9-Dec-2010 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 111 111 C1[X(C12H23BrP2Pd)] C1[X(C12H23BrP2Pd)] 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 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-4087.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 2.4205 1.856 1.8537 1.8561 2.4205 2.7638 2.1087 1.8561 1.8531 1.856 2.2684 1.096 1.0937 1.0939 1.0936 1.0959 1.0939 1.0964 1.0939 1.0937 1.0939 1.0962 1.0938 1.0939 1.0959 1.0936 1.096 1.0939 1.0938 1.4073 1.4075 1.3986 1.0832 1.3984 1.0833 1.4001 1.0869 1.4003 1.0869 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 39 114.8057 116.3478 120.0678 100.9401 100.4777 101.2268 133.635 110.9853 110.811 110.4741 110.06 120.0541 116.3337 114.7156 101.2993 100.4276 101.0647 111.1673 110.1498 109.4574 108.8517 109.1236 108.0266 109.5368 111.3645 109.3227 109.2684 108.098 109.1877 111.3722 109.4878 109.5234 109.0403 109.1408 108.2162 109.6061 111.2539 109.4623 109.0442 108.2514 109.1669 109.3425 111.3127 109.6179 109.2025 108.0892 109.2142 111.189 109.4883 110.1018 109.1202 108.845 108.0317 112.5781 113.1821 112.7107 112.7537 120.0614 119.3326 120.2513 120.4158 119.3287 120.3287 120.3422 120.6768 119.0737 120.2405 120.6834 119.0642 120.2445 119.4506 120.2676 120.2588 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 30.1766 -121.8716 -179.4348 -87.3536 120.5983 63.035 150.1144 -1.9337 -59.497 61.2802 -178.0422 -57.3063 -172.753 -52.0753 68.6606 -69.0194 51.6583 172.3941 57.6551 178.3938 -60.6696 -67.2751 53.4636 174.4002 -170.4073 -49.6686 71.268 -177.8931 -57.2401 61.3912 -51.0187 69.6343 -171.7344 52.483 173.136 -68.2327 -150.6468 86.7397 -30.8771 1.5038 -121.1097 121.2735 58.8061 -63.8074 178.5758 -8.6435 -148.8381 148.9786 8.7841 178.144 -61.1141 57.5211 -52.195 68.5469 -172.818 51.4419 172.1838 -69.181 59.7354 -179.2807 -58.5405 -72.2352 48.7487 169.4889 -175.3639 -54.38 66.3602 178.7405 -60.589 57.9205 -51.0724 69.598 -171.8924 52.7543 173.4247 -68.0657 -129.3677 50.4382 144.4008 -35.7932 7.7921 -172.4019 129.1509 -50.5923 -144.3632 35.8936 -7.7716 172.4852 -3.4166 177.6744 176.7778 -2.1312 3.3753 -177.6414 -176.8816 2.1017 -0.9467 -179.206 177.9495 -0.3098 0.9674 179.2269 -178.0039 0.2556 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= 12646 LenP2D= 35735. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 443 RedAO= T NBF= 443 NBsUse= 443 1.00D-06 NBFU= 443 Internal Forces: Max 0.000593509 RMS 0.000118103 saddle point Step number 141 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.01503 -0.00159 -0.00022 0.00058 0.00145 0.00149 0.00161 0.00182 0.00189 0.00195 0.00281 0.00863 0.01113 0.01297 0.01325 0.01373 0.01452 0.01615 0.01686 0.01847 0.01987 0.02018 0.02425 0.02560 0.02947 0.03316 0.03606 0.03784 0.03798 0.03864 0.03912 0.03915 0.03986 0.04016 0.04091 0.04106 0.04130 0.04141 0.04279 0.04385 0.04958 0.04999 0.05973 0.06332 0.06389 0.06757 0.06823 0.07054 0.07933 0.10579 0.10671 0.10693 0.10703 0.10735 0.10931 0.10967 0.11003 0.11069 0.11101 0.11230 0.11683 0.11859 0.11885 0.11962 0.12156 0.12344 0.13391 0.13688 0.14142 0.14227 0.14308 0.14347 0.14518 0.16119 0.18231 0.19197 0.19819 0.19838 0.20027 0.20105 0.20768 0.21007 0.28258 0.33452 0.33492 0.33517 0.33575 0.33592 0.33640 0.34125 0.34145 0.34180 0.34185 0.34203 0.34251 0.34628 0.34641 0.34659 0.34675 0.34683 0.34731 0.35732 0.35749 0.36153 0.36692 0.36844 0.38479 0.40393 0.44534 0.44803 0.49397 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 D77 D83 R7 D84 1 0.62820 -0.25697 0.25520 -0.24148 0.23872 D78 D49 D46 D85 D79 RFO step: Lambda0=1.136309006D-06 Lambda=-1.60938255D-03. Linear search not attempted -- option 19 set. 1 2 3 4 0.10136487 0.00364381 0.00000395 0.00000000 0.00205738 0.00016366 0.00016364 0.00016364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000118 0.372965 0.102033 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.514663e-04 (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 2095.3797473513 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 2.420480 0.000000 4.450061 2.420460 0.000000 4.276565 2.763818 4.263476 0.000000 5.979886 3.715294 1.856054 4.427512 0.000000 6.834563 4.659729 2.472872 5.521299 1.095957 0.000000 6.299505 3.902999 2.457605 4.179865 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1.856010 3.615665 4.951334 5.624583 6.524574 7.209854 7.109666 6.466766 6.000531 6.565837 6.802893 5.572956 4.736283 5.771885 4.579662 4.138978 0.000000 2.450284 3.768517 4.960895 5.449123 6.327400 7.011868 6.984848 6.096350 6.267458 6.887967 6.992114 5.993523 4.578803 5.610006 4.174767 4.143006 1.093892 0.000000 2.474133 4.587290 6.023475 6.460607 7.617934 8.299750 8.185680 7.555693 6.978911 7.520860 7.790469 6.464880 5.772215 6.780591 5.612841 5.098881 1.096156 1.783443 0.000000 2.448228 3.730209 4.576084 6.092716 6.253375 6.809272 6.911794 6.320059 5.414058 6.087501 6.138115 4.876109 4.140237 5.100169 4.149569 3.365542 1.093754 1.772660 1.784691 0.000000 1.853719 3.643862 5.449919 5.630324 7.144170 7.918889 7.366967 7.400621 5.894634 6.049971 6.910750 5.314465 6.017937 7.000672 6.276583 5.440748 2.861284 3.837361 2.976155 3.102646 0.000000 2.444608 3.768349 5.134627 6.110033 6.925033 7.585528 7.196695 7.306594 5.304488 5.525466 6.270838 4.579490 5.597798 6.494686 6.013554 4.912992 3.086882 4.118229 3.306895 2.929229 1.093887 0.000000 2.472678 4.608554 6.420571 6.457318 8.126157 8.890620 8.398197 8.322806 6.902771 7.110416 7.888957 6.269036 6.810064 7.801324 6.992284 6.151946 2.988336 3.988492 2.688560 3.344491 1.095939 1.785017 0.000000 2.448146 3.799314 5.739874 5.454198 7.331449 8.158081 7.392756 7.637000 6.073225 6.030456 7.138816 5.565236 6.595706 7.557048 6.904594 6.127925 3.839151 4.730819 3.986797 4.126926 1.093576 1.770694 1.784893 0.000000 1.856116 3.715614 5.977983 4.448752 7.258929 8.209509 7.488930 7.100512 7.140399 7.316857 8.125569 6.926479 6.516826 7.610994 6.308316 6.251746 2.853576 3.098866 2.962146 3.830049 2.867266 3.837785 2.963258 3.136748 0.000000 2.473257 4.660138 6.832595 5.542769 8.209769 9.119389 8.492825 8.063678 7.913556 8.140639 8.889896 7.584390 7.203012 8.293784 6.994448 6.808123 2.955615 3.307489 2.647076 3.958829 2.985943 3.974353 2.667450 3.374374 1.096010 0.000000 2.448758 3.860620 6.010593 4.168441 7.098520 8.061008 7.374676 6.778762 7.393579 7.622848 8.318009 7.302474 6.450982 7.539146 6.068960 6.309624 3.103316 2.950772 3.323546 4.132682 3.841737 4.725033 3.971620 4.159569 1.093866 1.784145 0.000000 2.457078 3.905002 6.300635 4.202205 7.489745 8.493661 7.562247 7.376085 7.369528 7.384384 8.401932 7.208161 7.105115 8.182691 6.967112 6.914660 3.833955 4.134136 3.963388 4.726678 3.114386 4.149547 3.304444 2.990395 1.093839 1.781068 1.770246 0.000000 3.732584 2.108706 3.715734 2.268426 4.449701 5.452908 4.081201 4.713238 4.416441 4.001122 5.409334 4.707631 5.367279 6.174331 5.611493 5.612685 5.380958 5.633640 6.188542 5.614858 4.428822 4.699158 5.429821 4.024207 4.478656 5.482385 4.739351 4.115676 0.000000 3.647936 2.950592 4.901741 3.096990 5.825900 6.811711 5.474625 6.084181 5.437801 4.991963 6.491075 5.511004 6.435734 7.306176 6.685386 6.500788 5.477676 5.895968 6.082634 5.835563 3.911884 4.369151 4.809397 3.226662 4.065679 4.951945 4.557004 3.442438 1.407322 0.000000 4.920653 2.960465 3.637307 3.097822 4.036165 4.920191 3.405568 4.530231 3.907835 3.215779 4.790974 4.389177 5.469115 6.073086 5.879887 5.837814 6.449464 6.708243 7.319046 6.502820 5.454517 5.506022 6.513312 5.024193 5.854921 6.841396 6.109917 5.509700 1.407481 2.438445 0.000000 4.704558 4.087974 5.723138 4.338777 6.633299 7.533931 6.156859 7.051889 5.845812 5.211597 6.879285 5.847428 7.333665 8.117796 7.731849 7.347412 6.513990 7.065349 7.042304 6.766951 4.474398 4.789273 5.338113 3.577736 5.175876 5.927193 5.802607 4.472659 2.421778 1.398585 2.802403 0.000000 3.197676 3.158820 5.411011 3.174918 6.415879 7.437010 6.180623 6.535351 6.153231 5.843907 7.218905 6.151925 6.759561 7.716726 6.879885 6.753363 5.042364 5.440047 5.522468 5.578791 3.544045 4.244256 4.281786 2.887898 3.184667 4.041555 3.707928 2.428144 2.165592 1.083181 3.418234 2.159455 0.000000 5.740168 4.095031 4.695335 4.339060 5.147237 5.894952 4.436521 5.776545 4.471456 3.564159 5.320063 4.814534 6.509266 7.038273 7.052902 6.772976 7.343638 7.750734 8.125878 7.345684 5.861122 5.837356 6.901637 5.245146 6.662893 7.565184 7.077998 6.193436 2.421696 2.802276 1.398386 2.418485 3.884244 0.000000 5.432165 3.175615 3.192214 3.178139 3.156134 4.009648 2.391536 3.681888 3.546381 2.893211 4.265511 4.266389 5.034522 5.511647 5.426024 5.580585 6.776420 6.906547 7.732732 6.758531 6.172777 6.152784 7.241600 5.878658 6.444535 7.465719 6.560943 6.214731 2.166630 3.418878 1.083271 3.884522 4.311415 2.158572 0.000000 5.653108 4.558938 5.640238 4.852258 6.353608 7.143271 5.732433 6.929352 5.422591 4.590727 6.358696 5.530699 7.368796 8.001314 7.897138 7.470281 7.374729 7.911454 8.005297 7.464862 5.431857 5.511431 6.378974 4.616555 6.382813 7.175372 6.955520 5.769001 2.803363 2.431972 2.432027 1.400119 3.413396 1.400290 3.413079 0.000000 5.061340 4.905035 6.682278 5.149982 7.682477 8.584446 7.235736 8.080074 6.775217 6.169304 7.823073 6.665042 8.210774 9.030803 8.596276 8.131458 6.862641 7.492184 7.239025 7.179242 4.538456 4.947608 5.239751 3.507371 5.300925 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2675313 0.2631767 0.2050702 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 2.448221 0.000000 4.442807 2.399184 0.000000 4.169627 2.761768 4.368657 0.000000 5.966686 3.705068 1.856698 4.619448 0.000000 6.811347 4.644141 2.471262 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2.448405 3.855525 6.009235 3.910312 7.072980 8.039386 7.347076 6.743316 7.399389 7.607509 8.327946 7.330552 6.483738 7.570211 6.102882 6.360742 3.115315 2.965906 3.336298 4.143982 3.841745 4.726851 3.978332 4.152452 1.093752 1.784478 0.000000 2.455997 3.922718 6.296475 4.051594 7.511516 8.506443 7.605559 7.403883 7.348413 7.362692 8.383718 7.177286 7.090267 8.168283 6.964535 6.880532 3.834128 4.139214 3.960468 4.726214 3.103383 4.138680 3.297130 2.973786 1.093965 1.781482 1.769612 0.000000 3.841324 2.105141 3.633933 2.273462 4.389179 5.385059 4.032078 4.672360 4.297509 3.869978 5.289987 4.595686 5.298660 6.096199 5.566638 5.539112 5.458262 5.660782 6.287090 5.701068 4.619641 4.887964 5.617791 4.249832 4.560125 5.587317 4.750761 4.218305 0.000000 3.739104 2.887315 4.739669 3.102882 5.727079 6.689769 5.397250 6.033478 5.184701 4.723735 6.243327 5.235170 6.280302 7.135176 6.582347 6.317821 5.552827 5.944628 6.191995 5.891472 4.059561 4.475872 4.982274 3.408778 4.200417 5.116865 4.640259 3.606264 1.406538 0.000000 5.087926 3.012725 3.605920 3.099887 3.957728 4.845146 3.316209 4.445530 3.879443 3.180807 4.740084 4.397818 5.444273 6.033696 5.853311 5.832928 6.587673 6.765792 7.483368 6.674099 5.760067 5.843239 6.810255 5.370035 5.952771 6.975961 6.109458 5.621853 1.407157 2.438783 0.000000 4.856556 4.038972 5.522480 4.348511 6.480567 7.347852 6.022109 6.953711 5.524154 4.865462 6.549990 5.505545 7.132925 7.886997 7.589553 7.124454 6.657693 7.166916 7.238905 6.890000 4.733284 5.004349 5.637475 3.888585 5.372616 6.179797 5.930644 4.691084 2.421779 1.400517 2.803497 0.000000 3.196722 3.063192 5.247972 3.178176 6.343485 7.338365 6.135640 6.521269 5.888787 5.570819 6.965658 5.843316 6.596783 7.543632 6.780328 6.543692 5.047758 5.455274 5.554705 5.549693 3.524763 4.175928 4.306747 2.866231 3.292087 4.164182 3.805866 2.579280 2.165545 1.083055 3.418161 2.161176 0.000000 5.949881 4.128735 4.596704 4.341033 5.000063 5.735517 4.274684 5.642153 4.338595 3.407723 5.155082 4.729259 6.417592 6.917721 6.973131 6.704929 7.536608 7.856063 8.362729 7.566793 6.244657 6.251745 7.293379 5.676634 6.818642 7.776599 7.127713 6.358567 2.419425 2.802112 1.396727 2.419077 3.883577 0.000000 5.583863 3.261198 3.277751 3.173284 3.146567 4.022422 2.359776 3.614763 3.699688 3.069445 4.387514 4.448767 5.106669 5.580915 5.462084 5.681077 6.896641 6.934676 7.869880 6.931290 6.468572 6.501274 7.519337 6.210673 6.497780 7.549634 6.507075 6.283811 2.163975 3.417356 1.083335 3.885817 4.308626 2.160004 0.000000 5.856175 4.549714 5.464887 4.858728 6.178397 6.937865 5.560623 6.794262 5.147309 4.281980 6.058906 5.269945 7.195311 7.791029 7.764567 7.299016 7.569482 8.035294 8.256676 7.662986 5.798168 5.874675 6.775705 5.038060 6.580641 7.438708 7.060260 5.978069 2.801553 2.431727 2.432224 1.398671 3.412810 1.402000 3.415490 0.000000 5.193473 4.836141 6.452247 5.160225 7.517662 8.377023 7.095075 7.981495 6.398428 5.773090 7.435507 6.247379 7.970102 8.755237 8.427413 7.854421 7.000528 7.603945 7.438581 7.279363 4.750256 5.090477 5.519158 3.757369 5.523169 6.191084 6.203715 4.737414 3.403117 2.149936 3.890106 1.086890 2.477506 3.407664 4.972001 2.161258 0.000000 6.929482 4.969111 4.992130 5.152298 5.120986 5.707327 4.275575 5.854475 4.479666 3.435992 5.113706 4.982445 6.798731 7.144915 7.416785 7.163522 8.439362 8.732915 9.303679 8.390239 7.218312 7.133960 8.281814 6.676171 7.869576 8.834486 8.146398 7.435812 3.401282 3.888858 2.146856 3.406716 4.969825 1.086964 2.477339 2.163402 4.310547 0.000000 6.784292 5.583738 6.360012 5.917429 7.046518 7.725123 6.385972 7.730553 5.805362 4.874091 6.645993 5.867313 8.064706 8.595631 8.702970 8.129827 8.489839 9.016886 9.131800 8.542354 6.519975 6.536738 7.456483 5.689775 7.498991 8.299119 8.040017 6.849912 3.887365 3.415461 3.414744 2.160338 4.310039 2.162675 4.311698 1.085903 2.494374 2.495291 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:36,32,34,30,31,29,4;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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2733113 0.2590594 0.2034727 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= 458 458 458 458 458 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 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= 12637 LenP2D= 35707. 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= 457 457 457 457 457 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 -3840.88399972747 -3844.84637599939 -3.962376271913 -3833.21183219518 11.634543804201 -3851.96906840515 -18.757236209962 -3852.91821188033 -0.949143475183 -3853.20061126896 -0.282399388636 -3853.26758919920 -0.066977930232 -3853.28053028532 -0.012941086119 -3853.28070712642 -0.000176841108 -3853.28111772092 -0.000410594493 -3853.28118985281 -0.000072131892 -3853.28119272614 -0.000002873328 -3853.28119311947 -0.000000393332 -3853.28119313100 -0.000000011534 -3853.28119313554 -0.000000004537 -3853.28119313575 -0.000000000216 -3853.28119313581 -0.000000000055 -3853.28119313579 0.000000000019 -3853.28119313586 -0.000000000072 -3853.28119314 19 0.6347e-08 2.0226 3.768013922069e+03 -1.332930272848e+04 3.612627865923e+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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D+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= 1.78D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D+00 1.72D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.37D-03 1.86D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.73D-05 9.62D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.26D-08 3.40D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.94D-11 7.65D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D-12 1.83D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 5.67D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.10D-16 4.06D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.00D-17 1.05D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 358.559 2.751 423.173 -1.022 -27.737 346.711 406.324 3.765 491.616 -1.270 -34.391 419.866 -8.13676789e-02 -1.86335221e+00 -1.71645362e+00 3.58558781e+02 2.75057632e+00 4.23172618e+02 -1.02179569e+00 -2.77373114e+01 3.46711392e+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 0.000001839 -0.000004039 0.000005753 -0.000012360 0.000006805 -0.000005459 0.000020256 0.000018043 -0.000002667 0.000000404 -0.000002560 0.000005570 0.000002289 0.000009236 -0.000004554 0.000001808 0.000013105 -0.000001800 0.000000615 0.000006314 -0.000001412 0.000002514 0.000005196 -0.000002523 -0.000001699 0.000006152 0.000003095 0.000001339 0.000007294 -0.000001093 0.000002740 0.000010791 -0.000002713 0.000005091 0.000005117 -0.000001490 0.000009291 0.000002481 -0.000002405 0.000008025 0.000004011 0.000000056 0.000005266 0.000005772 -0.000002438 0.000009080 0.000001645 -0.000003069 0.000001676 -0.000010385 0.000000073 0.000006128 -0.000007484 -0.000001034 0.000011830 -0.000003787 -0.000000859 0.000008136 -0.000004837 -0.000002551 0.000000881 -0.000006246 0.000001089 0.000001837 -0.000002307 0.000000255 -0.000000980 -0.000009231 -0.000002004 -0.000011048 -0.000007711 -0.000005627 0.000003726 -0.000009705 -0.000002670 0.000002761 -0.000009230 0.000001644 0.000001142 -0.000009167 -0.000001353 -0.000001489 -0.000011716 0.000000585 -0.000008694 -0.000007887 -0.000001179 0.000001173 -0.000005126 0.000006863 -0.000011314 0.000004571 0.000010564 -0.000009049 -0.000002059 0.000000113 -0.000001141 -0.000004916 0.000003534 -0.000007144 0.000005975 0.000000456 -0.000008077 0.000004384 -0.000001283 -0.000009614 -0.000001595 0.000002212 -0.000008033 -0.000003836 0.000003655 -0.000008494 0.000005046 0.000001784 -0.000010713 0.000001885 0.000002881 0.000020256 0.000006205 (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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D+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= 1.79D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.73D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.40D-03 1.86D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-05 9.61D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D-08 3.40D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.93D-11 7.91D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.60D-12 2.44D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-13 4.10D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.73D-16 2.98D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.39D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.09 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= 5.23D+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= 1.78D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D+00 1.72D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.39D-03 1.90D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-05 9.52D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-08 3.38D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.40D-11 7.76D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-12 1.92D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.22D-14 5.10D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.30D-16 2.68D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.45D-17 1.13D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.12 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= 5.24D+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= 1.79D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.55D-03 1.93D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.77D-05 9.70D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.29D-08 3.41D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.42D-11 7.91D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D-12 1.90D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.08D-14 5.15D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.50D-16 2.64D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-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 376.06 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= 5.23D+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= 1.78D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.32D-03 1.88D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.75D-05 9.37D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-08 3.37D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.33D-11 8.13D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.23D-12 2.91D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-13 3.69D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.94D-16 4.91D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.07 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= 5.23D+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= 1.78D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.16D-03 1.85D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-05 9.24D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.14D-08 3.33D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.58D-11 9.59D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D-12 1.71D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.51D-14 3.94D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.18D-16 3.29D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.98D-17 1.15D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.98 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D+02 1.33D+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 1.97D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+00 1.53D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.09D-03 1.66D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.62D-05 8.99D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.85D-08 3.30D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.59D-11 6.78D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.69D-12 2.21D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-13 5.75D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.38D-16 2.94D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.02D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.04 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.19D+02 1.31D+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= 1.63D+02 1.88D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D+00 1.70D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.82D-03 1.52D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-05 8.28D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-08 2.86D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.33D-11 5.77D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-12 2.38D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.24D-14 3.50D-08. 3 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.42D-16 2.75D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-16 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 376.94 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 1.21D+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= 1.26D+02 1.63D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D+00 1.74D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.91D-03 1.12D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-05 5.97D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.00D-08 1.93D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.76D-11 1.00D-06. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-12 2.09D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.99D-14 3.52D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.47D-16 2.91D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.90D-17 1.12D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.18 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= 4.48D+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= 1.01D+02 1.53D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 9.86D-01 1.55D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.49D-03 9.01D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-05 4.49D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D-08 1.90D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.46D-11 4.95D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-12 2.32D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.39D-13 3.27D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-15 3.77D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-16 1.43D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.13 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= 4.98D+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= 1.46D+02 1.78D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D+00 1.73D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.78D-03 1.18D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-05 7.43D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.48D-08 2.42D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.58D-11 1.04D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-12 2.56D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-13 4.07D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.96D-16 3.33D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.41D-17 1.36D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.61 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 1.29D+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= 1.61D+02 1.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.45D-03 1.46D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-05 8.37D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.14D-08 2.91D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.53D-11 8.39D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-12 2.18D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-13 3.84D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.07D-16 2.91D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D-16 1.39D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 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 376.32 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 1.30D+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= 1.66D+02 1.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D+00 1.53D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.85D-03 1.63D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D-05 8.61D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.57D-08 3.12D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.25D-11 9.37D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-12 1.87D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.23D-14 5.10D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.38D-16 2.87D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.19D-17 1.33D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.94D-17 1.05D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.45 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= 4.99D+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= 1.44D+02 1.73D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.88D-03 1.20D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-05 7.03D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.53D-08 2.27D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.46D-11 1.08D-06. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-12 2.67D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-13 5.34D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.41D-16 2.04D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-16 1.30D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.20D-17 1.29D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.63 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. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.75D+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 1.59D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D+00 1.80D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.32D-03 1.09D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-05 5.33D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D-08 1.64D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.01D-11 9.80D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 1.91D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.18D-14 3.19D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.44D-16 3.28D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.31D-16 1.96D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-16 1.16D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.22 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= 5.34D+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= 1.85D+02 2.07D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.37D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.49D-03 1.92D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-05 9.97D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.30D-08 3.57D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.03D-11 7.95D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-12 1.94D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.64D-14 3.71D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.39D-16 3.39D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.67D-17 1.15D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.28 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= 5.25D+02 1.33D+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= 1.81D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.61D-03 1.92D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.82D-05 9.44D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D-08 3.28D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.76D-11 8.87D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D-12 4.06D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D-13 5.23D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.09D-16 2.91D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-16 1.65D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.97 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.19D+02 1.33D+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= 1.72D+02 1.97D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.18D-03 1.69D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-05 9.00D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.84D-08 3.19D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.37D-11 7.11D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-12 2.11D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-13 4.12D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-15 4.07D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-16 1.50D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-16 1.27D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.28 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.22D+02 1.31D+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= 1.76D+02 2.01D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D+00 1.59D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.46D-03 1.76D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D-05 9.79D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.11D-08 3.55D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.19D-11 7.39D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-12 2.15D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-13 5.54D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.68D-16 3.27D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.41D-16 1.36D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.66D-17 1.10D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.01 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.32D+02 1.34D+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 1.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.16D-03 1.79D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.61D-05 9.33D-04. 105 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.00D-08 3.53D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-11 7.88D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-12 1.67D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-14 1.83D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-16 2.08D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-16 1.36D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.02 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= 5.46D+02 1.38D+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 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.74D-03 1.96D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-05 9.94D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.61D-08 3.69D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.39D-11 9.13D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D-12 1.67D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.45D-14 3.13D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.10D-16 3.20D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.23D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.19 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= 5.25D+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= 1.78D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.61D-03 1.84D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.75D-05 9.68D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.16D-08 3.44D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.89D-11 7.50D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.04D-12 2.51D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-13 4.54D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.81D-16 3.40D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.46 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= 5.23D+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= 1.79D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.10D-03 1.83D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-05 9.15D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.88D-08 3.10D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.04D-11 9.58D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-12 1.66D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-13 1.01D-07. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.39D-15 5.04D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.15 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= 5.22D+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= 1.80D+02 2.05D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D+00 1.78D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.44D-03 1.91D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.69D-05 9.55D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.08D-08 3.24D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.32D-11 9.05D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D-12 2.63D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-13 5.23D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.12D-16 3.60D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.11D-16 2.52D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.41D-17 1.04D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.93 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= 5.23D+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= 1.79D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D+00 1.74D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.35D-03 1.89D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-05 9.38D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-08 3.32D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.69D-11 7.88D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-12 2.28D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 4.58D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.45D-16 3.08D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.90D-16 2.01D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D-16 1.72D-09. Inverted reduced A of dimension 752 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.93 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= 5.25D+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= 1.80D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D+00 1.74D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.70D-03 1.97D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-05 9.79D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.43D-08 3.49D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.07D-11 8.56D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-12 2.41D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.58D-14 3.52D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.46D-16 3.08D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D-16 2.05D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.25D-17 1.12D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.95 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= 5.25D+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= 1.80D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D+00 1.75D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.76D-03 1.97D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.91D-05 9.78D-04. 104 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.60D-08 3.53D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.47D-11 9.86D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-12 1.87D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-13 4.89D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.47D-16 6.47D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-16 1.71D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-16 1.11D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.94 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= 5.24D+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= 1.80D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.67D-03 1.94D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-05 9.72D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.50D-08 3.48D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.19D-11 8.98D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-12 3.78D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.39D-13 4.86D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.17D-16 5.70D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-16 1.17D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.93 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= 5.23D+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= 1.79D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D+00 1.74D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.46D-03 1.91D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-05 9.52D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D-08 3.40D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.96D-11 7.99D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-12 2.30D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-13 5.89D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-15 4.34D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-16 1.71D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.59D-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 376.05 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= 5.23D+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= 1.79D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D+00 1.75D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.45D-03 1.87D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.75D-05 9.68D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.30D-08 3.41D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.85D-11 8.38D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-12 1.80D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-13 4.42D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-15 3.80D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.43D-16 2.71D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-16 1.37D-09. Inverted reduced A of dimension 751 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.08 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= 5.23D+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= 1.78D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D+00 1.70D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.35D-03 1.89D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-05 9.44D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D-08 3.37D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.61D-11 8.39D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-12 2.78D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.64D-14 4.99D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.67D-16 3.32D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-16 1.38D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.09 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= 5.24D+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= 1.81D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.64D-03 1.95D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.77D-05 9.69D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.18D-08 3.34D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.30D-11 7.70D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-12 1.57D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.24D-14 5.36D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.77D-16 3.28D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D-16 1.30D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.88 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= 5.31D+02 1.34D+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= 1.81D+02 2.01D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.49D-03 1.93D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-05 9.49D-04. 105 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.61D-08 3.49D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.10D-11 8.15D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-12 2.83D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D-13 5.43D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.22D-16 3.18D-09. Inverted reduced A of dimension 752 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.36 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= 5.21D+02 1.33D+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= 1.68D+02 1.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.08D-03 1.65D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D-05 8.41D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.76D-08 3.04D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.47D-11 9.25D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-12 2.08D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-13 5.45D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-15 4.04D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.31D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.78 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= 4.86D+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= 1.30D+02 1.64D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.03D-03 1.18D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-05 5.97D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.99D-08 1.91D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.33D-11 7.90D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-12 2.01D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D-13 4.12D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.66D-16 2.48D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.19D-16 3.65D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-16 1.05D-09. Inverted reduced A of dimension 751 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.78 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= 4.70D+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= 1.18D+02 1.56D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.35D-03 1.03D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-05 5.30D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D-08 1.85D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.18D-11 8.74D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-12 1.42D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.42D-14 3.78D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.91D-16 2.74D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-16 1.59D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.37D-17 1.33D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.78 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= 5.35D+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 2.06D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.27D-03 1.84D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.71D-05 8.94D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.91D-08 2.95D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.54D-11 8.09D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-12 1.48D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.06D-14 5.24D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.29D-16 2.32D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.64D-17 1.04D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.37 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= 5.29D+02 1.34D+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= 1.80D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.43D-03 1.83D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.73D-05 9.25D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.05D-08 3.24D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.90D-11 8.49D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-12 2.37D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.26D-14 3.35D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-15 3.61D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-16 1.80D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.09 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= 5.33D+02 1.35D+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= 1.83D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.44D-03 1.90D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.82D-05 9.65D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D-08 3.52D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.71D-11 8.94D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-12 2.53D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.07D-14 3.22D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-16 3.10D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.36D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.21D-17 1.33D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.06 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= 5.28D+02 1.34D+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 2.05D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D+00 1.75D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.47D-03 1.92D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D-05 9.25D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.90D-08 3.09D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.87D-11 9.49D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.67D-12 3.44D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-13 5.15D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-15 3.30D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D-16 1.58D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.47 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= 5.18D+02 1.33D+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= 1.74D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D+00 1.62D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.94D-03 1.73D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-05 9.08D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.04D-08 3.26D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.36D-11 7.53D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.23D-12 1.55D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 5.50D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.90D-16 3.55D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-16 1.48D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.02 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= 5.11D+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= 1.64D+02 1.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D+00 1.55D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.67D-03 1.53D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-05 8.87D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.65D-08 3.16D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.96D-11 6.94D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D-12 2.83D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-13 8.27D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-15 4.08D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.41D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.19 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= 4.95D+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= 1.45D+02 1.77D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D+00 1.83D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.89D-03 1.25D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D-05 7.70D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-08 2.50D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.17D-11 9.02D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.72D-12 2.77D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-13 4.47D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.21D-16 2.90D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-16 1.36D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.12 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 1.22D+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= 1.22D+02 1.56D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D+00 1.83D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.37D-03 1.11D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-05 5.13D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D-08 1.58D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.54D-11 6.13D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-12 1.63D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.92D-14 2.96D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-16 1.89D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-16 1.69D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.07D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.25 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= 5.35D+02 1.37D+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= 1.84D+02 2.06D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D+00 1.64D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.55D-03 1.90D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-05 9.71D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.31D-08 3.49D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.44D-11 7.52D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D-12 1.91D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.40D-14 2.54D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.23D-16 1.97D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-16 1.64D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.48 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.31D+02 1.35D+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= 1.80D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D+00 1.61D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.85D-03 1.84D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-05 9.69D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.48D-08 3.65D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.14D-11 7.77D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.02D-12 2.19D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-13 9.01D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-15 5.18D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.30D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.60D-17 1.44D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.22 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= 5.22D+02 1.31D+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= 1.67D+02 1.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D+00 1.61D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.93D-03 1.57D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D-05 8.63D-04. 104 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.55D-08 3.06D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.83D-11 9.61D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.97D-12 3.24D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-13 5.30D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.54D-16 3.23D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.49D-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 376.86 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= 4.97D+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= 1.42D+02 1.71D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D+00 1.78D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.86D-03 1.16D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-05 6.75D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-08 2.16D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.49D-11 9.04D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-12 2.26D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.66D-14 2.43D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.29D-16 1.98D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.27D-17 1.19D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.67 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= 4.87D+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= 1.32D+02 1.63D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D+00 1.89D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.88D-03 1.16D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-05 5.77D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D-08 1.79D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-11 7.18D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-12 1.45D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-13 5.00D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-16 2.51D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 1.70D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.52 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= 4.64D+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= 1.11D+02 1.59D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.90D-03 9.61D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-05 5.18D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D-08 1.73D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.20D-11 1.01D-06. 18 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D-12 1.65D-07. 18 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-13 5.00D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.73D-16 2.65D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-16 1.14D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.77 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= 5.16D+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= 1.57D+02 1.86D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D+00 1.80D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.47D-03 1.39D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-05 8.00D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.07D-08 2.75D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.50D-11 8.40D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-12 1.45D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.76D-14 4.07D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.74D-16 3.08D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.94D-17 1.46D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.72 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= 5.28D+02 1.33D+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= 1.72D+02 1.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D+00 1.49D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.06D-03 1.61D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.69D-05 9.03D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.93D-08 3.34D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.22D-11 8.86D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.79D-12 4.12D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-13 3.62D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D-16 4.51D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-16 2.18D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.08 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= 5.05D+02 1.28D+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= 1.51D+02 1.81D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.16D-03 1.33D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-05 7.73D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.81D-08 2.59D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.92D-11 1.25D-06. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-12 1.90D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-13 4.08D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.39D-15 4.96D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.21D-17 1.06D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.82 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= 4.64D+02 1.20D+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 1.57D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.09D-03 9.32D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-05 5.17D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.73D-08 1.71D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.78D-11 6.01D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-12 1.92D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.31D-14 2.55D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-16 1.73D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.18D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.79 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= 5.33D+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= 1.88D+02 2.08D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D+00 1.70D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.68D-03 1.83D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-05 9.92D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-08 3.25D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.35D-11 7.90D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-12 2.07D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.74D-14 3.20D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.63D-16 2.21D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-16 1.16D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-16 1.50D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.08 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= 5.16D+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= 1.69D+02 1.95D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D+00 1.55D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.76D-03 1.53D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-05 9.25D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.47D-08 3.13D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.64D-11 7.04D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.71D-12 3.17D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-13 5.23D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.00D-16 2.55D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-16 1.47D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.70 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.19D+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= 1.73D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+00 1.58D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.23D-03 1.72D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.62D-05 9.45D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.05D-08 3.40D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.90D-11 7.09D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-12 2.89D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-13 5.56D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.19D-16 3.70D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.13D-16 3.49D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.41 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.18D+02 1.30D+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= 1.72D+02 1.97D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D+00 1.58D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.16D-03 1.69D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-05 9.45D-04. 104 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.90D-08 3.42D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.88D-11 7.07D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.40D-12 3.12D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-13 3.95D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.40D-16 3.56D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-16 1.40D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.26 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= 5.30D+02 1.33D+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= 1.79D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D+00 1.57D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.58D-03 1.86D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-05 9.72D-04. 104 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.32D-08 3.66D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.20D-11 7.74D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-12 1.80D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.31D-14 4.37D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.15D-16 2.31D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.29D-16 1.89D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.85 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= 5.41D+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= 1.84D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.94D-03 1.89D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.03D-05 9.98D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.75D-08 3.75D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.19D-11 9.48D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.62D-12 2.27D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-13 3.64D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.37D-16 3.00D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-16 1.32D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.11 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 1.35D+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= 1.84D+02 2.01D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D+00 1.67D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.53D-03 1.94D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.95D-05 9.65D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.61D-08 3.48D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.65D-11 1.07D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-12 1.82D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 3.53D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.99D-16 3.05D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.07D-16 1.80D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.27D-17 1.13D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.22 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= 5.18D+02 1.30D+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= 1.69D+02 1.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+00 1.61D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.16D-03 1.69D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D-05 8.92D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.59D-08 3.06D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.55D-11 6.28D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.08D-12 4.38D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-13 4.24D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.58D-16 2.75D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D-16 1.28D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.41D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.18 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= 5.13D+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= 1.55D+02 1.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D+00 1.82D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.44D-03 1.33D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.42D-05 7.46D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.03D-08 2.52D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-11 7.29D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.71D-12 1.61D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-13 4.42D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.09D-16 1.98D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.60D-17 1.15D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.64 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= 4.39D+02 1.13D+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= 9.26D+01 1.51D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 9.95D-01 1.46D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.02D-03 8.08D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-05 4.64D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D-08 2.14D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.15D-11 8.75D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-12 1.02D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.90D-14 2.93D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-16 1.86D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.08D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.13 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= 5.08D+02 1.28D+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= 1.57D+02 1.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.55D-03 1.30D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-05 7.92D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-08 2.69D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.45D-11 1.02D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-12 2.31D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-13 4.03D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.96D-16 2.82D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-16 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 376.27 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= 5.14D+02 1.29D+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 1.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D+00 1.56D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.84D-03 1.56D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D-05 8.68D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.51D-08 3.12D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.32D-11 8.10D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.27D-12 3.38D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D-14 4.69D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.75D-16 2.71D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-17 1.69D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.33 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= 5.02D+02 1.26D+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= 1.47D+02 1.74D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D+00 1.76D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.17D-03 1.26D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-05 7.38D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.70D-08 2.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.83D-11 1.21D-06. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D-12 2.06D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-13 4.72D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.27D-15 8.32D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-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 375.66 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.35D+02 1.34D+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= 1.80D+02 2.01D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D+00 1.57D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.33D-03 1.75D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.72D-05 9.27D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.08D-08 3.30D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.96D-11 8.05D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-12 2.01D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D-13 5.00D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.35D-16 3.94D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.78 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= 5.34D+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= 1.84D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.67D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.51D-03 1.96D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-05 1.00D-03. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.22D-08 3.55D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.08D-11 1.01D-06. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 2.90D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 3.78D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.79D-16 2.38D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.75D-17 1.13D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.37 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= 5.22D+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= 1.77D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 1.87D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.73D-05 9.42D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-08 3.34D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.23D-11 8.26D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D-12 2.43D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.39D-14 6.22D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.83D-16 2.61D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.36D-17 1.19D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.05 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= 5.25D+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= 1.81D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D+00 1.78D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.70D-03 1.96D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D-05 9.83D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-08 3.40D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.48D-11 7.98D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-12 2.19D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.34D-14 4.66D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.74D-16 5.93D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-16 1.24D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 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 375.97 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= 5.27D+02 1.33D+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= 1.79D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.40D-03 1.91D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-05 9.36D-04. 105 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.54D-08 3.46D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.16D-11 8.41D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-12 2.74D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-13 4.70D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D-16 3.43D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-16 1.71D-09. Inverted reduced A of dimension 753 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.12 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= 5.25D+02 1.33D+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= 1.81D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D+00 1.76D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.70D-03 1.94D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-05 9.63D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.32D-08 3.36D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.52D-11 8.09D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.41D-12 2.42D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-13 3.64D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.97D-16 4.15D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.26D-17 1.19D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.02 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= 5.23D+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= 1.79D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.58D-03 1.93D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-05 9.63D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.37D-08 3.41D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.05D-11 8.02D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-12 1.92D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.60D-14 3.76D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-16 2.49D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-16 1.66D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.00D-17 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 375.95 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= 5.23D+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= 1.78D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D+00 1.73D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.40D-03 1.90D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-05 9.47D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.32D-08 3.38D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.51D-11 7.90D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-12 1.85D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.80D-14 2.70D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.41D-16 2.68D-09. 2 vectors produced by pass 10 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 376.07 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= 5.24D+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= 1.80D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D+00 1.78D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.61D-03 1.94D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-05 9.74D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.29D-08 3.40D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.03D-11 8.01D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-12 2.45D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-13 4.17D-08. 11 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.60D-16 4.45D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.90D-16 2.20D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.97 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= 5.24D+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= 1.78D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.30D-03 1.89D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-05 9.33D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.33D-08 3.38D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.64D-11 7.59D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 2.06D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-13 5.42D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.08D-16 3.41D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-16 1.50D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.06 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= 5.20D+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= 1.70D+02 1.97D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D+00 1.55D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.98D-03 1.69D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.62D-05 8.66D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.90D-08 3.26D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.79D-11 8.58D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-12 2.13D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.68D-14 5.16D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-16 1.56D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.43D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.72D-17 1.29D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.54 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= 5.06D+02 1.26D+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= 1.50D+02 1.75D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.18D-03 1.33D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-05 7.60D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.64D-08 2.45D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.16D-11 1.50D-06. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.91D-12 2.69D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-13 4.36D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.72D-16 2.56D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-16 1.29D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.25D-17 1.35D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.78 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= 5.33D+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= 1.74D+02 1.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+00 1.57D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.74D-03 1.60D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D-05 8.21D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.64D-08 2.88D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.86D-11 1.45D-06. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-12 2.65D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-13 4.48D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.43D-16 3.13D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-16 1.62D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.06 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= 5.40D+02 1.37D+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= 1.85D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D+00 1.72D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-03 1.82D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.91D-05 1.03D-03. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.45D-08 3.77D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.59D-11 8.63D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-12 2.49D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-13 4.91D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-16 2.87D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.52D-17 1.21D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.15 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= 5.43D+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= 1.87D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D+00 1.63D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.72D-03 1.92D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.05D-05 1.01D-03. 105 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.82D-08 3.64D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.94D-11 8.59D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-12 2.25D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-13 6.28D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.47D-16 3.22D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-16 1.57D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.22D-17 1.26D-09. Inverted reduced A of dimension 753 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.94 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= 5.29D+02 1.34D+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 2.01D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.62D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.95D-03 1.88D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.94D-05 1.00D-03. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.53D-08 3.53D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.52D-11 8.14D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.60D-12 2.20D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-13 4.11D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.93D-16 3.62D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.76 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= 5.38D+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= 1.85D+02 1.99D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.65D-03 1.94D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.00D-05 9.88D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.64D-08 3.52D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.31D-11 9.03D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-12 2.29D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.20D-14 3.41D-08. 3 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.47D-16 1.86D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-16 1.26D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.48D-09. Inverted reduced A of dimension 743 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= 5.20D+02 1.33D+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= 1.71D+02 1.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D+00 1.54D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.43D-03 1.68D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.77D-05 8.96D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.11D-08 3.21D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.92D-11 6.93D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.21D-12 2.71D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-13 4.57D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.39D-16 2.93D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-16 1.62D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.21D-17 1.17D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.72 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= 5.00D+02 1.26D+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= 1.45D+02 1.76D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.84D-03 1.20D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-05 7.17D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.59D-08 2.33D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.51D-11 1.12D-06. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.90D-12 1.66D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-13 4.19D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.16D-16 2.39D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.18D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.75 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= 4.98D+02 1.27D+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= 1.47D+02 1.80D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D+00 1.87D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.79D-03 1.22D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-05 7.21D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.49D-08 2.32D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.86D-11 1.24D-06. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.35D-12 4.31D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-13 3.74D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.17D-16 1.80D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-16 1.28D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.58 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= 5.24D+02 1.33D+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= 1.71D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+00 1.57D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.09D-03 1.68D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D-05 8.80D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.47D-08 3.05D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.57D-11 6.33D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.82D-12 3.92D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-13 4.99D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.07D-16 2.15D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.92 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= 5.23D+02 1.33D+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 1.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D+00 1.71D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.69D-03 1.50D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D-05 8.12D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.51D-08 2.91D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.18D-11 7.34D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.98D-12 2.75D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-13 4.44D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.10D-16 5.69D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-16 1.57D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.11 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= 4.87D+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= 1.32D+02 1.66D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.76D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.11D-03 1.18D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-05 6.07D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.06D-08 1.99D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.78D-11 7.23D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-12 1.54D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.17D-14 4.17D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.06D-16 2.15D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-16 1.40D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.34D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.88 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 1.21D+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= 1.25D+02 1.59D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.85D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.72D-03 1.14D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-05 5.61D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-08 1.79D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-11 8.43D-07. 18 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-12 1.64D-07. 18 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.95D-14 3.33D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.78D-16 3.11D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D-16 1.34D-09. Inverted reduced A of dimension 753 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.15 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= 4.74D+02 1.20D+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= 1.21D+02 1.58D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.56D-03 1.09D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-05 5.49D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-08 1.78D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.04D-11 6.16D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-12 1.89D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-14 1.77D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.42D-16 2.68D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-16 1.57D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-16 1.39D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.97 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= 4.74D+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= 1.21D+02 1.58D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.64D-03 1.09D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-05 5.59D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-08 1.81D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.11D-11 7.01D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 9.52D-13 1.10D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D-14 2.09D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.64D-16 4.10D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 1.26D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.05 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 1.22D+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= 1.24D+02 1.59D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.80D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.86D-03 1.12D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-05 5.79D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-08 1.88D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.62D-11 1.03D-06. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-12 1.60D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.54D-14 2.62D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.93D-16 2.19D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.11D-09. Inverted reduced A of dimension 751 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.18 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= 4.72D+02 1.20D+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= 1.20D+02 1.57D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.53D-03 1.06D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-05 5.48D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D-08 1.79D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.92D-11 8.18D-07. 18 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-12 1.37D-07. 18 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.14D-14 1.93D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D-16 1.97D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-16 1.04D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.91 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= 4.95D+02 1.26D+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= 1.42D+02 1.75D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D+00 1.83D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.81D-03 1.15D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-05 6.93D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.52D-08 2.29D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.22D-11 7.57D-07. 19 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-12 1.23D-07. 19 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.74D-14 4.00D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D-16 4.69D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-16 1.47D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.28D-09. Inverted reduced A of dimension 753 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.48 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= 4.89D+02 1.26D+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= 1.37D+02 1.70D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D+00 1.84D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.36D-03 1.10D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-05 6.45D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.40D-08 2.10D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.98D-11 5.84D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-12 1.81D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.97D-14 3.28D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.46D-16 1.72D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.79D-17 1.27D-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 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.62 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= 5.08D+02 1.28D+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= 1.57D+02 1.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D+00 1.85D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.38D-03 1.48D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.23D-05 8.13D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.79D-08 2.68D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.87D-11 9.31D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.25D-12 3.34D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-13 4.91D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.85D-16 3.97D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.82 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= 4.60D+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= 1.09D+02 1.55D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D+00 1.64D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D-03 9.24D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-05 4.81D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D-08 1.82D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.25D-11 6.59D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-12 1.78D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.86D-14 3.68D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.67D-16 3.42D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-17 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 374.67 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D+02 1.33D+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 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D+00 1.54D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.43D-03 1.75D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.68D-05 9.70D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.13D-08 3.52D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.39D-11 7.81D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D-12 2.33D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 5.45D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.22D-16 4.66D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-16 1.53D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.95 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D+02 1.33D+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= 1.75D+02 1.99D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+00 1.53D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.29D-03 1.67D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-05 9.35D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.94D-08 3.40D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.51D-11 7.07D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-12 2.37D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-13 4.95D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.27D-16 2.60D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.54D-17 1.16D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.07 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= 5.19D+02 1.31D+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= 1.65D+02 1.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D+00 1.63D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.77D-03 1.56D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.47D-05 8.43D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.35D-08 2.96D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.31D-11 8.63D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.90D-12 3.28D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-13 4.14D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-16 2.13D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.26D-17 1.22D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.67 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= 4.83D+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= 1.30D+02 1.64D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D+00 1.75D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.09D-03 1.17D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-05 6.02D-04. 104 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.09D-08 1.94D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.31D-11 9.11D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-12 2.42D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.64D-14 3.57D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.31D-16 1.92D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-16 1.21D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.34 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. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.48D+02 1.13D+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= 9.99D+01 1.51D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 9.66D-01 1.55D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.47D-03 9.25D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D-05 4.63D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D-08 1.94D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.53D-11 5.52D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-12 1.64D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.22D-14 2.54D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.38D-16 2.57D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.61D-17 1.11D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D-16 1.26D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.33 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= 5.29D+02 1.33D+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 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-02 1.84D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-05 1.05D-03. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.70D-08 3.81D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.46D-11 9.82D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.30D-12 1.89D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.45D-13 7.43D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.90D-16 2.45D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 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 377.03 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= 5.24D+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= 1.73D+02 1.98D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D+00 1.54D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.29D-03 1.65D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D-05 9.26D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.83D-08 3.31D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.62D-11 6.70D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.72D-12 2.11D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-13 6.25D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.34D-16 2.69D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-16 1.52D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.22D-17 1.31D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.86 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= 5.18D+02 1.30D+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= 1.65D+02 1.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D+00 1.63D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.74D-03 1.55D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.45D-05 8.44D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.33D-08 2.96D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.95D-11 7.39D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.13D-12 3.78D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-13 4.34D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.76D-16 2.58D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.91D-17 1.26D-09. Inverted reduced A of dimension 752 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.67 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= 4.76D+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= 1.23D+02 1.63D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D+00 1.73D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.61D-03 1.13D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-05 5.57D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-08 1.77D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D-11 9.47D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 9.40D-13 1.19D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.90D-14 2.50D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.13D-16 3.40D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.11 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= 5.29D+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= 1.80D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-02 1.91D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.96D-05 1.03D-03. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D-08 3.75D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.70D-11 8.01D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.25D-12 2.51D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.65D-13 1.01D-07. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-15 7.68D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.21D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.53D-17 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 376.68 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= 5.35D+02 1.34D+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 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D+00 1.67D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.85D-03 1.90D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-05 1.01D-03. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.67D-08 3.75D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.57D-11 8.29D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.62D-12 2.70D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.82D-13 7.71D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-15 3.33D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-16 1.35D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.52 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= 5.42D+02 1.37D+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 1.98D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.90D-03 1.81D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.08D-05 9.59D-04. 105 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D-08 3.49D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.09D-11 7.30D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.87D-12 5.45D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-13 7.97D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.23D-16 3.65D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.99D-17 1.21D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.53D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.65 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= 5.33D+02 1.34D+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= 1.83D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D+00 1.64D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.55D-03 1.88D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-05 9.72D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.43D-08 3.59D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-10 8.88D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.52D-12 2.84D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-13 4.81D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.10D-16 2.96D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.75D-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 377.09 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= 5.25D+02 1.33D+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= 1.79D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.23D+00 1.64D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.44D-03 1.89D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-05 9.60D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.46D-08 3.61D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.70D-11 8.49D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-12 1.79D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-13 7.82D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-15 5.06D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D-16 1.91D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.25 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D+02 1.37D+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= 1.81D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D+00 1.58D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.63D-03 1.75D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-05 9.23D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.29D-08 3.44D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.86D-11 7.35D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.10D-12 3.27D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.14D-14 3.03D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.71D-16 2.84D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.93 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= 5.19D+02 1.33D+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= 1.63D+02 1.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D+00 1.74D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.67D-03 1.49D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-05 8.11D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.10D-08 2.76D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.99D-11 6.92D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.02D-12 3.38D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-13 8.59D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-15 7.48D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-16 1.82D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.77D-17 1.32D-09. Inverted reduced A of dimension 752 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.01 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= 5.00D+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= 1.46D+02 1.75D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.03D-03 1.24D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-05 7.27D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.71D-08 2.38D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.83D-11 9.56D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D-12 1.47D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.62D-14 3.28D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.89D-16 3.32D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.16D-16 1.93D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-16 1.21D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.49 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. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D+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= 1.26D+02 1.61D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.84D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.52D-03 1.13D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-05 5.50D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-08 1.70D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.70D-11 9.13D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-12 1.90D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.18D-14 3.21D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.59D-16 1.77D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.35D-16 2.21D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.66D-17 1.02D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.36 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= 5.32D+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= 1.84D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.48D-03 1.93D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.77D-05 9.94D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.21D-08 3.50D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.85D-11 7.80D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-12 2.03D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.63D-14 3.62D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.70D-16 2.39D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-16 1.05D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.17 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 1.31D+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= 1.77D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+00 1.70D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.30D-03 1.87D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.69D-05 9.46D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.13D-08 3.31D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.02D-11 8.75D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.87D-12 2.36D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D-13 7.48D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-15 4.36D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-16 1.52D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.08D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.04 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= 5.25D+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= 1.80D+02 2.04D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D+00 1.76D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.58D-03 1.95D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-05 9.77D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-08 3.44D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.94D-11 8.22D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D-12 1.66D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-13 4.91D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D-16 4.09D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-16 2.03D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-16 1.34D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.17 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= 5.23D+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= 1.78D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D+00 1.71D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.38D-03 1.90D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-05 9.44D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.32D-08 3.38D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.33D-11 8.05D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-12 2.69D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-13 3.83D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.28D-16 2.43D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-16 1.44D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.08 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= 5.24D+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= 1.81D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.37D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.68D-03 1.95D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-05 9.78D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.25D-08 3.39D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.41D-11 8.02D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 2.20D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-13 4.51D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-16 3.27D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.57D-16 2.14D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-16 1.74D-09. Inverted reduced A of dimension 751 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.85 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= 5.26D+02 1.33D+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 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.34D-03 1.87D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-05 9.26D-04. 105 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.44D-08 3.51D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-10 1.17D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.64D-12 2.43D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-13 9.77D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.93D-16 4.33D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-16 2.72D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.73D-17 1.28D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.19D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.09 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= 5.31D+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= 1.73D+02 1.95D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D+00 1.60D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.91D-03 1.64D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-05 8.17D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.84D-08 3.04D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.90D-11 9.56D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 7.28D-12 4.87D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.44D-13 5.18D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-15 3.96D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-16 2.67D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.96D-17 1.02D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.55 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= 5.13D+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= 1.56D+02 1.88D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D+00 1.85D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.34D-03 1.40D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.30D-05 7.74D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-08 2.60D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 1.51D-06. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.95D-12 2.39D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-13 4.78D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.49D-16 3.41D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-16 1.24D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.44 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= 4.62D+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= 1.11D+02 1.55D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D+00 1.73D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.83D-03 9.32D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.67D-05 4.64D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D-08 1.71D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.21D-11 8.81D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-12 1.82D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 4.08D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.65D-16 2.57D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-16 1.85D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.45D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.89 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 1.36D+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= 1.88D+02 2.06D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.45D+00 1.70D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.66D-03 1.92D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.87D-05 1.03D-03. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.38D-08 3.61D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.79D-11 8.19D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.35D-12 3.29D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-13 4.11D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-15 6.24D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-17 1.05D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.44 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= 5.15D+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= 1.74D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.01D-03 1.79D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.61D-05 8.80D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.08D-08 3.10D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.25D-11 1.26D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D-12 1.95D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-13 4.39D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-15 4.37D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-16 1.21D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.39 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= 5.30D+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= 1.84D+02 2.07D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.28D-03 1.91D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.60D-05 8.47D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.54D-08 2.70D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.47D-11 8.66D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-12 2.83D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 4.62D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D-16 3.00D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-16 1.49D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.60 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= 5.32D+02 1.35D+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= 1.83D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.25D-03 1.91D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.77D-05 9.37D-04. 103 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.22D-08 3.32D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.05D-11 7.98D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-12 2.27D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-13 7.66D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-16 2.51D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-16 1.47D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.95 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= 5.22D+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= 1.77D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.36D-03 1.87D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.73D-05 9.39D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.20D-08 3.32D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.09D-11 9.55D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D-12 2.42D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.82D-14 5.76D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.17D-16 2.84D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.85D-17 1.13D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.02 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= 5.24D+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= 1.80D+02 2.05D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.33D+00 1.74D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.48D-03 1.92D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.71D-05 9.47D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.07D-08 3.24D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.50D-11 9.00D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.49D-12 2.15D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-13 5.50D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.30D-16 3.33D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-16 1.75D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.03 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. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.32D+02 1.34D+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= 1.80D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.41D-03 1.95D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.84D-05 9.48D-04. 104 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.42D-08 3.46D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.47D-11 9.98D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-12 1.67D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.79D-14 3.82D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.20D-16 2.48D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-16 1.60D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.87D-16 2.06D-09. Inverted reduced A of dimension 748 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.77 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= 5.22D+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= 1.76D+02 2.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D+00 1.68D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.32D-03 1.87D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.71D-05 9.23D-04. 104 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D-08 3.39D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.37D-11 1.02D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-12 2.02D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.93D-14 4.10D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.29D-16 2.94D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D-16 1.78D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.37D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.90 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= 5.29D+02 1.35D+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= 1.76D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D+00 1.55D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.32D-03 1.73D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-05 8.93D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.20D-08 3.46D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.22D-11 8.90D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.52D-12 2.62D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-13 5.21D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.93D-16 2.76D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.35D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.15 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= 5.17D+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= 1.62D+02 1.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D+00 1.73D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.59D-03 1.49D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.40D-05 8.06D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.13D-08 2.81D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.84D-11 7.48D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-12 1.83D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.01D-14 3.07D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.70D-16 2.40D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D-16 1.48D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 1.28D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.76 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.06D+02 1.26D+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= 1.55D+02 1.86D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.42D-03 1.43D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-05 8.02D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-08 2.73D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.01D-11 8.68D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-12 1.55D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.32D-14 3.76D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-16 2.43D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.94D-17 1.09D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.79 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= 4.93D+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= 1.39D+02 1.68D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.54D-03 1.15D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-05 6.38D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-08 2.03D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.53D-11 7.69D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D-12 2.50D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D-13 4.72D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.98D-16 2.52D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.40D-16 2.20D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.07D-09. Inverted reduced A of dimension 749 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.49 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. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.99D+02 1.26D+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= 1.46D+02 1.78D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D+00 1.84D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.79D-03 1.20D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.16D-05 6.94D-04. 102 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.50D-08 2.28D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.24D-11 1.31D-06. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.46D-12 3.00D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-13 3.30D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.56D-16 2.75D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-16 1.55D-09. Inverted reduced A of dimension 747 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.26D+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= 1.73D+02 1.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+00 1.59D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.18D-03 1.74D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-05 9.20D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.60D-08 3.24D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.15D-11 6.54D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-12 2.12D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.26D-14 3.90D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.29D-16 2.78D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 2.26D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.05 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 1.30D+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= 1.57D+02 1.88D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.49D-03 1.39D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-05 7.95D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-08 2.69D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 6.94D-11 1.01D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.36D-12 2.30D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.72D-13 6.65D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-15 5.62D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.87D-17 1.04D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. (Enter /opt/G09/g09/l716.exe) Closed 1 1 1 -3821.71900943540 -3840.86081793103 -19.141808495630 -3781.36082952840 59.499988402634 -3846.97944881622 -65.618619287828 -3849.54865796379 -2.569209147563 -3852.87612644913 -3.327468485342 -3853.23529912855 -0.359172679419 -3853.27074583720 -0.035446708654 -3853.27759317039 -0.006847333188 -3853.28079925515 -0.003206084753 -3853.28097233504 -0.000173079899 -3853.28099206079 -0.000019725745 -3853.28099466861 -0.000002607820 -3853.28099484869 -0.000000180078 -3853.28099490287 -0.000000054183 -3853.28099490792 -0.000000005053 -3853.28099490865 -0.000000000728 -3853.28099490866 -0.000000000007 -3853.28099490870 -0.000000000043 -3853.28099490937 -0.000000000665 -3853.28099490944 -0.000000000072 -3853.28099490933 0.000000000107 -3853.28099491 22 0.6624e-08 2.0226 3.768012524901e+03 -1.332740479325e+04 3.611687212968e+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. -482.65371 -77.08941 -77.08938 -61.73664 -56.30605 -56.30345 -56.30345 -10.24782 -10.19546 -10.19542 -10.19468 -10.19465 -10.18938 -10.18236 -10.18235 -10.18187 -10.18186 -10.18168 -10.18163 -8.50521 -6.56663 -6.56661 -6.51893 -6.51038 -6.50956 -4.72864 -4.72862 -4.72858 -4.72855 -4.72484 -4.72482 -3.42610 -2.63880 -2.63672 -2.63604 -2.62924 -2.62923 -2.11242 -2.09989 -2.09339 -0.86078 -0.76820 -0.76746 -0.76057 -0.75211 -0.71032 -0.69473 -0.69455 -0.69434 -0.69405 -0.61009 -0.59765 -0.54518 -0.54151 -0.51735 -0.45855 -0.45515 -0.44441 -0.44267 -0.43352 -0.43061 -0.42951 -0.42863 -0.42231 -0.40532 -0.40477 -0.40410 -0.40257 -0.40240 -0.39115 -0.39038 -0.38677 -0.35310 -0.34142 -0.33776 -0.33687 -0.33681 -0.33651 -0.31767 -0.30392 -0.29564 -0.29023 -0.28072 -0.26098 -0.23694 -0.23424 -0.20736 -0.19722 -0.18938 -0.07593 -0.01848 -0.01490 -0.01065 -0.00569 0.00204 0.00618 0.01699 0.02380 0.02453 0.02977 0.03883 0.03979 0.04107 0.04171 0.04825 0.04991 0.05459 0.06151 0.06271 0.06332 0.07101 0.07126 0.07157 0.07582 0.07687 0.08285 0.08352 0.09049 0.09307 0.09969 0.10591 0.10965 0.11048 0.11146 0.11240 0.11425 0.11768 0.11846 0.11858 0.12475 0.13081 0.13468 0.13705 0.13826 0.13853 0.14489 0.14558 0.14927 0.14986 0.15440 0.15472 0.16063 0.16135 0.16428 0.16517 0.17079 0.17136 0.17467 0.17667 0.18023 0.18970 0.19231 0.19764 0.19879 0.20165 0.20419 0.21015 0.21310 0.22033 0.22102 0.22477 0.22886 0.23128 0.23845 0.24101 0.24527 0.25344 0.25815 0.26051 0.26543 0.26962 0.26992 0.27575 0.27670 0.28384 0.28708 0.28993 0.29351 0.29652 0.30895 0.31578 0.31594 0.31957 0.32649 0.33771 0.34048 0.34278 0.34543 0.34976 0.36428 0.36662 0.36876 0.37372 0.37774 0.38161 0.38787 0.40129 0.43290 0.43459 0.43961 0.48551 0.49296 0.50079 0.50616 0.52298 0.53044 0.54179 0.54466 0.54559 0.56132 0.56757 0.58194 0.59591 0.59959 0.61970 0.65061 0.66045 0.66441 0.67877 0.68750 0.69178 0.70391 0.70567 0.70874 0.72005 0.72448 0.72910 0.73691 0.74552 0.75773 0.76594 0.76674 0.77630 0.78793 0.79723 0.80857 0.81252 0.81397 0.82008 0.83055 0.83704 0.83954 0.84203 0.84847 0.85627 0.86293 0.86420 0.86740 0.87563 0.87790 0.88082 0.89102 0.90648 0.90823 0.92299 0.92574 0.94488 0.95415 0.95859 0.96199 0.96405 0.97636 0.97872 0.98973 0.99406 1.00179 1.00352 1.00390 1.01175 1.01410 1.01613 1.02015 1.03111 1.03335 1.03750 1.05349 1.07014 1.07521 1.07919 1.09570 1.09700 1.12099 1.12399 1.15203 1.16826 1.17519 1.18445 1.18741 1.18817 1.19793 1.21006 1.21010 1.22534 1.23093 1.23470 1.27620 1.30043 1.31629 1.36474 1.36504 1.39200 1.39280 1.40194 1.40418 1.41776 1.42968 1.43770 1.44036 1.44495 1.45544 1.46875 1.47891 1.48089 1.48441 1.48705 1.51155 1.52360 1.60400 1.61364 1.66315 1.69968 1.70660 1.75632 1.78840 1.80329 1.81273 1.83428 1.89489 1.92329 1.96744 1.97527 1.99381 2.00421 2.03450 2.03638 2.03683 2.03798 2.04092 2.04313 2.04375 2.04452 2.04769 2.05866 2.08978 2.10081 2.10278 2.10503 2.10969 2.10991 2.11849 2.12678 2.12990 2.14200 2.14303 2.14577 2.14829 2.15303 2.15615 2.20726 2.21272 2.21683 2.22024 2.28213 2.29804 2.34746 2.34819 2.35078 2.35144 2.35431 2.35994 2.37663 2.38260 2.38362 2.38588 2.38800 2.39006 2.39277 2.40178 2.40315 2.43650 2.47293 2.50054 2.53377 2.54373 2.55241 2.60768 2.61933 2.63954 2.64089 2.65077 2.65706 2.67118 2.67335 2.67426 2.69346 2.72873 2.74563 2.76960 2.80650 2.80824 2.81046 2.81254 2.83382 2.84707 2.84735 2.85676 2.85793 2.85991 2.86052 2.86724 2.88761 2.97588 3.06549 3.17969 3.24745 3.24921 3.25435 3.25542 3.25728 3.25810 3.27948 3.30296 3.32101 3.43041 3.43533 3.43727 3.44790 3.44937 3.45270 3.45627 3.46180 3.46216 3.46422 3.46890 3.46986 3.47364 3.54149 3.89265 8.96244 39.89871 40.14480 40.29940 51.43074 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 0.007704 0.520740 0.016830 -0.303345 -0.570085 0.170421 0.171360 0.182928 -0.566588 0.179248 0.170418 0.178381 -0.547895 0.169511 0.179810 0.177871 -0.549094 0.179784 0.169431 0.177944 -0.564863 0.178385 0.170295 0.179067 -0.568620 0.170336 0.182787 0.171832 -0.191552 0.035736 0.057085 -0.271516 0.134545 -0.270526 0.133065 -0.072101 0.136871 0.136860 0.136939 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 0.007704 0.520740 0.016830 -0.303345 -0.045377 -0.038541 -0.020703 -0.021935 -0.037116 -0.043665 -0.191552 0.170281 0.190150 -0.134644 -0.133666 0.064838 0.00000 1-A. -3.17923822e-01 -1.83958259e+00 -1.71121368e+00 3.64646913e+02 1.96691383e+01 4.18037472e+02 -1.00828253e+01 -2.34181870e+01 3.46025553e+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2068 -4.7362 -4.3628 6.4427 -120.6375 -139.0060 -148.6711 -0.7544 -0.3278 -7.2571 15.4674 -2.9011 -12.5662 -0.7544 -0.3278 -7.2571 -1.9829 -30.7752 53.9598 -0.1388 -15.5895 10.9744 -0.3695 -8.2673 -5.4770 -0.7121 -3522.7064 -3442.9668 -1670.8613 3.8509 2.4162 -11.0872 9.8394 2.3316 46.4291 -1100.4553 -889.1056 -787.8782 16.1601 -1.0132 2.3402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)