19-Jan-2011 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 111 111 C1[X(C12H23BrP2Pd)] C1[X(C12H23BrP2Pd)] 392.39992199999983 0 1 AuxInfo=1/0/N:36,32,34,30,31,29,4;17,21,25,1;5,9,13,3;2/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:39P4PdP4Br2CHHHCHHHCHHHCHHHCHHHCHHHCC3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2s4;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /opt/G09/g09/l1.exe /scratch/Gau-21691.inp -scrdir=/scratch/ nproc=8 mem=19000MB #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=thf) opt=(ts,noeigentest, 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=20,74=-5/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=2,72=20,74=-5,82=7/1,2,3 4/5=5,16=3/1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 106 31 79 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 105.9032000 30.9737634 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /opt/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 31 31 32 32 34 34 36 2 17 21 25 3 4 29 5 9 13 29 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 33 34 35 36 37 36 38 39 2.4448 1.8563 1.8543 1.8561 2.3987 2.7551 2.1104 1.8567 1.8533 1.8559 2.2648 1.0961 1.0935 1.0939 1.0936 1.0959 1.0939 1.0963 1.094 1.0936 1.0939 1.0962 1.0938 1.0938 1.096 1.0938 1.0961 1.0938 1.094 1.4068 1.4074 1.4003 1.0831 1.3968 1.0834 1.3986 1.0869 1.402 1.087 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 17 17 21 1 1 1 3 3 2 2 2 5 5 9 3 3 3 6 6 7 3 3 3 10 10 11 3 3 3 14 14 15 1 1 1 18 18 19 1 1 1 22 22 23 1 1 1 26 26 27 2 2 4 4 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 17 21 25 21 25 25 3 4 29 4 29 5 9 13 9 13 13 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 115.8692 114.2483 121.0327 101.0162 100.5134 101.1778 131.7935 107.7685 115.0431 115.4692 107.4537 120.8048 115.9559 114.4636 101.2227 100.2851 101.1094 111.1016 110.2567 109.464 108.743 109.0922 108.1218 109.4757 111.4008 109.324 109.2863 108.115 109.1761 111.3685 109.525 109.4574 109.0293 109.1687 108.2327 109.5 111.344 109.5209 109.0455 108.2065 109.1644 109.3395 111.4113 109.6066 109.1959 108.0794 109.1433 111.2228 109.4823 110.0418 109.1292 108.8947 108.0043 108.7944 116.662 112.7026 113.0694 120.1721 119.2813 120.2657 120.4529 119.2622 120.2279 120.5081 120.6144 119.0801 120.2901 120.7256 119.0835 120.1879 119.4819 120.2762 120.2187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 17 17 17 21 21 21 25 25 25 2 2 2 21 21 21 25 25 25 2 2 2 17 17 17 25 25 25 2 2 2 17 17 17 21 21 21 1 1 1 4 4 4 29 29 29 1 1 3 3 2 2 2 9 9 9 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 5 5 5 9 9 9 2 2 4 4 31 31 2 2 4 4 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 3 3 3 3 3 3 3 3 3 29 29 29 29 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 4 29 3 4 29 3 4 29 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 5 9 13 5 9 13 5 9 13 30 31 30 31 6 7 8 6 7 8 6 7 8 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 32 33 32 33 32 33 34 35 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 31.2227 -121.9209 -179.27 -85.6066 121.2498 63.9007 153.12 -0.0236 -57.3727 62.8267 -176.5065 -55.6769 -173.1593 -52.4924 68.3372 -69.4501 51.2167 172.0464 56.9014 177.6929 -61.4031 -68.2128 52.5788 173.4828 -171.3893 -50.5978 70.3062 179.5515 -59.7666 58.7914 -51.432 69.2499 -172.1921 52.1466 172.8285 -68.6136 -147.778 89.3853 -27.8019 3.764 -119.0727 123.74 61.0324 -61.8043 -178.9916 -15.9317 -155.8347 140.7042 0.8013 177.8119 -61.5547 57.2658 -52.5594 68.0739 -173.1056 51.0706 171.704 -69.4755 60.4016 -178.6094 -57.8596 -72.228 48.761 169.5108 -175.1994 -54.2104 66.5394 178.0732 -61.2478 57.2647 -51.0549 69.6241 -171.8634 52.6671 173.3461 -68.1414 -130.3313 49.5688 145.1932 -34.9066 7.9249 -172.175 127.5887 -51.9217 -144.6828 35.8068 -7.5578 172.9318 -3.7461 177.6759 176.354 -2.224 3.0075 -177.6329 -177.4835 1.8761 -0.7555 -179.0046 177.8052 -0.4439 1.1296 179.3797 -178.223 0.0271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 227 234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 61145 LenC2= 12644 LenP2D= 35743. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 443 RedAO= T NBF= 443 NBsUse= 443 1.00D-06 NBFU= 443 Internal Forces: Max 0.000024288 RMS 0.000006086 saddle point Step number 227 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.01221 0.00014 0.00133 0.00147 0.00169 0.00188 0.00217 0.00259 0.00328 0.00524 0.00743 0.01096 0.01271 0.01367 0.01656 0.01723 0.01746 0.01859 0.01925 0.02020 0.02310 0.02401 0.02553 0.02859 0.03301 0.03656 0.03816 0.03921 0.03940 0.03966 0.04031 0.04047 0.04096 0.04110 0.04136 0.04138 0.04183 0.04320 0.04785 0.05024 0.05405 0.06493 0.06591 0.06817 0.06935 0.07279 0.07344 0.09184 0.10500 0.10726 0.10816 0.10827 0.10874 0.10893 0.11093 0.11118 0.11185 0.11229 0.11283 0.11469 0.11981 0.12072 0.12086 0.12123 0.12176 0.12357 0.13615 0.13833 0.14276 0.14530 0.14550 0.14658 0.16839 0.18014 0.18619 0.19401 0.20247 0.20360 0.20451 0.20552 0.21195 0.21479 0.28242 0.33694 0.33730 0.33737 0.33757 0.33803 0.33824 0.34233 0.34270 0.34301 0.34327 0.34386 0.34412 0.34727 0.34738 0.34752 0.34766 0.34823 0.35052 0.35098 0.35553 0.35837 0.36085 0.36400 0.37440 0.38786 0.41799 0.46250 0.49156 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R11 D83 D78 R6 D84 1 0.70665 0.22757 -0.22479 0.22100 0.21717 D77 D2 D5 D8 D80 RFO step: Lambda0=1.862403554D-08 Lambda=-8.61532923D-07. 1 2 3 0.01755316 0.00010949 0.00000000 0.00005719 0.00000065 0.00000065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.066579 0.017551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.214438e-07 (5D, 7F) 5 9 13 17 21 25 29 30 31 32 34 36 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 33 35 37 38 39 1 3 4 6-31+G(d,p) 2 SDD 0.10000e-02 0.10000e-05 F 1 15 No pseudopotential on this center. 2 46 18 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 12.4300000 6.1707590 240.22904000 35.17194300 0.00000000 0.00000000 P - G 2 2 11.0800000 5.8295540 170.41727600 28.47213300 0.00000000 0.00000000 D - G 2 2 9.5100000 4.1397810 69.01384500 11.75086200 0.00000000 0.00000000 F - G 2 2 13.2700000 6.6300000 -31.92955400 -5.39821700 0.00000000 0.00000000 3 15 No pseudopotential on this center. 4 35 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. Raffenetti 2 on 443 809 462 89 89 2094.9796028403 443 A IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 39 39 39 7.50e-01 80 F PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.39992199999983 AuxInfo=1/0/N:36,32,34,30,31,29,4;17,21,25,1;5,9,13,3;2/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:39P4PdP4Br2CHHHCHHHCHHHCHHHCHHHCHHHCC3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2s4;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.444848 0.000000 4.421272 2.398687 0.000000 4.204631 2.755086 4.362102 0.000000 5.964387 3.709837 1.856749 4.623177 0.000000 6.804033 4.648619 2.472710 5.718997 1.096077 0.000000 6.315425 3.909136 2.459541 4.382470 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1.48054 1.48123 1.48629 1.50556 1.51990 1.60082 1.61646 1.66926 1.69257 1.71264 1.75410 1.78789 1.80358 1.81220 1.83371 1.89405 1.92360 1.96651 1.97456 1.99533 2.00434 2.03388 2.03555 2.03666 2.03860 2.03993 2.04159 2.04306 2.04654 2.04946 2.05919 2.09036 2.10038 2.10273 2.10506 2.10971 2.11061 2.11604 2.12750 2.13239 2.14237 2.14270 2.14660 2.14775 2.15172 2.15551 2.20763 2.21300 2.21634 2.22120 2.28383 2.29815 2.34787 2.34803 2.35059 2.35189 2.35442 2.35832 2.37421 2.37989 2.38154 2.38611 2.38856 2.38916 2.39259 2.40097 2.40298 2.43465 2.47138 2.50057 2.53452 2.54241 2.55375 2.60619 2.61761 2.63926 2.64132 2.65344 2.65715 2.67107 2.67339 2.67356 2.68709 2.73096 2.74452 2.77087 2.80697 2.80881 2.81009 2.81316 2.83486 2.84637 2.84740 2.85674 2.85810 2.85972 2.86098 2.86717 2.88757 2.97557 3.06515 3.18025 3.24749 3.24919 3.25440 3.25482 3.25669 3.25768 3.28014 3.30253 3.32154 3.43081 3.43461 3.43957 3.44817 3.44914 3.45225 3.45670 3.46110 3.46307 3.46395 3.46740 3.46949 3.47573 3.54241 3.89297 8.95883 39.89853 40.14221 40.30538 51.43328 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P Pd P Br C H H H C H H H C H H H C H H H C H H H C H H H C C C C H C H C H H H 0.014436 0.547114 0.010738 -0.302924 -0.565992 0.170342 0.170080 0.181834 -0.569521 0.181025 0.169689 0.177735 -0.548204 0.168925 0.179739 0.177614 -0.556892 0.179688 0.169316 0.177654 -0.564174 0.178137 0.169555 0.176703 -0.567998 0.170380 0.182397 0.174864 -0.215327 0.003940 0.046006 -0.280673 0.139146 -0.213357 0.133423 -0.076317 0.137484 0.136349 0.137066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 13 17 21 25 29 30 31 32 34 36 P Pd P Br C C C C C C C C C C C C 0.014436 0.547114 0.010738 -0.302924 -0.043735 -0.041072 -0.021926 -0.030235 -0.039779 -0.040357 -0.215327 0.143087 0.179429 -0.143189 -0.077008 0.060749 0.00000 1.5751 4.5804 -4.2771 6.4618 -123.2820 -137.4667 -147.8329 -5.8741 0.5616 7.7213 12.9119 -1.2728 -11.6390 -5.8741 0.5616 7.7213 22.7481 30.0614 54.0957 2.3711 7.4864 9.7692 7.0761 3.1669 -1.7432 -6.0435 -3554.9753 -3317.1594 -1663.4609 11.4060 -12.2698 -84.8872 -30.2189 -6.8587 -44.5404 -1157.7395 -889.1941 -786.5600 -7.4811 8.3580 18.7590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.39992199999983 AuxInfo=1/0/N:36,32,34,30,31,29;17,21,25,1;5,9,13,3;4;2/E:(2,3)(4,5);2*(1,2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:39P4PdP4Br0CHHHCHHHCHHHCHHHCHHHCHHHC3CC3C3HC3HC3HHH/rB:s1;s2;;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2;s2s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418811 0.000000 3.836776 2.348229 0.000000 5.764411 3.580906 3.954434 0.000000 5.511731 3.576469 1.844189 3.843448 0.000000 6.266659 4.529453 2.453651 4.619505 1.095407 0.000000 5.687306 3.767782 2.437700 4.393440 1.093834 1.782381 0.000000 5.871778 3.685494 2.431821 2.953539 1.092563 1.788852 1.779705 0.000000 4.182276 3.589335 1.849308 5.794944 2.862205 2.999806 3.065326 3.834522 0.000000 4.309800 3.727432 2.444900 6.183697 3.131750 3.401384 2.938243 4.140977 1.093672 0.000000 5.229346 4.540257 2.458166 6.257359 2.947003 2.671656 3.234570 3.966520 1.095534 1.782833 0.000000 3.720572 3.776087 2.449354 6.321671 3.833573 3.977569 4.107535 4.720484 1.092189 1.774505 1.780068 0.000000 4.618906 3.531354 1.846794 4.148668 2.883456 2.981704 3.849262 3.141280 2.885113 3.858178 3.037912 3.092559 0.000000 5.545281 4.499802 2.459981 4.885448 3.005629 2.692120 3.991498 3.381702 3.006084 4.023601 2.750249 3.303103 1.095581 0.000000 5.034939 3.658759 2.431582 3.355387 3.115349 3.316500 4.146329 2.980127 3.849220 4.733728 4.025144 4.121144 1.092839 1.786652 0.000000 4.171049 3.673827 2.442590 4.790580 3.853385 3.986223 4.729482 4.161163 3.128958 4.141199 3.407202 2.941009 1.093595 1.784891 1.776525 0.000000 1.851176 3.550766 5.119729 6.151527 6.813667 7.558054 7.155864 6.973918 5.731172 6.038689 6.697571 5.182327 5.397295 6.398936 5.570135 4.754972 0.000000 2.445332 3.627172 5.541905 5.911145 7.087726 7.928670 7.382158 7.112330 6.377079 6.612619 7.370956 5.966050 5.922601 6.980017 5.934901 5.413067 1.093472 0.000000 2.466727 4.533362 5.996094 7.246586 7.742073 8.444493 8.051725 7.976860 6.367854 6.637181 7.324676 5.686029 6.244078 7.188092 6.502748 5.501013 1.095586 1.783881 0.000000 2.446108 3.713062 4.949681 5.851184 6.658194 7.315704 7.158905 6.761505 5.681911 6.176098 6.545814 5.121306 4.855946 5.844186 4.947892 4.122048 1.093787 1.772575 1.783387 0.000000 1.850174 3.758887 4.173856 6.981202 5.957352 6.447603 6.204428 6.547019 3.813246 4.080217 4.708004 2.944919 4.638444 5.326656 5.347261 3.952918 2.866537 3.839756 2.978687 3.113849 0.000000 2.447210 3.910303 3.905748 6.738481 5.725868 6.096365 6.151290 6.286960 3.628269 4.175703 4.376195 2.697548 3.947658 4.581485 4.675604 3.113561 3.129989 4.155979 3.354587 2.982789 1.093767 0.000000 2.461295 4.683280 5.265136 7.906240 7.051943 7.535935 7.281740 7.628578 4.849279 5.066223 5.702985 3.923893 5.635602 6.310460 6.312275 4.858536 2.958817 3.962081 2.656157 3.308576 1.095225 1.781895 0.000000 2.448308 3.980567 4.063577 7.303052 5.710159 6.137862 5.822846 6.443254 3.273951 3.353155 4.148558 2.406056 4.783862 5.329801 5.623424 4.253679 3.839261 4.725801 3.968969 4.149166 1.093410 1.776549 1.779476 0.000000 1.849633 3.594988 5.216150 7.034651 6.680613 7.499860 6.581457 7.091373 5.280638 5.044878 6.362407 4.867473 6.314164 7.187005 6.759404 5.948113 2.881560 3.118958 3.008074 3.853582 2.868951 3.845953 3.006399 3.083385 0.000000 2.466800 4.566722 6.075480 7.970153 7.632802 8.396653 7.575398 8.075019 5.990184 5.801751 7.038514 5.418768 7.011400 7.862292 7.494296 6.507987 3.008543 3.353236 2.724117 4.011492 2.983262 3.999018 2.708671 3.289839 1.095505 0.000000 2.441293 3.667044 5.629370 6.844238 6.952001 7.867462 6.806676 7.226098 5.960687 5.689745 7.055964 5.684208 6.786495 7.724109 7.087314 6.509712 3.117298 2.959160 3.353473 4.141804 3.840241 4.731443 3.998567 4.116518 1.093522 1.784817 0.000000 2.444177 3.782305 5.112486 7.306410 6.432589 7.216487 6.186567 6.959405 4.911812 4.475638 5.970735 4.585266 6.421577 7.194416 6.970825 6.163600 3.853589 4.143899 4.010737 4.738316 3.117555 4.136440 3.378454 2.934543 1.093798 1.783863 1.772448 0.000000 4.271008 2.015110 3.444605 2.484501 3.710109 4.784917 3.739373 3.326976 4.976922 4.981702 5.752199 5.467268 4.588156 5.460938 4.327961 5.062453 5.086912 4.786099 6.119050 5.233837 5.762789 5.905642 6.651046 5.937768 5.063799 6.100803 4.756180 5.196746 0.000000 3.990874 2.369780 4.425398 3.244900 5.035212 6.098760 5.079583 4.690962 5.858449 5.856119 6.750578 6.138279 5.420828 6.409467 5.136937 5.658379 4.423662 3.864965 5.411022 4.711440 5.728779 5.988986 6.447680 6.080113 4.565538 5.520692 4.026567 4.928871 1.420870 0.000000 5.273924 3.063422 4.024000 3.227882 3.726213 4.788610 3.398110 3.358726 5.340388 5.119626 6.022195 6.017490 5.408770 6.115489 5.223831 6.038971 6.316186 6.022073 7.297972 6.553947 6.678427 6.903578 7.593688 6.656458 5.778186 6.863498 5.434279 5.679209 1.414587 2.459569 0.000000 4.766227 3.498245 5.593000 4.406239 6.063842 7.155515 5.897840 5.748355 6.853465 6.663195 7.781725 7.147173 6.762677 7.725266 6.526733 7.001408 5.196747 4.491125 6.046732 5.691905 6.569052 7.004733 7.183455 6.849598 4.810355 5.735421 4.020945 5.102791 2.447642 1.419342 2.825187 0.000000 3.842800 2.597849 4.662243 3.275784 5.500347 6.503036 5.727996 5.125229 6.151529 6.308078 7.041245 6.290599 5.326463 6.377621 4.954084 5.412031 3.834114 3.186091 4.843996 3.992384 5.571732 5.732158 6.211993 6.105583 4.636966 5.466852 4.135867 5.207834 2.188014 1.086808 3.435418 2.164745 0.000000 5.843204 3.964067 5.251493 4.371840 5.013372 6.062006 4.521477 4.709523 6.389129 6.003592 7.134561 7.012262 6.720054 7.453158 6.562983 7.275529 6.837764 6.401217 7.739287 7.247423 7.372911 7.760914 8.188146 7.330565 5.940039 7.003227 5.398795 5.801841 2.416071 2.808184 1.388471 2.424483 3.877874 0.000000 5.837109 3.545451 3.833295 3.351971 3.062231 4.045237 2.625337 2.683157 5.073418 4.849678 5.590228 5.900464 5.219603 5.759078 5.071756 5.998178 7.010980 6.837029 7.999400 7.164407 7.034149 7.172940 8.020002 6.900991 6.450468 7.540559 6.239920 6.238603 2.174111 3.443218 1.084567 3.909737 4.336200 2.153002 0.000000 5.628332 4.149652 5.934972 4.868720 6.055687 7.140714 5.669307 5.758089 7.081537 6.724776 7.947224 7.531032 7.316331 8.174919 7.131570 7.703570 6.356548 5.745641 7.186330 6.881706 7.330525 7.813632 8.007285 7.425385 5.497114 6.480727 4.744699 5.532156 2.810054 2.434414 2.442742 1.386715 3.398511 1.414844 3.426853 0.000000 5.044631 4.217304 6.447579 5.181119 7.067369 8.152703 6.939967 6.755761 7.667757 7.496241 8.638535 7.849044 7.513949 8.523894 7.261162 7.635634 5.161462 4.298387 5.902780 5.731392 6.889384 7.376008 7.363957 7.271678 4.902994 5.689175 3.972519 5.345114 3.429749 2.167647 3.910916 1.087361 2.478775 3.414501 4.995305 2.152537 0.000000 6.729688 4.878772 5.904169 5.174502 5.411062 6.388156 4.751675 5.150044 6.888548 6.388333 7.555783 7.596573 7.448974 8.085449 7.334778 8.076268 7.835531 7.429407 8.707804 8.271118 8.169685 8.586956 8.995449 8.015669 6.701643 7.761164 6.181790 6.426897 3.400270 3.895424 2.140177 3.405456 4.964644 1.087408 2.469393 2.169167 4.309310 0.000000 6.418280 5.154293 6.961537 5.891169 7.048154 8.122838 6.579687 6.771016 8.009679 7.569169 8.885598 8.444797 8.385329 9.237983 8.216692 8.754577 7.099457 6.426882 7.844795 7.710843 8.123759 8.688733 8.726836 8.192369 6.026367 6.943205 5.177268 6.024499 3.896026 3.422033 3.418737 2.150363 4.297559 2.169837 4.313960 1.086074 2.486736 2.492270 0.000000 C12H23BrP2Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.39992199999983 AuxInfo=1/0/N:36,32,34,30,31,29;17,21,25,1;5,9,13,3;4;2/E:(2,3)(4,5);2*(1,2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:39P4PdP4Br0CHHHCHHHCHHHCHHHCHHHCHHHC3CC3C3HC3HC3HHH/rB:s1;s2;;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2;s2s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3242436 0.2284818 0.1756797 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 46. NRdTot= 2546 NPtTot= 340276 NUsed= 358618 NTot= 358650 NSgBfM= 457 457 457 457 457 NAtAll= 39 39. PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 61145 LenC2= 12687 LenP2D= 35839. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 443 RedAO= T NBF= 443 NBsUse= 443 1.00D-06 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 46. NRdTot= 2546 NPtTot= 340276 NUsed= 358618 NTot= 358650 NSgBfM= 456 456 456 456 456 NAtAll= 39 39. 1 functional with IExCor= 402 diagonalized for initial guess. = 1.60D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 : IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 = 1.000000 1.000000 1.000000 1.000000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Closed 1 1 1 -3840.87198407408 -3844.84379928606 -3.971815211979 -3843.31444212947 1.529357156589 -3852.07441673571 -8.759974606236 -3849.31173233297 2.762684402736 -3852.43475895052 -3.123026617551 -3853.12386928650 -0.689110335982 -3853.27583685251 -0.151967566004 -3853.27246057292 0.003376279585 -3853.27972591647 -0.007265343545 -3853.28079662775 -0.001070711283 -3853.28083069080 -0.000034063045 -3853.28083405366 -0.000003362868 -3853.28083439436 -0.000000340700 -3853.28083448883 -0.000000094464 -3853.28083449749 -0.000000008660 -3853.28083449883 -0.000000001341 -3853.28083449889 -0.000000000058 -3853.28083449897 -0.000000000085 -3853.28083449968 -0.000000000707 -3853.28083449976 -0.000000000081 -3853.28083449986 -0.000000000104 -3853.28083450 22 0.3003e-08 2.0226 3.768015711549e+03 -1.332849628378e+04 3.612220134886e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 358254 words used for storage of precomputed grid. IEnd= 1023889 IEndB= 1023889 NGot= 2490368000 MDV= 2489574658 LenX= 2489574658 LenY= 2489360752 Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.64D+02 1.19D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D+02 1.52D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.14D-03 9.56D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-05 4.76D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D-08 1.76D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-11 5.08D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-12 1.31D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.62D-14 3.22D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-16 2.74D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 1.33D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 374.995 27.584 402.959 17.381 23.038 345.337 428.294 35.972 463.753 20.827 29.022 419.788 6.19697119e-01 1.80208358e+00 -1.68273536e+00 3.74994810e+02 2.75840019e+01 4.02958691e+02 1.73814067e+01 2.30375867e+01 3.45336747e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 46 15 35 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000021124 -0.000089727 -0.000873428 -0.000286794 -0.000009336 0.000852779 -0.000219051 -0.000063224 -0.000174088 -0.000013862 0.000131012 0.000048022 0.000204304 -0.000087051 -0.000031889 -0.000009410 -0.000023191 0.000070116 0.000070910 -0.000071158 -0.000068027 -0.000006414 -0.000053160 -0.000036808 0.000081006 0.000049369 0.000098677 -0.000134224 0.000099965 -0.000069156 -0.000050950 0.000005612 -0.000007930 -0.000018856 -0.000020893 -0.000012531 0.000028661 0.000077848 -0.000000148 0.000012294 -0.000005988 -0.000014621 0.000001985 0.000025677 -0.000015632 0.000049653 0.000040032 -0.000029873 -0.000140425 -0.000109826 0.000022677 0.000029906 0.000045996 0.000038926 -0.000013914 -0.000023948 0.000006309 0.000006364 -0.000067261 0.000017006 0.000495844 0.000121622 0.000049133 0.000023014 -0.000051159 0.000011078 0.000072815 -0.000034101 -0.000154020 0.000071045 0.000086509 -0.000102000 -0.000362765 -0.000090789 0.000109774 -0.000086593 0.000098471 0.000062724 0.000009694 0.000004159 0.000049601 -0.000151359 0.000052784 -0.000029949 0.000007124 0.000338970 -0.000200653 -0.000129854 0.000004798 0.000118632 0.000066289 -0.000292155 0.000234752 -0.000024600 -0.000007783 -0.000035454 0.000203677 -0.000136365 0.000103381 0.000028059 0.000104105 0.000031756 0.000154959 -0.000017770 -0.000060880 0.000009890 0.000010942 -0.000030360 0.000007942 -0.000013386 0.000014730 -0.000002005 -0.000001137 -0.000013574 -0.000005487 -0.000028462 0.000020950 0.000873428 0.000155734 (Enter /opt/G09/g09/l716.exe) Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D+02 1.36D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D+00 1.67D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.46D-03 1.93D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-05 9.75D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.21D-08 3.45D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.27D-11 8.23D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-12 1.71D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.29D-14 4.25D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-16 2.47D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-16 1.15D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.16D+02 1.29D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.27D-03 1.80D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.63D-05 9.21D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.92D-08 3.12D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.56D-11 7.78D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-12 1.70D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-13 5.87D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.59D-16 2.84D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-16 1.03D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.11D+02 1.32D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D+02 1.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D+00 1.80D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.31D-03 1.35D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D-05 7.94D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.10D-08 2.74D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 1.55D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-12 2.62D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-13 5.22D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.65D-16 2.62D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-16 1.56D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.68D-17 1.07D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.94D+02 1.25D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D+02 1.76D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D+00 1.86D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.68D-03 1.18D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-05 7.09D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.38D-08 2.29D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.20D-11 1.33D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.04D-12 2.41D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.32D-14 3.44D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.00D-16 2.69D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.19D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.13D+02 1.30D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D+02 1.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D+00 1.72D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.45D-03 1.51D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-05 8.25D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-08 2.82D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.28D-11 6.42D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.31D-12 2.36D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-13 6.22D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-15 4.99D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.32D-17 1.40D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D+02 1.32D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.47D-03 1.83D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-05 9.68D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.20D-08 3.59D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.25D-11 7.62D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-12 2.59D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-13 5.76D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-15 7.90D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.56D-17 1.31D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.35D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.78D-03 1.86D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.93D-05 9.88D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.42D-08 3.61D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.66D-11 8.48D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.22D-12 2.64D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-13 4.53D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.33D-16 3.32D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.28D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.16D+02 1.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D+02 1.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D+00 1.64D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.69D-03 1.55D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-05 8.09D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.22D-08 2.80D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.26D-11 5.92D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.91D-12 2.61D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-13 5.12D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-16 3.03D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 1.64D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.91D+02 1.23D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D+02 1.69D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.46D-03 1.19D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-05 6.25D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.33D-08 1.95D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.57D-11 9.12D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-12 2.84D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-13 4.94D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.68D-16 2.18D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.20D-17 1.20D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.76D+02 1.21D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D+02 1.57D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D+00 1.83D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.52D-03 1.11D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-05 5.26D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D-08 1.71D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-11 8.05D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-12 1.38D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-13 5.93D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.70D-16 3.46D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-16 1.47D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.95D-17 1.14D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.30D+02 1.06D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 9.00D+01 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.87D-03 8.27D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-05 4.65D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.94D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-11 5.87D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-12 1.32D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.40D-14 2.18D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.04D-16 1.87D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-16 1.62D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.23D+02 8.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D+02 1.15D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.53D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.76D-03 6.81D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.13D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-08 1.93D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 5.77D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-12 1.28D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.33D-14 2.09D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.79D-16 6.04D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-16 1.41D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.51D+02 1.00D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D+02 1.23D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.37D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.77D-03 7.62D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-05 3.62D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.64D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.26D-11 6.13D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-12 1.72D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.45D-14 3.03D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.66D-16 2.28D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-16 1.18D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.17D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D-16 1.02D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.63D+02 1.07D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.34D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+00 1.24D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D-03 8.36D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-05 4.08D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-08 1.45D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-11 5.01D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-12 1.65D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.04D-14 3.19D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.03D-16 2.82D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-16 1.18D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.69D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D+02 1.41D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D+00 1.23D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.08D-03 7.80D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-05 4.23D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-08 1.49D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.23D-11 6.41D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D-12 2.12D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-13 4.38D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.66D-16 2.22D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.08D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-16 1.94D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.77D+02 1.16D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+02 1.43D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.40D-03 8.38D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-05 4.44D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.47D-08 1.62D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.19D-11 7.06D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-12 1.82D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 3.94D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-16 2.24D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.77D+02 1.16D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+02 1.43D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.39D-03 8.11D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-05 4.22D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-08 1.71D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.18D-11 6.58D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-12 1.60D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-13 5.06D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-15 5.87D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.62D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-16 1.15D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.21D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 9.04D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-05 4.47D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-08 1.43D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.16D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-12 2.00D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.63D-14 3.23D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-16 1.99D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-16 1.02D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.75D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.41D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.35D-03 8.13D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-05 4.40D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-08 1.56D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.02D-11 5.73D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-12 1.37D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.64D-14 2.13D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.86D-16 2.35D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-16 1.20D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.75D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D+02 1.44D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.21D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D-03 8.42D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-05 4.45D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D-08 1.55D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.07D-11 7.48D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D-12 1.64D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.41D-13 3.13D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-15 5.14D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-16 1.44D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.78D+02 1.17D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D+02 1.42D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.41D+00 1.21D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.55D-03 7.86D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D-05 4.07D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.63D-08 1.72D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.12D-11 5.46D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-12 1.11D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D-14 4.10D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.09D-16 2.03D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.99D-17 1.06D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.84D+02 1.22D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+02 1.43D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D+00 1.24D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D-03 6.77D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-05 3.48D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.15D-08 1.88D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.71D-11 7.99D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D-12 2.07D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-13 3.74D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.52D-16 3.91D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-16 1.62D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.86D+02 1.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D+02 1.55D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D+00 1.32D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.02D-03 6.91D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-05 3.73D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.70D-08 1.99D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.04D-11 7.70D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.31D-12 1.87D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-13 3.13D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.47D-16 3.29D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-16 1.64D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.94D+02 1.30D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D+02 1.68D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D+00 1.17D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.08D-03 7.44D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-05 4.25D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.82D-08 1.95D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.18D-11 7.83D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D-12 2.26D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 3.73D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.08D-16 3.42D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 1.89D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.39D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 7.74D-17 1.14D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.03D+02 1.36D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D+02 2.11D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D+00 1.21D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.47D-03 8.74D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.48D-05 4.56D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-08 1.95D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.44D-11 1.15D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-12 2.03D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-13 3.27D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-15 3.41D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-16 1.23D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.51D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.11D+02 1.41D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D+02 2.66D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D+00 1.35D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.76D-03 8.75D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.71D-05 4.67D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.61D-08 1.74D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.59D-11 9.70D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 2.07D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.58D-14 2.27D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.80D-16 3.00D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-16 1.80D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.67D-16 1.16D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.21D+02 1.47D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D+02 3.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D+00 1.56D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.20D-03 9.04D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-05 4.82D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.93D-08 1.91D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.39D-11 6.80D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-12 2.15D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-13 3.96D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.38D-16 3.71D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-16 1.50D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-16 1.65D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D+02 1.51D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D+02 3.28D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D+00 1.45D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-03 9.12D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.08D-05 5.15D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.07D-08 2.13D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-11 9.32D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-12 2.21D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-13 3.56D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-15 3.32D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.90D-16 1.67D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.16D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.37D+02 1.56D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D+02 3.46D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D+00 1.40D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.54D-03 9.09D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.09D-05 4.82D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.01D-08 2.00D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.61D-11 8.57D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.82D-12 2.25D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-13 2.85D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.60D-16 4.71D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-16 1.27D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.62D-17 1.31D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.46D+02 1.60D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D+02 3.61D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D+00 1.51D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.27D-03 1.03D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.34D-05 4.73D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D-08 1.87D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.61D-11 1.05D-06. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 2.19D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.57D-14 3.35D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.99D-16 3.23D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-16 1.49D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-16 1.51D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.59D+02 1.66D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D+02 3.82D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D+00 1.64D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.50D-03 1.09D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.70D-05 5.25D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D-08 1.72D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.11D-11 8.84D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 2.14D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 3.53D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-15 4.66D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.46D-16 1.61D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-16 1.71D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 5.97D-17 1.23D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.50D+02 1.63D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D+02 3.66D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+00 1.49D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.97D-03 1.07D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.68D-05 5.06D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.85D-08 1.88D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-10 1.23D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-12 2.16D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.80D-14 3.57D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.70D-16 4.52D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-16 2.06D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.55D+02 1.65D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D+02 3.74D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D+00 1.51D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.44D-03 1.12D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.08D-05 5.62D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.59D-08 2.36D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-10 1.09D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D-12 1.77D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.94D-14 3.51D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.84D-16 2.92D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-16 1.96D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.68D-17 1.09D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.55D+02 1.65D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D+02 3.72D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D+00 1.47D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.72D-03 1.15D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.33D-05 5.65D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.14D-08 2.48D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-10 1.05D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.37D-12 3.40D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-13 5.62D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.24D-15 6.17D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.43D-16 2.53D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-16 1.66D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-16 1.48D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.64D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D+02 3.80D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D+00 1.54D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 1.22D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.66D-05 5.33D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.74D-08 2.71D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-10 7.97D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-12 3.46D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-13 3.99D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-15 3.79D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.44D-16 2.69D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.71D+02 1.71D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D+02 3.85D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-02 1.26D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-05 5.30D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.60D-08 2.42D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.50D-11 6.44D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.82D-12 3.79D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.01D-14 2.46D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-16 2.53D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D-16 1.54D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-16 1.93D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.74D+02 1.72D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D+02 3.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.48D+00 1.61D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-02 1.22D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.07D-05 5.27D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.44D-08 2.71D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-10 7.31D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 2.39D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-13 5.07D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.66D-16 2.74D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.29D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D+02 1.73D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D+02 3.94D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D+00 1.68D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-02 1.30D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.98D-05 5.53D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.02D-08 2.38D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-10 1.21D-06. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-12 1.76D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.03D-14 3.09D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.30D-16 2.41D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-16 2.14D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.93D-17 1.23D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D+02 1.74D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 4.06D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D+00 1.87D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-02 1.27D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.16D-05 5.14D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.50D-08 2.50D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-10 7.58D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D-12 1.88D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-14 6.50D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.90D-16 3.49D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-16 1.62D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-16 1.37D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.82D+02 1.74D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.99D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-02 1.33D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.05D-05 5.56D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.11D-08 2.27D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-10 1.03D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.25D-12 2.25D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.66D-13 4.56D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-15 4.13D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.27D-17 1.27D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.66D-16 1.64D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.87D+02 1.76D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D+02 4.09D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.66D+00 1.95D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-02 1.30D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.14D-05 5.09D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.36D-08 2.56D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-10 7.62D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.03D-12 2.50D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.98D-14 2.92D-08. 11 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.47D-16 3.14D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-16 1.33D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.89D-17 1.10D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.85D+02 1.76D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 4.06D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D+00 2.09D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-02 1.25D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.04D-05 4.69D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.73D-08 2.94D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-10 1.11D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-12 1.59D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.07D-14 3.20D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.55D-16 2.49D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.62D-17 1.16D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.35D-17 1.08D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.88D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D+00 2.05D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-02 1.21D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.60D-05 4.89D-04. 94 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.66D-08 2.81D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.73D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D-12 2.09D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-13 2.87D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-16 3.37D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-16 1.51D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.63D-17 1.20D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.73D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.66D+00 2.18D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-02 1.12D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.38D-05 5.44D-04. 94 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.13D-08 3.38D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-10 1.01D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.20D-12 3.35D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-13 6.26D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.81D-16 2.98D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.09D-16 2.34D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-16 1.40D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D+02 1.74D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D+00 2.26D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-02 1.16D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.31D-05 5.64D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.83D-08 3.30D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-10 9.72D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.39D-12 3.42D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-13 4.45D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-15 5.31D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.03D-16 1.80D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-16 1.46D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.80D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D+00 2.23D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-02 1.21D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.22D-05 5.87D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.80D-08 3.19D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-10 9.39D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.00D-12 2.44D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.56D-14 2.87D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.41D-16 2.29D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-16 1.74D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.29D-17 1.09D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D+02 1.72D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.86D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D+00 2.10D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-02 1.14D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.43D-05 6.49D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.15D-08 3.19D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-10 9.98D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-12 1.94D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.19D-14 3.51D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-15 4.29D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.07D-16 2.23D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.72D+02 1.71D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.85D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D+00 2.04D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-02 1.31D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.43D-05 6.52D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.54D-08 3.07D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-10 9.63D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.65D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.54D-14 2.45D-08. 3 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.04D-16 4.49D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-16 1.62D-09. Inverted reduced A of dimension 726 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.63D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D+02 3.76D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D+00 2.09D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-02 1.59D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D-05 6.22D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.66D-08 2.57D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-10 9.75D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D-12 3.53D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-13 5.26D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-15 5.87D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-16 1.87D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-16 1.24D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.67D+02 1.69D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D+02 3.76D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 1.75D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-02 1.42D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.92D-05 6.42D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.67D-08 2.41D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-10 9.05D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-12 1.46D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.88D-14 3.56D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-15 5.79D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.01D-17 1.12D-09. Inverted reduced A of dimension 723 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.63D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D+02 3.78D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D+00 1.83D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-02 1.46D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-05 6.14D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.01D-08 2.57D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-10 8.87D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-12 1.67D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-13 3.82D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.26D-16 3.93D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-16 3.40D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-16 1.60D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-16 1.34D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.47D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.59D+02 1.67D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D+02 3.78D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D+00 1.96D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 1.48D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.37D-05 5.74D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.61D-08 2.76D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-10 9.76D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-12 1.47D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.08D-14 2.82D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.50D-16 3.75D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.37D-16 1.50D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.72D-17 1.48D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.66D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D+02 3.77D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D+00 2.06D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 1.48D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.22D-05 5.85D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.35D-08 2.90D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-10 9.89D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-12 1.59D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.02D-14 2.47D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.54D-16 3.91D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-16 2.27D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D-17 1.12D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.51D+02 1.65D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D+02 3.70D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.45D+00 2.01D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.87D-03 1.33D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.07D-05 5.81D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.46D-08 2.88D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-10 9.90D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-12 1.61D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.03D-14 2.26D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.50D-16 4.10D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-16 1.74D-09. Inverted reduced A of dimension 727 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.50D+02 1.65D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+02 3.74D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D+00 1.87D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.70D-03 1.27D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.01D-05 5.77D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.56D-08 2.86D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-10 1.04D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D-12 2.08D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.36D-14 1.94D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.38D-16 4.00D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-16 1.83D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-16 1.33D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.54D+02 1.66D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+02 3.79D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D+00 1.72D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.56D-03 1.09D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.88D-05 6.01D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.24D-08 2.82D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-10 8.90D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-12 2.14D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-13 3.22D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.84D-16 4.34D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.66D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.67D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+02 3.82D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D+00 1.58D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.37D-03 9.70D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.81D-05 6.03D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.05D-08 2.79D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-10 8.65D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.63D-12 3.16D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-13 3.11D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.71D-16 3.03D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D-16 2.40D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.37D-17 1.27D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.55D+02 1.67D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.52D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.32D-03 9.16D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 6.07D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.34D-08 2.99D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.55D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-12 2.48D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.42D-14 1.93D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D-16 1.54D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-16 1.63D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.78D-17 1.36D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.85D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.47D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.40D-03 9.42D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 5.86D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.51D-08 3.26D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 8.28D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-12 1.75D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D-14 2.47D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.70D-16 2.92D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-16 1.26D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.53D+02 1.67D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+02 3.80D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.37D+00 1.56D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.32D-03 9.90D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.06D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.11D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.75D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-12 4.32D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-13 3.32D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.37D-16 2.76D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.55D+02 1.67D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.49D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.31D-03 9.29D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.95D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.40D-08 3.15D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.94D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D-12 3.25D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.86D-14 2.54D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-16 1.99D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.88D-17 1.29D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-16 1.39D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.47D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.40D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.92D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.16D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.91D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.62D-12 2.91D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.49D-14 2.29D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-16 1.97D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.75D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.56D-17 1.02D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.47D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.36D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-05 5.97D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.15D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.78D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-12 3.15D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.82D-14 2.57D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.50D-16 2.07D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.95D-17 1.25D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.92D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.43D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.93D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-12 2.26D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.96D-14 2.66D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.01D-16 3.29D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D-16 1.95D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.47D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.35D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-05 5.98D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.15D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.78D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-12 3.40D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.57D-14 2.60D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.70D-16 2.98D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-16 1.01D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.92D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.93D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-12 2.26D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.83D-14 3.04D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.23D-16 2.62D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.55D-16 2.68D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.51D-17 1.21D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.34D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-05 5.99D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.15D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.05D-12 3.36D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-13 5.08D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-15 4.74D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.12D-16 1.87D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-16 1.44D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.02D-17 1.08D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-12 2.49D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.65D-14 2.03D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-16 1.94D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-16 1.55D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.02D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-05 5.99D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.75D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.02D-12 3.29D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-13 4.36D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.46D-16 3.45D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-16 1.79D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-16 1.65D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D-12 2.28D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.32D-14 2.15D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.69D-15 6.21D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-16 1.47D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-17 1.32D-09. Inverted reduced A of dimension 729 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.89D-12 3.15D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.62D-14 3.50D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.31D-16 3.35D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-16 1.75D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-12 2.29D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.57D-14 2.62D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-15 4.68D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.44D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.20D-12 3.41D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-13 3.88D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.16D-16 3.16D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-16 1.55D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-12 2.35D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.07D-14 2.18D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.37D-16 3.32D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.26D-17 1.55D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.70D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.90D-12 3.24D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.30D-14 3.90D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.94D-16 2.98D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D-16 2.09D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-16 1.42D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.98D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D-12 2.62D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.46D-14 1.86D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.02D-16 2.04D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-16 1.78D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-16 1.06D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.70D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-12 3.42D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-13 4.56D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-15 4.37D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.10D-16 3.65D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D-16 1.40D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D-16 1.55D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.02D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-12 2.64D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.36D-14 2.76D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.71D-16 2.13D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-16 1.69D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.70D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-12 3.21D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.13D-14 2.88D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.12D-16 2.29D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 2.04D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.68D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-12 2.60D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.22D-14 1.76D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.65D-16 2.17D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-16 1.73D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-16 1.39D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-16 1.50D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.73D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-12 3.37D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-13 3.85D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.99D-16 2.39D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.59D-16 2.84D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-16 1.38D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-12 2.69D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.65D-14 2.43D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-16 1.47D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D-16 1.82D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-16 1.28D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.70D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-12 3.39D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-13 3.97D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.86D-16 5.89D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-16 1.64D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-16 2.02D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 3.94D-17 1.18D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 2.59D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.42D-14 1.97D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.20D-16 2.79D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.73D-16 1.99D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-16 1.10D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D-12 3.12D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.38D-14 2.92D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.17D-16 2.67D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 1.54D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D-12 2.50D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-14 2.54D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-16 1.77D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.58D-17 1.08D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.53D-12 3.79D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-13 3.42D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-15 3.72D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.88D-16 2.18D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.67D-16 1.71D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 1.73D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-16 1.02D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-12 2.40D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.26D-14 1.58D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.86D-16 3.74D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D-16 1.53D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.70D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-12 3.35D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.04D-14 2.42D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.03D-16 3.00D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.19D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-16 1.09D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-12 2.63D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D-14 2.19D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.17D-16 3.38D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.52D-16 1.73D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-16 1.24D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.73D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.95D-12 3.19D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.13D-14 3.01D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.90D-16 2.81D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D-16 2.09D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D-16 1.89D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-12 2.47D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-14 1.71D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D-16 2.08D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.28D-16 2.15D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-16 1.39D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.06D-12 3.50D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-13 3.27D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-16 2.20D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-16 1.64D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.60D-17 1.08D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.23D-12 2.64D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-14 1.61D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.42D-16 2.56D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.90D-16 2.20D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.04D-17 1.59D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.76D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.18D-12 3.41D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.48D-14 2.84D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.46D-16 1.77D-09. 7 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D-16 1.61D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-12 2.85D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.07D-14 2.74D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-16 2.74D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-16 1.27D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.28D-17 1.04D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.77D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-12 2.99D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.13D-14 2.96D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.86D-16 5.27D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D-16 1.58D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.04D-17 1.07D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-12 2.25D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.45D-14 2.11D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-16 2.45D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-16 2.01D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-16 1.48D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.70D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.06D-12 3.42D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.78D-14 3.45D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.70D-16 2.96D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-16 1.95D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-16 1.23D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-12 2.68D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-14 1.94D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.03D-16 3.30D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.60D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.28D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.60D-12 3.88D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D-13 5.62D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-15 6.04D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.73D-17 1.17D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 2.55D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-14 1.58D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-16 2.64D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D-16 1.67D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.19D-17 1.34D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.28D-12 3.56D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 3.03D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.72D-16 3.26D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.05D-16 2.30D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.35D-17 1.51D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-12 2.48D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-14 1.53D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.92D-16 1.61D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.47D-17 1.04D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.12D-12 3.37D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.65D-14 3.38D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-15 5.34D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D-16 1.81D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.35D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-16 1.83D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D-12 2.29D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.47D-14 2.05D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.13D-16 3.12D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.96D-16 2.11D-09. 4 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 1.65D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-16 1.01D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.22D-12 3.55D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.12D-14 2.52D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.47D-16 3.19D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.52D-16 2.10D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-16 1.74D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D-16 1.52D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.93D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-12 2.68D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.75D-14 1.71D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.48D-16 2.82D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-16 1.66D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.09D-12 3.36D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-13 3.78D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-15 3.52D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D-16 1.42D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-16 1.13D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-12 2.65D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-14 1.88D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.66D-16 2.18D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-16 1.73D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.07D-17 1.01D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.73D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.01D-12 3.31D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-13 4.58D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D-15 7.13D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-16 2.06D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.53D-16 2.38D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D-12 2.31D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.12D-14 2.54D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.65D-16 3.94D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-16 1.63D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.19D-17 1.30D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.73D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.10D-12 3.29D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-13 3.61D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-15 4.14D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D-16 1.49D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.33D-17 1.12D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.60D-17 1.98D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-12 2.85D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.62D-14 2.40D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.47D-16 2.43D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.56D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.89D-16 1.87D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.33D-12 3.52D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-13 3.54D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.49D-16 3.02D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-16 1.75D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.25D-17 1.48D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.95D-17 1.04D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-12 2.72D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-14 1.93D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.67D-16 1.83D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-16 2.21D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.38D-12 3.64D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-13 4.01D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.66D-16 3.51D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-16 1.60D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.21D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-16 1.56D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.11D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-12 2.93D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.76D-14 2.90D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 2.09D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-16 1.18D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.31D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-12 3.40D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.73D-14 3.10D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.84D-16 3.52D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-16 2.10D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D-16 2.40D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D-12 2.58D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.62D-14 1.83D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.97D-16 2.64D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D-16 1.86D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.53D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.93D-17 1.27D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-12 3.21D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-14 3.61D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.77D-16 3.10D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-16 1.93D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-16 1.80D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.33D-17 1.66D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-12 2.65D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.40D-14 1.85D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.29D-16 2.17D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.51D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-12 3.54D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-13 3.63D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.03D-16 2.29D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-16 1.67D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-16 2.24D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.29D-17 1.08D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.95D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-12 2.68D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D-14 1.50D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.64D-16 2.07D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.60D-16 1.61D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-16 1.42D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.34D-12 3.54D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 3.68D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.60D-16 2.61D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.72D-16 1.91D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.66D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-16 1.42D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-12 2.68D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.47D-14 1.93D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.30D-16 2.91D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.63D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-16 1.13D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.27D-12 3.49D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 3.74D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.76D-16 2.91D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-16 1.67D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-16 1.44D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.50D-17 1.07D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.95D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D-12 2.57D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.35D-14 2.43D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D-16 1.74D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-16 1.65D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-16 1.08D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.73D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.00D-12 3.25D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-13 4.30D-08. 12 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-15 4.98D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.62D-16 2.22D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.98D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-12 3.14D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.43D-14 2.86D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.85D-16 2.19D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-16 1.48D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.70D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.06D-12 3.31D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.97D-14 3.03D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.89D-16 2.59D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.39D-16 1.69D-09. 4 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 1.74D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-16 1.20D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 1.95D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.45D-14 2.28D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-15 4.21D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-16 1.88D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.14D-12 3.50D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-13 4.22D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.27D-16 2.89D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-16 1.47D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-12 2.38D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-14 1.96D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-16 2.29D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-16 1.51D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.73D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.06D-12 3.39D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-13 3.29D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.98D-16 2.28D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-16 1.16D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-16 1.14D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.95D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-12 2.06D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.98D-14 1.85D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D-16 2.51D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-16 1.63D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 1.52D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.19D-12 3.49D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-13 4.26D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.59D-16 3.12D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.58D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-16 1.10D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D-12 2.46D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.17D-14 2.17D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.94D-16 2.54D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-16 1.61D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-16 1.54D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.71D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-12 3.47D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-13 4.12D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D-15 4.57D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-16 1.64D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.14D-17 1.34D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-12 2.45D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-14 1.81D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.26D-16 2.46D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-16 1.61D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-16 1.04D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.38D-12 3.63D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-13 3.58D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-15 4.05D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-16 2.59D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.05D-17 1.12D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-12 2.21D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.92D-14 2.27D-08. 11 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.83D-16 2.57D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-16 1.86D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-16 1.81D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.90D-17 1.13D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-12 3.52D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-13 3.53D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.47D-16 2.50D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-16 1.43D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.55D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-16 1.73D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.99D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-12 2.89D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.01D-14 2.30D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.79D-16 2.79D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.23D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.32D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.38D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 9.68D-17 1.05D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.73D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-12 3.27D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.12D-14 3.09D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.92D-16 3.16D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.32D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-16 2.05D-09. 3 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D-16 2.66D-09. 3 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-17 1.24D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 2.47D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-14 1.70D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.97D-16 3.19D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-16 1.80D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-16 1.52D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.74D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.20D-12 3.52D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.99D-14 3.16D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-15 3.39D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.96D-16 2.10D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-16 1.25D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-16 1.07D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D-12 2.38D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.01D-14 1.85D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.18D-16 2.35D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 2.69D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-16 1.64D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.32D-12 3.54D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.79D-14 3.58D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.24D-16 2.78D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.94D-16 2.24D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-16 1.41D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D-12 2.68D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D-14 1.91D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.45D-16 2.55D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-16 1.76D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.25D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.40D-12 3.61D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.37D-13 3.92D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-15 6.26D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-16 1.89D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-16 1.18D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.95D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D-12 2.74D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.50D-14 2.29D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D-16 2.43D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.73D-17 1.36D-09. Inverted reduced A of dimension 728 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.99D-12 3.29D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.17D-14 3.08D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.25D-16 3.54D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-16 1.18D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.60D-17 1.39D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-12 2.30D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-14 1.27D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.88D-16 2.81D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.93D-17 1.41D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.37D-17 1.32D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.70D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.29D-12 3.45D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-13 3.86D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.31D-16 3.44D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.64D-16 3.53D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-16 1.51D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.94D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-12 2.52D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.36D-14 2.71D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-16 1.67D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-16 1.12D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.77D-17 1.14D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.34D-12 3.45D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-13 3.98D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.33D-16 3.87D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.12D-16 2.21D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.68D-17 1.22D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D-12 3.19D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.20D-14 2.26D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.37D-16 1.86D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-16 1.85D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.72D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.14D-12 3.43D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-13 3.63D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-15 4.24D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.70D-16 1.86D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-16 1.35D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-16 1.49D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D-12 2.36D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D-14 1.48D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 1.87D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.91D-17 1.12D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.73D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-12 3.17D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 3.38D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-15 3.77D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.39D-16 1.50D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.40D-17 1.32D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.23D-12 2.69D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.34D-14 2.40D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-16 1.66D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.40D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-16 1.26D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.47D-12 3.58D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-13 4.64D-08. 11 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-15 4.69D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 1.35D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.98D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D-12 2.45D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-14 2.22D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-16 1.53D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.52D-17 1.37D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-16 1.28D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.24D-17 1.29D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-12 3.36D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-13 3.43D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.04D-16 2.76D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D-16 1.81D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-16 1.79D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 2.64D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.12D-14 2.19D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-16 2.53D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-16 2.38D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.77D-17 1.04D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.78D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D-12 2.78D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.46D-14 3.76D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D-16 2.16D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-16 1.83D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.24D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-16 1.28D-09. 2 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-16 1.62D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-12 2.88D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.66D-14 2.84D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.99D-16 2.69D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.63D-16 1.87D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.10D-17 1.28D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.69D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.18D-12 3.44D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.52D-14 3.91D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.81D-16 2.63D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-16 2.10D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.49D-17 1.22D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-16 1.50D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.95D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-12 2.84D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.82D-14 2.76D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.63D-16 2.59D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.88D-17 1.50D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D-17 1.10D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.27D-12 3.46D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.81D-14 3.16D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.12D-16 2.80D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-16 1.90D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-16 1.31D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-12 2.66D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.37D-14 2.17D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.33D-16 2.68D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-16 1.50D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.73D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.03D-12 3.27D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.68D-14 3.23D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.22D-16 2.81D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-16 2.28D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-16 1.13D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-12 2.32D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.80D-14 2.04D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.24D-16 2.28D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-16 1.65D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-12 3.47D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-13 3.32D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-15 6.25D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-16 1.13D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D-12 2.66D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.27D-14 2.41D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.91D-16 2.64D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.82D-16 2.14D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.93D-16 1.84D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.41D-12 3.57D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-13 3.99D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-15 5.37D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.57D-17 1.39D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D-12 2.35D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.71D-14 1.69D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.48D-16 2.27D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-16 1.87D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D-16 1.17D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.72D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.07D-12 3.53D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.03D-14 3.31D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-16 2.13D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-16 2.38D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-16 2.04D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.94D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 2.47D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.63D-14 1.95D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.45D-16 2.55D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.70D-16 2.69D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-16 1.62D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 9.14D-17 1.11D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-12 3.54D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.30D-14 2.98D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.86D-16 2.63D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-16 2.05D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D-16 1.67D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.90D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.30D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.98D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D-12 2.14D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.71D-14 1.72D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-16 1.96D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-16 1.73D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.29D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.00D-12 3.27D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-13 3.94D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-15 4.02D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.17D-16 1.93D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.98D-16 1.54D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-12 2.31D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.34D-14 2.25D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.25D-16 2.57D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-16 1.30D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.51D-17 1.11D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.87D-12 3.04D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.03D-14 3.13D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-15 3.57D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.44D-16 1.63D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-16 1.79D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.53D-17 1.22D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.98D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-12 2.79D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.06D-14 2.54D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.04D-16 2.43D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.98D-17 1.41D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.78D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-12 3.04D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.47D-14 3.20D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-15 3.97D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.11D-17 1.04D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-12 2.51D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.80D-14 2.00D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.52D-16 2.17D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-16 1.76D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.97D-17 1.36D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 7.77D-17 1.14D-09. 2 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-16 1.89D-09. 1 vectors produced by pass 14 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D-16 1.56D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.12D-12 3.29D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-13 3.24D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.50D-16 3.60D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-16 2.21D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.49D-17 1.71D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-12 2.56D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.67D-14 2.30D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.63D-16 3.47D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.45D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-16 2.46D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.74D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-12 3.16D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.57D-14 3.77D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-15 5.21D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-16 2.02D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-16 1.38D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-16 1.47D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 1.10D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-12 2.05D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.29D-14 2.38D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.06D-16 2.86D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.19D-17 1.26D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.50D-17 1.03D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.38D-12 3.57D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 4.35D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.91D-16 2.95D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.58D-16 2.47D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-16 1.75D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-12 2.29D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D-14 2.08D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-16 1.54D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.44D-17 1.28D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.02D-12 3.26D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-13 4.05D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-15 4.35D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-16 1.66D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-16 2.00D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-12 2.51D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-14 1.81D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-16 2.45D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-16 1.79D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D-17 1.29D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.46D-12 3.61D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-13 4.32D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.45D-16 3.07D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-16 1.70D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-16 1.68D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.26D-17 1.06D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D-12 2.22D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.31D-14 1.81D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-16 2.08D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.31D-16 2.75D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.13D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-12 3.18D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.68D-14 2.77D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.85D-16 2.52D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-16 1.57D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-16 1.68D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.95D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D-12 2.11D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.71D-14 2.13D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.66D-16 1.77D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.64D-17 1.24D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.05D-12 3.36D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-13 3.07D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.55D-16 2.49D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-16 1.40D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-16 1.09D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D-12 2.91D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.24D-14 2.17D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.40D-16 2.29D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D-16 1.93D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-16 2.12D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.15D-12 3.34D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-13 4.38D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-15 3.97D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-16 2.27D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-16 1.66D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.50D-17 1.19D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-17 1.43D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D-12 2.70D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D-14 1.89D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.01D-16 2.07D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.08D-17 1.09D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.73D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-12 3.50D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-13 4.77D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.52D-15 5.81D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-16 1.90D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D-16 1.86D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 9.06D-17 1.09D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 2.46D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.01D-14 1.64D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-16 1.73D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-16 1.44D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.67D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.45D-12 3.74D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-13 5.82D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.89D-16 3.27D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.42D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.94D-16 1.80D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.59D-17 1.03D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 2.71D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-14 2.01D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D-16 1.85D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-16 1.38D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.11D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.72D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.16D-12 3.48D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-13 3.77D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.98D-16 2.66D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.33D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.43D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D-12 2.11D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.16D-14 1.83D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.50D-16 2.81D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.18D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.47D-17 1.17D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.26D-12 3.45D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-13 3.82D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-16 2.42D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.48D-16 1.80D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.25D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.97D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D-12 2.02D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.45D-14 1.81D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.09D-16 2.56D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.46D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.21D-17 1.22D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.93D-17 1.06D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.70D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-12 3.35D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-13 4.97D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.10D-16 4.09D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D-16 1.80D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.99D-17 1.30D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-12 2.59D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.01D-14 2.27D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.09D-16 2.23D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.14D-16 2.97D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.71D-17 1.30D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-12 3.24D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.42D-14 3.82D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D-16 2.40D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D-16 1.78D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.92D-17 1.06D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 3.49D-16 2.18D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.95D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D-12 2.30D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.73D-14 1.91D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.34D-16 2.58D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-16 1.96D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-16 1.29D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.71D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.43D-12 3.63D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-13 4.30D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D-15 5.65D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.09D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-12 2.25D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.82D-14 1.39D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.19D-16 2.39D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.89D-17 1.19D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D-16 2.60D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D-12 3.19D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.11D-14 3.05D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-16 2.59D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.38D-16 2.04D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-16 1.73D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-16 1.85D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.20D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 2.53D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.94D-14 1.91D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D-16 2.44D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.52D-16 2.75D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-16 1.76D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-16 1.25D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.69D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.38D-12 3.62D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-13 4.84D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-15 4.43D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-16 1.85D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.82D-17 1.32D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.20D-17 1.12D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 7.96D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 2.51D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-14 1.71D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.75D-16 2.00D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.48D-16 2.00D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 7.69D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.24D-12 3.50D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-13 3.43D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.73D-16 2.38D-09. 8 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.18D-16 2.11D-09. 4 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-16 1.62D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-16 1.75D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.96D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-12 2.15D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.52D-14 2.36D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.29D-16 2.95D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.36D-16 2.76D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-16 1.36D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.48D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 9.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 6.00D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-08 3.14D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 7.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D-12 3.15D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.44D-14 3.17D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D-15 4.74D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.94D-16 2.56D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-16 1.60D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Closed 1 1 1 -3853.28556656672 -3853.28746552651 -0.001898959793 -3853.28746567434 -0.000000147831 -3853.28747056318 -0.000004888841 -3853.28747281403 -0.000002250849 -3853.28747317666 -0.000000362628 -3853.28747319221 -0.000000015545 -3853.28747319442 -0.000000002216 -3853.28747319452 -0.000000000097 -3853.28747319462 -0.000000000097 -3853.28747319465 -0.000000000036 -3853.28747319458 0.000000000074 -3853.28747319 12 0.8021e-08 2.0227 3.767943244727e+03 -1.327231958338e+04 3.584203090217e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 358254 words used for storage of precomputed grid. IEnd= 1023889 IEndB= 1023889 NGot= 2490368000 MDV= 2489574658 LenX= 2489574658 LenY= 2489360752 Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D+02 1.68D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 9.41D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.91D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-08 3.17D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.95D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D-12 2.55D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-14 1.77D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-16 2.23D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-16 1.72D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 438.078 -18.729 395.801 -7.747 -20.497 318.138 500.270 -11.537 448.395 -6.419 -25.131 388.590 (Enter /opt/G09/g09/l716.exe) Rotating derivatives to standard orientation. -482.61141 -77.10404 -77.09969 -61.69501 -56.26354 -56.26206 -56.26193 -10.23228 -10.19681 -10.19599 -10.19470 -10.19224 -10.19070 -10.18893 -10.18876 -10.18873 -10.18667 -10.18587 -10.18252 -8.46398 -6.58091 -6.57752 -6.47535 -6.47011 -6.46993 -4.74280 -4.74262 -4.73976 -4.73945 -4.73942 -4.73580 -3.45173 -2.59569 -2.59434 -2.59420 -2.59005 -2.59004 -2.13991 -2.13129 -2.10916 -0.85582 -0.77760 -0.77518 -0.75058 -0.74771 -0.70414 -0.70200 -0.70075 -0.69846 -0.67649 -0.60913 -0.59518 -0.55358 -0.54905 -0.51323 -0.45891 -0.45468 -0.45259 -0.44649 -0.43878 -0.43694 -0.43603 -0.43388 -0.42660 -0.41324 -0.41106 -0.40824 -0.40646 -0.39832 -0.39467 -0.39128 -0.38815 -0.35498 -0.34878 -0.34706 -0.34605 -0.34244 -0.33630 -0.32195 -0.30316 -0.28368 -0.26847 -0.25749 -0.25653 -0.24884 -0.24319 -0.23476 -0.22150 -0.19138 -0.07801 -0.01958 -0.01750 -0.01232 -0.00301 0.00457 0.00590 0.02105 0.02187 0.02520 0.02677 0.02886 0.03571 0.04189 0.04395 0.04924 0.05341 0.05415 0.05683 0.05801 0.05918 0.06380 0.07260 0.07403 0.07575 0.08016 0.08355 0.08661 0.08998 0.09328 0.09821 0.10218 0.10366 0.10754 0.11085 0.11268 0.11554 0.11792 0.11923 0.12315 0.12584 0.12699 0.12968 0.13482 0.13553 0.13728 0.14152 0.14281 0.14607 0.14963 0.15285 0.15479 0.15831 0.16305 0.16391 0.16733 0.16838 0.17386 0.17877 0.18102 0.18269 0.18559 0.18792 0.19262 0.19669 0.19987 0.20249 0.20782 0.21260 0.21749 0.22430 0.22597 0.23006 0.23115 0.23881 0.24134 0.24971 0.25008 0.25531 0.25923 0.26073 0.27010 0.27228 0.27415 0.28180 0.28464 0.28923 0.29140 0.29565 0.30463 0.30809 0.31490 0.32022 0.32690 0.32747 0.33412 0.33615 0.34547 0.34683 0.35307 0.35576 0.35793 0.35996 0.36880 0.37899 0.38632 0.40080 0.40663 0.41795 0.42833 0.44824 0.48502 0.49413 0.50270 0.51583 0.52331 0.53926 0.54156 0.55112 0.55889 0.56021 0.57135 0.58278 0.59280 0.60617 0.61537 0.62346 0.65499 0.66236 0.67464 0.68045 0.68385 0.69585 0.69808 0.70992 0.72213 0.72879 0.74057 0.74531 0.74962 0.76039 0.76154 0.76351 0.76931 0.77831 0.78800 0.79678 0.80218 0.81091 0.81668 0.82168 0.82851 0.83550 0.84113 0.84263 0.84810 0.85233 0.86167 0.86463 0.86725 0.87339 0.88341 0.89689 0.90349 0.90637 0.91530 0.92833 0.93723 0.94359 0.95223 0.96571 0.96908 0.97368 0.98146 0.98588 0.98793 0.99297 0.99918 1.00354 1.01056 1.01726 1.02000 1.02682 1.02937 1.03297 1.04184 1.04592 1.04890 1.06979 1.07241 1.09557 1.10717 1.11527 1.12592 1.14735 1.15387 1.16558 1.17317 1.18152 1.19662 1.20150 1.21214 1.21339 1.22657 1.23330 1.24976 1.26870 1.30647 1.31011 1.33090 1.37329 1.38100 1.39251 1.40086 1.41578 1.41807 1.42618 1.43449 1.43847 1.45524 1.45607 1.46160 1.47203 1.47505 1.49379 1.51530 1.52943 1.54566 1.60628 1.62216 1.65612 1.68530 1.69581 1.74464 1.77643 1.78717 1.79320 1.83269 1.90319 1.92290 1.95048 1.98003 2.00296 2.02462 2.02685 2.03058 2.03242 2.03607 2.03654 2.04103 2.04270 2.04701 2.04892 2.06725 2.09352 2.09566 2.09811 2.09929 2.10055 2.10354 2.10533 2.12258 2.13006 2.13088 2.13726 2.14053 2.14646 2.14926 2.17277 2.20144 2.21164 2.22159 2.23345 2.28084 2.32730 2.34237 2.34423 2.34448 2.35013 2.35394 2.35974 2.36667 2.37605 2.38320 2.38467 2.38945 2.39065 2.39392 2.39734 2.41552 2.42945 2.47002 2.50521 2.52601 2.53939 2.56395 2.58841 2.60669 2.62958 2.63289 2.64810 2.65623 2.66230 2.66377 2.66740 2.67032 2.73223 2.76521 2.78382 2.80339 2.80492 2.81166 2.81604 2.83595 2.83987 2.84428 2.84957 2.85162 2.85785 2.85812 2.86661 2.89513 2.96185 3.04886 3.17833 3.24146 3.24697 3.24814 3.25274 3.25650 3.26160 3.28684 3.30470 3.31535 3.42880 3.43257 3.43859 3.44219 3.44340 3.44785 3.45219 3.45303 3.45891 3.46455 3.46736 3.47239 3.48130 3.53159 3.87861 8.92078 39.87141 40.08909 40.29668 51.44272 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P Pd P Br C H H H C H H H C H H H C H H H C H H H C H H H C C C C H C H C H H H -0.002994 0.635788 0.410093 -0.506331 -0.607078 0.172800 0.180166 0.206688 -0.575980 0.184284 0.178781 0.174605 -0.583927 0.175837 0.198710 0.177819 -0.569928 0.184676 0.176246 0.185082 -0.575983 0.183056 0.178300 0.180764 -0.548477 0.175902 0.185128 0.183127 -0.846168 0.095118 0.012612 -0.165713 0.166756 -0.038006 0.140081 -0.127952 0.134759 0.136301 0.135058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 13 17 21 25 29 30 31 32 34 36 P Pd P Br C C C C C C C C C C C C -0.002994 0.635788 0.410093 -0.506331 -0.047424 -0.038310 -0.031561 -0.023924 -0.033864 -0.004320 -0.846168 0.261874 0.152694 -0.030954 0.098294 0.007106 0.00000 1-A. -4.90516040e+00 1.12303071e-01 1.55829011e+00 4.38078192e+02 -1.87292761e+01 3.95801335e+02 -7.74656263e+00 -2.04970622e+01 3.18137766e+02 -140.0399 -11.1668 -7.9180 -0.0109 0.0037 0.0052 7.1320 14.2690 30.7771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -140.0345 11.8694 30.6841 41.9970 49.8606 60.4680 73.4426 90.6242 91.8217 119.1388 129.2382 144.1547 149.9978 164.8102 174.5491 184.4911 189.1829 194.1011 201.8376 207.6305 219.7202 231.5239 233.3816 249.5534 256.4637 257.2434 263.0289 294.0532 318.9338 339.2627 423.7321 460.0174 597.7278 613.4821 654.3494 657.4200 699.2708 716.5145 718.0268 719.5243 721.2914 724.1280 782.6583 810.1107 813.9879 858.9477 862.2973 864.8494 865.8427 868.6152 956.6197 959.4653 968.7032 970.8856 972.0824 973.8546 976.5442 979.8852 987.4169 988.4819 1027.6017 1079.5393 1173.9656 1182.0716 1294.6314 1321.9824 1324.7590 1324.9746 1326.2407 1344.4556 1345.2964 1346.5648 1439.8794 1451.3822 1454.3135 1458.5926 1459.2897 1460.6132 1461.5745 1463.9588 1464.8558 1467.3247 1470.6625 1471.5551 1480.6746 1485.1338 1559.6726 1601.2023 3043.4160 3043.7120 3043.7808 3044.5447 3046.5356 3048.8112 3129.1762 3129.3887 3129.5561 3130.1431 3131.4339 3131.7405 3143.1956 3143.6671 3145.5687 3150.1133 3151.1885 3156.1110 3174.2083 3179.9558 3189.4742 3203.6793 3217.7674 8.9608 3.5362 4.6497 3.3350 4.2348 5.2868 6.4299 4.6547 5.7169 4.0410 3.2788 3.0392 3.5204 2.4818 2.1030 1.4071 1.6843 2.1688 1.1470 1.0947 1.1689 1.8389 1.5332 2.5732 2.4426 2.4629 2.2499 5.7527 3.2255 3.3149 3.1260 3.9796 6.3785 5.2614 4.2402 4.1975 1.3397 4.4525 4.4033 4.3150 4.1735 3.1951 1.2594 1.1609 1.1602 1.3214 1.2401 1.2231 1.2271 1.2381 1.8790 2.3873 1.3973 1.3832 1.3876 1.3987 1.3839 2.6401 1.7921 1.3945 2.1148 1.6393 1.0828 1.1490 1.6062 1.2106 1.2090 1.2072 1.2078 1.2681 1.2642 3.3364 1.8966 1.0522 1.0531 1.0534 1.0908 1.1704 1.4074 1.0799 1.0553 1.0628 1.0499 1.0560 1.0463 1.0490 4.7304 4.8404 1.0340 1.0341 1.0337 1.0343 1.0339 1.0353 1.1029 1.1023 1.1028 1.1028 1.1021 1.1020 1.1032 1.1032 1.1032 1.1040 1.1035 1.1018 1.0848 1.0876 1.0903 1.0956 1.0921 0.1035 0.0003 0.0026 0.0035 0.0062 0.0114 0.0204 0.0225 0.0284 0.0338 0.0323 0.0372 0.0467 0.0397 0.0378 0.0282 0.0355 0.0481 0.0275 0.0278 0.0332 0.0581 0.0492 0.0944 0.0947 0.0960 0.0917 0.2931 0.1933 0.2248 0.3307 0.4962 1.3427 1.1667 1.0697 1.0689 0.3860 1.3468 1.3376 1.3162 1.2793 0.9871 0.4545 0.4489 0.4529 0.5744 0.5433 0.5390 0.5420 0.5504 1.0131 1.2949 0.7726 0.7682 0.7725 0.7816 0.7776 1.4936 1.0295 0.8028 1.3157 1.1256 0.8792 0.9459 1.5862 1.2465 1.2501 1.2486 1.2517 1.3505 1.3480 3.5643 2.3167 1.3059 1.3124 1.3204 1.3686 1.4712 1.7714 1.3636 1.3342 1.3482 1.3379 1.3474 1.3515 1.3632 6.7798 7.3118 5.6429 5.6442 5.6425 5.6484 5.6537 5.6702 6.3629 6.3602 6.3639 6.3662 6.3672 6.3679 6.4215 6.4239 6.4314 6.4548 6.4561 6.4664 6.4397 6.4795 6.5351 6.6253 6.6624 317.2047 0.5948 2.7983 3.0085 2.3986 9.9347 5.6462 1.5870 2.8024 1.3145 0.1765 2.4334 1.4990 2.4880 2.9359 0.8130 1.2347 1.3337 0.0598 0.1812 0.0339 0.5470 0.5059 1.4206 1.6177 1.1584 0.4499 8.5564 34.2399 18.5995 3.0445 151.5922 5.0113 63.4551 24.5201 25.1958 198.4578 28.0666 15.0826 30.5532 18.0771 294.6894 20.4896 0.0098 0.0604 21.8222 20.3966 5.9622 7.1544 25.3148 49.5336 175.7303 116.3251 38.0989 42.3159 196.9488 36.2106 66.2831 157.3807 0.7181 3.3921 15.0915 1.7040 2.4388 0.4557 13.6593 13.3632 7.8304 11.1329 10.3153 1.1875 16.2368 17.5093 0.2761 0.3393 0.7441 3.3790 15.6173 69.7920 36.3428 8.8707 12.4522 1.4757 12.6169 21.2642 3.8154 61.7755 69.3211 42.7697 38.8878 7.1947 34.6601 25.9066 43.3985 14.0369 34.6320 12.5661 25.7430 12.7676 6.7785 9.3900 8.2041 6.7716 1.4162 2.4517 5.7757 9.7469 26.6020 9.6078 39.0201 19.8439 15 46 15 35 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.07 0.06 -0.02 -0.05 0.01 0.01 0.01 -0.03 -0.02 0.09 0.12 -0.11 0.02 -0.07 -0.02 0.06 -0.06 -0.07 -0.01 -0.04 0.00 0.01 -0.13 -0.02 0.01 -0.06 -0.02 0.01 -0.06 -0.02 0.02 -0.06 -0.01 0.01 -0.04 -0.02 0.01 -0.06 -0.03 0.00 -0.06 -0.02 0.01 -0.05 -0.02 0.01 -0.06 -0.02 -0.01 0.03 -0.01 0.02 0.05 0.01 0.00 -0.01 -0.02 -0.03 0.03 -0.02 -0.08 0.03 -0.02 -0.09 0.04 -0.02 -0.07 0.02 -0.01 -0.08 0.03 -0.02 0.02 0.05 0.01 0.02 0.01 0.02 0.05 0.07 0.00 0.02 0.05 0.00 -0.24 -0.17 0.29 -0.02 -0.13 0.16 -0.14 -0.11 0.20 0.13 -0.13 0.04 -0.17 -0.06 0.21 0.08 -0.13 0.08 -0.27 -0.10 0.26 0.18 -0.12 0.03 0.24 -0.13 -0.02 0.13 -0.15 0.05 0.29 -0.13 -0.04 0.01 0.02 -0.04 0.01 0.00 0.02 0.00 0.00 0.01 -0.04 -0.04 -0.04 0.03 0.04 -0.06 0.02 0.04 -0.08 0.08 0.06 -0.06 0.01 0.05 -0.10 0.05 -0.02 0.08 0.12 0.00 0.09 0.02 -0.01 0.05 0.02 -0.07 0.14 -0.09 -0.01 0.01 -0.10 0.00 0.00 -0.11 0.01 -0.03 -0.11 -0.03 0.05 0.03 0.22 -0.11 0.04 0.26 -0.20 0.04 0.23 -0.15 0.03 0.31 -0.01 -0.01 -0.03 0.10 -0.04 0.02 0.17 -0.01 -0.02 0.08 0.01 -0.12 0.12 0.02 -0.11 -0.22 0.03 -0.08 -0.26 0.04 -0.08 -0.32 0.01 -0.24 -0.19 0.01 0.00 0.03 0.00 -0.02 0.07 0.02 0.03 0.02 0.00 0.00 0.10 -0.01 -0.05 0.07 0.03 0.05 0.06 0.03 0.05 -0.01 0.02 0.03 0.10 0.00 -0.02 0.13 0.04 0.08 0.05 0.03 0.04 0.12 -0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.02 0.02 -0.07 0.10 0.01 0.07 -0.02 0.05 -0.11 -0.02 0.06 -0.15 -0.01 0.09 -0.09 -0.02 0.03 -0.11 -0.01 0.05 -0.08 0.01 0.09 -0.05 -0.01 0.06 -0.12 -0.02 0.03 -0.05 -0.05 -0.03 -0.11 -0.06 -0.02 -0.15 -0.05 -0.04 -0.11 -0.05 -0.06 -0.10 -0.11 0.10 0.04 -0.09 0.15 -0.07 -0.11 0.07 0.08 -0.20 0.17 0.09 -0.05 -0.09 0.24 -0.14 -0.06 0.26 -0.06 -0.12 0.31 0.03 -0.13 0.26 0.10 -0.12 -0.01 0.08 -0.12 0.06 0.11 -0.09 -0.14 0.19 -0.21 0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.06 -0.06 -0.04 0.01 -0.03 0.01 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6.881247 15.844656 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.4677 0.2854 3.9608 13.0848 -148.8471 -126.9611 -141.6354 -3.1089 16.3033 7.3995 -9.6993 12.1868 -2.4875 -3.1089 16.3033 7.3995 -112.0341 26.3689 -14.9457 -2.5651 -14.3622 24.0265 -4.0059 2.3928 -2.0616 -1.2566 -4389.0021 -3033.4146 -1315.9173 106.9635 53.1588 35.1041 13.5813 -37.7002 -6.9415 -1266.1096 -940.5335 -738.6865 2.3794 2.1015 -4.9628 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)