Gaussian 09 GINC-KIMIK2082 MBESORA title EM64L-G09RevA.02 29-Aug-2011 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 57 57 C1[X(C6H5BrF6P2Pd)] C1[X(C6H5BrF6P2Pd)] RB3LYP Gen FTS #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=water) opt=(ts,noeigentest,calcfc) freq 434.3261411999998 0 1 AuxInfo=1/0/N:12,8,10,6,7,5,1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:21BrP4PdP4CC3C3C3HC3HC3HHHFFFFFF/rB:;s2;s3;s1s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /opt/G09/g09/l1.exe /scratch/Gau-12144.inp -scrdir=/scratch/ nproc=8 mem=18200MB #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=water) opt=(ts,noeigentes 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=1,74=-5/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=1,74=-5,82=7/1,2,3 4/5=5,16=3/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/5=1,11=1,14=-1,18=20/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 31 106 31 12 12 12 12 1 12 1 12 1 1 1 19 19 19 19 19 19 78.9183361 30.9737634 105.9032000 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 3 1 0 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 3 5 3 16 17 18 4 5 19 20 21 6 7 8 9 10 11 12 13 12 14 15 2.8084 2.2659 2.4374 1.63 1.63 1.63 2.41 2.1055 1.63 1.63 1.63 1.4076 1.4079 1.3998 1.083 1.3978 1.0832 1.3996 1.0868 1.4015 1.0868 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 16 16 17 1 1 2 2 4 3 3 3 19 19 20 1 1 3 3 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 17 18 17 18 18 2 4 4 5 5 19 20 21 20 21 21 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 119.3393 114.0732 117.4494 100.7286 101.2923 101.0583 107.0822 111.1794 134.8412 112.6544 109.3395 117.6321 119.6751 113.6523 101.2667 101.082 100.5805 112.6863 112.5333 110.4616 114.3253 120.1244 119.2648 120.37 120.3647 119.2725 120.3137 120.41 120.6526 119.0206 120.3162 120.6956 119.0407 120.2592 119.4815 120.2654 120.23 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 17 17 17 18 18 18 1 1 1 2 2 2 5 5 5 2 2 4 4 1 1 3 3 7 7 1 1 3 3 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 1 4 5 1 4 5 1 4 5 19 20 21 19 20 21 19 20 21 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 0.764 -146.2336 56.6701 119.7767 -27.2209 175.6828 -122.2669 90.7355 -66.3608 119.0323 -4.4801 -123.1838 -94.9102 141.5775 22.8737 62.7168 -60.7955 -179.4993 15.9031 155.0628 -147.0917 -7.932 -144.4892 35.7569 128.2481 -51.5058 -8.2051 172.041 144.3945 -36.3063 -126.8483 52.4509 8.0495 -172.6512 3.7119 -177.4703 -176.5342 2.2836 -3.3969 177.3741 177.3046 -1.9245 0.8955 179.1516 -177.9071 0.3491 -1.0553 -179.3121 178.1644 -0.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 119 126 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= 6555 NPrTT= 33776 LenC2= 5934 LenP2D= 19448. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 353 RedAO= T NBF= 353 NBsUse= 353 1.00D-06 NBFU= 353 Internal Forces: Max 0.000003447 RMS 0.000000860 saddle point Step number 43 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.02055 0.00035 0.00078 0.00401 0.00470 0.01345 0.01433 0.01657 0.01718 0.01949 0.02019 0.02031 0.02057 0.02198 0.02484 0.02539 0.02623 0.02781 0.02898 0.04235 0.04491 0.04971 0.05884 0.06444 0.07723 0.09175 0.09367 0.09599 0.09719 0.10106 0.10744 0.11186 0.11797 0.12173 0.12466 0.15914 0.18018 0.19188 0.20506 0.22035 0.22991 0.23094 0.23128 0.23227 0.26707 0.27482 0.28254 0.35890 0.35905 0.36276 0.36706 0.36837 0.38605 0.40388 0.44505 0.44695 0.49317 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 R2 R8 D31 D32 D25 1 0.60961 -0.24632 -0.24461 -0.23126 0.23040 D22 D26 R1 R3 D12 RFO step: Lambda0=2.096771524D-10 Lambda=-1.02127264D-08. 1 2 0.00063266 0.00000042 0.00000038 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.003426 0.000633 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.001577e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 3 5 3 16 17 18 4 5 19 20 21 6 7 8 9 10 11 12 13 12 14 15 2.5647 2.3446 2.364 1.6054 1.6059 1.6055 2.3104 2.1632 1.6091 1.6098 1.6075 1.3968 1.3982 1.4046 1.0845 1.3961 1.0838 1.3955 1.0862 1.4036 1.0863 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 16 16 17 1 1 2 2 4 3 3 3 19 19 20 1 1 3 3 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 17 18 17 18 18 2 4 4 5 5 19 20 21 20 21 21 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 119.6485 122.7488 117.7405 96.86 97.312 97.1282 105.4625 135.321 110.1152 143.7212 101.6918 120.4149 123.1357 117.4455 96.5187 96.9058 96.7223 112.127 113.9382 104.3984 122.6827 122.593 118.0851 121.417 120.4961 117.9749 121.1133 120.8946 120.4118 119.0099 120.5535 120.7309 119.0517 120.2166 119.9855 120.068 119.9337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 17 17 17 18 18 18 1 1 1 2 2 2 5 5 5 2 2 4 4 1 1 3 3 7 7 1 1 3 3 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 1 4 5 1 4 5 1 4 5 19 20 21 19 20 21 19 20 21 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15.8794 -136.6188 73.6474 137.8522 -14.646 -164.3798 -101.8188 105.683 -44.0508 146.4891 23.7767 -95.9951 -72.7805 164.5071 44.7353 89.4881 -33.2242 -152.996 36.0462 -178.3191 -115.0525 30.5822 -146.9819 32.5356 139.9385 -40.544 -5.7355 173.7821 145.5616 -35.9307 -134.5986 43.909 4.9402 -176.5521 3.1997 -178.6003 -176.3224 1.8775 -1.6033 178.0827 179.8856 -0.4283 -0.092 178.6054 -178.264 0.4334 -0.727 -179.4262 179.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 5 6 7 8 10 12 16 17 18 19 20 21 9 11 13 14 15 2 4 1 6-31+G(d,p) 3 SDD 0.10000e-02 0.10000e-05 F 1 35 No pseudopotential on this center. 2 15 No pseudopotential on this center. 3 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 4 15 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 9 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 9 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 9 No pseudopotential on this center. Raffenetti 2 on 353 683 372 89 89 2138.8337756207 353 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 21 21 21 7.50e-01 80 F PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.3261411999998 AuxInfo=1/0/N:12,8,10,6,7,5,1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:21BrP4PdP4CC3C3C3HC3HC3HHHFFFFFF/rB:;s2;s3;s1s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224844 0.000000 2.808400 2.437373 0.000000 4.311158 4.475865 2.410041 0.000000 2.265919 3.785130 2.105497 3.688130 0.000000 3.094534 3.687666 2.913187 4.845304 1.407626 0.000000 3.092221 5.007395 2.976169 3.629517 1.407936 2.439875 0.000000 4.337504 4.775465 4.045011 5.651023 2.422215 1.399759 2.803943 0.000000 3.174435 3.187551 3.116471 5.355415 2.166943 1.082961 3.419758 2.159790 0.000000 4.333215 5.846747 4.089890 4.660442 2.420873 2.803082 1.397782 2.419441 3.884684 0.000000 3.173299 5.512910 3.214339 3.226692 2.166808 3.420011 1.083182 3.886204 4.312761 2.158671 0.000000 4.848480 5.753079 4.529550 5.576590 2.802648 2.432259 2.432668 1.399613 3.412997 1.401462 3.414306 0.000000 5.149197 5.118644 4.851296 6.598203 3.403176 2.148599 3.890500 1.086806 2.474769 3.408057 4.972385 2.162334 0.000000 5.144857 6.816985 4.917545 5.032161 3.402156 3.889724 2.147070 3.407470 4.970897 1.086839 2.473911 2.163423 4.311606 0.000000 5.906803 6.672317 5.560443 6.481527 3.888400 3.415614 3.415343 2.161000 4.309603 2.162290 4.310151 1.085847 2.495482 2.495829 0.000000 4.253109 1.630000 3.534259 5.773670 4.374789 4.028608 5.753745 5.184761 3.167584 6.603595 6.311282 6.370616 5.354457 7.647185 7.285746 0.000000 5.367727 1.630000 3.440759 4.864994 5.202946 5.283619 6.318377 6.358035 4.810479 7.234117 6.654667 7.254227 6.703103 8.132576 8.163123 2.510578 0.000000 5.436429 1.630000 3.501492 5.382406 4.428498 3.918924 5.547320 4.604094 3.436069 6.040979 6.244190 5.632788 4.670372 7.003706 6.367715 2.520777 2.516552 0.000000 5.485569 5.418488 3.479813 1.630000 4.281022 5.297107 3.826201 5.730050 5.997251 4.420327 3.489777 5.347377 6.654392 4.535206 6.056312 6.854668 5.881415 5.923205 0.000000 4.401779 5.760991 3.514956 1.630000 4.304489 5.655881 3.946453 6.465938 6.235917 5.052348 3.135803 6.217491 7.500839 5.219695 7.114646 6.838847 6.163174 6.833848 2.520316 0.000000 5.477410 4.830642 3.408402 1.630000 5.124009 6.166027 5.234964 7.037970 6.504871 6.246080 4.844320 7.075539 7.904757 6.612214 7.961170 6.187560 4.658436 5.764653 2.516979 2.507889 0.000000 C6H5BrF6P2Pd 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 0 434.3261411999998 AuxInfo=1/0/N:12,8,10,6,7,5,1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:21BrP4PdP4CC3C3C3HC3HC3HHHFFFFFF/rB:;s2;s3;s1s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.2661637 0.2480965 0.1913449 -482.68023 -77.29281 -77.29188 -61.76333 -56.33296 -56.32992 -56.32987 -24.75743 -24.75682 -24.75671 -24.75631 -24.75450 -24.75339 -10.27116 -10.21731 -10.21660 -10.21013 -10.21008 -10.20759 -8.53197 -6.74453 -6.74358 -6.54662 -6.53669 -6.53573 -4.90820 -4.90809 -4.90725 -4.90713 -4.90225 -4.90135 -3.46463 -2.66627 -2.66387 -2.66308 -2.65518 -2.65516 -2.14831 -2.14374 -2.13179 -1.27558 -1.27494 -1.23718 -1.23662 -1.23549 -1.23464 -0.87992 -0.78127 -0.76946 -0.73233 -0.69495 -0.69327 -0.62744 -0.61464 -0.57064 -0.57010 -0.56983 -0.56909 -0.53869 -0.53145 -0.53054 -0.49440 -0.49400 -0.49384 -0.49334 -0.47386 -0.47236 -0.46566 -0.46513 -0.46430 -0.46363 -0.45213 -0.45146 -0.44256 -0.42372 -0.41118 -0.40169 -0.38197 -0.36726 -0.36135 -0.32457 -0.31551 -0.30653 -0.28929 -0.27533 -0.26842 -0.25600 -0.24457 -0.23093 -0.10504 -0.05337 -0.04270 -0.03666 -0.03405 -0.01278 -0.01073 -0.00796 -0.00116 0.00377 0.02302 0.02733 0.03400 0.04233 0.04818 0.05101 0.05248 0.05726 0.06310 0.06617 0.06886 0.06951 0.07871 0.08118 0.08317 0.08472 0.09199 0.09252 0.09952 0.10809 0.11209 0.12074 0.12662 0.12983 0.13452 0.13800 0.13992 0.14691 0.15151 0.15496 0.16711 0.17402 0.17874 0.18445 0.18546 0.19129 0.19348 0.20498 0.21029 0.21472 0.21723 0.22147 0.22633 0.23616 0.24486 0.24831 0.25433 0.25941 0.26025 0.26708 0.26936 0.27483 0.27959 0.28225 0.28656 0.28785 0.29307 0.29621 0.30408 0.31339 0.31482 0.32133 0.32967 0.33007 0.33884 0.34258 0.34681 0.34798 0.35004 0.35596 0.35968 0.36609 0.36913 0.38179 0.38457 0.38834 0.39402 0.42167 0.44031 0.44344 0.45880 0.46743 0.47192 0.47599 0.49873 0.50341 0.51403 0.52732 0.53949 0.54470 0.55222 0.56048 0.58289 0.58582 0.59034 0.60223 0.60922 0.61374 0.63606 0.66264 0.66282 0.66624 0.70150 0.70654 0.73112 0.73872 0.74423 0.74580 0.76041 0.76352 0.77650 0.78162 0.79587 0.79890 0.81846 0.83566 0.84367 0.85092 0.86292 0.88140 0.89172 0.91027 0.91595 0.92197 0.93322 0.94774 0.95286 0.95554 0.95938 0.97262 1.00396 1.01006 1.03327 1.04520 1.06346 1.09798 1.11320 1.14072 1.14790 1.15184 1.16487 1.17678 1.24080 1.26586 1.27722 1.34091 1.35243 1.38992 1.39329 1.40842 1.45853 1.46311 1.49732 1.49895 1.52071 1.53287 1.54271 1.55192 1.55701 1.55825 1.57070 1.58533 1.58652 1.60311 1.62601 1.62846 1.63648 1.64018 1.64437 1.68253 1.69528 1.72364 1.76502 1.76675 1.77019 1.79333 1.79549 1.79677 1.80079 1.80593 1.81269 1.81648 1.81810 1.82043 1.83175 1.83588 1.83657 1.83786 1.85353 1.86127 1.87453 1.88107 1.89903 1.90256 1.94806 1.95442 1.97791 1.98722 2.01906 2.02130 2.03771 2.04242 2.04465 2.05651 2.08527 2.10031 2.11567 2.12494 2.13643 2.17392 2.19568 2.20735 2.22208 2.23560 2.24925 2.26355 2.28081 2.35370 2.37475 2.37709 2.41302 2.45320 2.48095 2.50796 2.52262 2.53359 2.58880 2.59406 2.60230 2.62445 2.63616 2.64241 2.70628 2.72967 2.74894 2.80059 2.81039 2.81513 2.81839 2.82454 2.95277 3.04936 3.16118 3.26545 3.28201 3.30549 3.42323 3.52165 3.87650 8.91032 39.83116 39.99659 40.23228 51.35981 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 Br P Pd P C C C C H C H C H H H F F F F F F -0.255836 1.110455 0.004175 1.103966 0.132171 -0.048582 -0.075865 -0.276250 0.161939 -0.224903 0.161352 -0.114950 0.156783 0.156893 0.156371 -0.360270 -0.373767 -0.337290 -0.338216 -0.361158 -0.377019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 21 Br P Pd P C C C C C C F F F F F F -0.255836 1.110455 0.004175 1.103966 0.132171 0.113357 0.085487 -0.119467 -0.068010 0.041421 -0.360270 -0.373767 -0.337290 -0.338216 -0.361158 -0.377019 0.00000 -0.8385 2.0162 -3.1159 3.8048 -133.1075 -130.9559 -134.6859 -2.2833 2.6112 -10.5559 -0.1911 1.9605 -1.7694 -2.2833 2.6112 -10.5559 -6.1828 -19.1656 45.0755 10.2006 8.3936 9.5958 4.9435 -6.7876 -15.8901 7.3465 -2871.5438 -2858.9814 -1295.3767 4.1554 -1.3946 56.5739 -15.1816 -10.2388 54.3238 -936.7332 -708.7577 -613.6875 -1.5256 12.2343 -13.5454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.3261411999998 AuxInfo=1/1/N:12,8,10,6,7,5;1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);;2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:21BrP4PdP4C3C3C3C3HC3HC3HHHFFFFFF/rB:;s1s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.924143 0.000000 2.564704 2.363972 0.000000 4.510243 3.831828 2.310388 0.000000 2.344637 4.302634 2.163200 3.470291 0.000000 3.148915 4.497783 2.851900 4.291204 1.396839 0.000000 3.180006 5.468298 3.146535 3.658814 1.398164 2.451544 0.000000 4.406534 5.767307 4.079143 5.043871 2.402378 1.404602 2.814511 0.000000 3.206282 3.995158 2.924001 4.709041 2.169487 1.084523 3.432899 2.166843 0.000000 4.415588 6.541916 4.285292 4.529466 2.394871 2.807986 1.396140 2.423883 3.891337 0.000000 3.270852 5.727117 3.393437 3.605141 2.166911 3.431255 1.083794 3.898271 4.325575 2.162794 0.000000 4.919677 6.671364 4.663715 5.149393 2.769598 2.429953 2.433520 1.395469 3.413089 1.403590 3.419485 0.000000 5.210303 6.229675 4.847090 5.868847 3.385873 2.152291 3.900476 1.086152 2.481957 3.412294 4.984173 2.160566 0.000000 5.234660 7.467977 5.153545 5.058869 3.379947 3.894240 2.145253 3.409032 4.977399 1.086275 2.480206 2.164420 4.312469 0.000000 5.977491 7.673447 5.711278 6.028298 3.855150 3.413202 3.413487 2.154941 4.309811 2.160821 4.313086 1.085564 2.491518 2.492018 0.000000 4.022755 1.605387 3.452583 5.164947 5.158370 5.387039 6.353911 6.747077 4.761351 7.527586 6.522963 7.700249 7.190170 8.460702 8.735100 0.000000 5.312593 1.605894 3.503500 4.132754 5.617703 5.906577 6.628375 7.092916 5.484249 7.697933 6.759003 7.902994 7.554462 8.540839 8.873688 2.402506 0.000000 4.895977 1.605505 3.420417 4.862920 4.961397 4.689312 6.248813 5.799341 3.933141 7.105335 6.732270 6.915174 5.983238 8.109454 7.817384 2.410601 2.407575 0.000000 5.817174 4.531774 3.419231 1.609076 4.365529 4.801151 4.546748 5.250888 5.186413 5.032250 4.721571 5.360050 5.886287 5.521737 6.055324 6.061453 4.613811 5.139438 0.000000 5.075449 5.342142 3.463453 1.609815 3.833342 4.845882 3.398070 5.323685 5.539887 4.073592 3.057200 4.994935 6.259931 4.264954 5.754076 6.559721 5.687048 6.407483 2.401827 0.000000 5.439658 4.170892 3.368341 1.607540 4.907689 5.792236 5.080526 6.632814 6.092345 6.033130 4.802637 6.741558 7.442392 6.462956 7.613251 5.336364 3.894548 5.373041 2.407350 2.404484 0.000000 C6H5BrF6P2Pd 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 0 434.3261411999998 AuxInfo=1/1/N:12,8,10,6,7,5;1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);;2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:21BrP4PdP4C3C3C3C3HC3HC3HHHFFFFFF/rB:;s1s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3155099 0.2448403 0.1799560 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= 1370 NPtTot= 189748 NUsed= 199624 NTot= 199656 NSgBfM= 367 367 367 367 367 NAtAll= 21 21. PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 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= 6555 NPrTT= 33776 LenC2= 5897 LenP2D= 19429. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 353 RedAO= T NBF= 353 NBsUse= 353 1.00D-06 NBFU= 353 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= 1370 NPtTot= 189602 NUsed= 199478 NTot= 199510 NSgBfM= 367 367 367 367 367 NAtAll= 21 21. 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) Closed 1 1 1 -4201.47783649176 -4205.22300515852 -3.745168666763 -4199.23379175066 5.989213407860 -4212.22955746376 -12.995765713100 -4212.83155114151 -0.601993677754 -4212.86350316007 -0.031952018559 -4212.99198722980 -0.128484069724 -4212.99873014381 -0.006742914016 -4213.00209330956 -0.003363165744 -4213.00262412212 -0.000530812562 -4213.00264157086 -0.000017448741 -4213.00264720180 -0.000005630940 -4213.00264881924 -0.000001617436 -4213.00264929339 -0.000000474158 -4213.00264929892 -0.000000005528 -4213.00264930072 -0.000000001795 -4213.00264930089 -0.000000000171 -4213.00264930078 0.000000000109 -4213.00264930083 -0.000000000049 -4213.00264930162 -0.000000000788 -4213.00264930160 0.000000000018 -4213.00264930 21 0.6443e-08 2.0212 4.125675829083e+03 -1.428497233016e+04 3.807460076151e+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. 199422 words used for storage of precomputed grid. IEnd= 638437 IEndB= 638437 NGot= 2385510400 MDV= 2385027360 LenX= 2385027360 LenY= 2384888535 Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2385510128. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-06 RMS, and 1.0D-05 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2385510186 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 3.56D-10 1.52D-07 XBig12= 4.62D-01 1.73D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.56D-10 1.52D-07 XBig12= 1.50D-01 7.71D-02. 60 vectors produced by pass 2 Test12= 3.56D-10 1.52D-07 XBig12= 2.45D-03 7.65D-03. 60 vectors produced by pass 3 Test12= 3.56D-10 1.52D-07 XBig12= 2.46D-05 9.28D-04. 60 vectors produced by pass 4 Test12= 3.56D-10 1.52D-07 XBig12= 1.56D-07 6.23D-05. 23 vectors produced by pass 5 Test12= 3.56D-10 1.52D-07 XBig12= 5.96D-10 3.65D-06. 2 vectors produced by pass 6 Test12= 3.56D-10 1.52D-07 XBig12= 4.07D-12 2.46D-07. Inverted reduced A of dimension 325 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 305.373 -18.326 339.009 12.454 -33.835 301.457 -3.29884738e-01 7.93227542e-01 -1.22587924e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 15 46 15 6 6 6 6 1 6 1 6 1 1 1 9 9 9 9 9 9 -0.000652921 -0.003335119 -0.014018886 -0.021222983 -0.001478149 0.001660318 0.000230198 -0.004170292 0.000768999 0.020876749 0.007624847 0.001021582 -0.001707856 0.015924753 0.009608692 0.002024564 -0.001888395 0.000425047 -0.001105111 -0.003130806 0.000622613 0.000388676 -0.001511511 -0.001957798 0.000550998 0.001756688 0.000722059 0.000002212 -0.001566175 -0.001892140 -0.000810944 0.000916887 0.000909294 0.000525267 -0.001273429 0.002598429 -0.000203578 -0.000471160 0.000381863 0.000453287 -0.000309391 0.000358908 0.000044764 0.000166335 0.000639786 -0.002567674 -0.011527133 -0.015010367 0.007986468 0.016550967 -0.003919026 0.004504153 -0.006318529 0.017801188 0.000288520 -0.008512486 0.017315642 0.005359478 -0.008211968 -0.015922706 -0.014964267 0.010764065 -0.002113497 0.021222983 0.007699037 (Enter /opt/G09/g09/l716.exe) Closed 1 1 1 -4213.01571210547 -4213.01571293492 -0.000000829443 -4213.01571294027 -0.000000005359 -4213.01571294059 -0.000000000313 -4213.01571294140 -0.000000000809 -4213.01571294177 -0.000000000369 -4213.01571294176 0.000000000002 -4213.01571294179 -0.000000000029 -4213.01571294 8 0.5255e-08 2.0211 4.125966676265e+03 -1.434705076883e+04 3.838058153254e+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. 199276 words used for storage of precomputed grid. IEnd= 638291 IEndB= 638291 NGot= 2385510400 MDV= 2385027506 LenX= 2385027506 LenY= 2384888681 Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/G09/g09/l716.exe) PT111384.200S 2011-08-30T02:44:02.000+02:00 -482.68050 -77.28951 -77.28629 -61.76352 -56.33299 -56.33039 -56.33005 -24.75390 -24.75323 -24.75318 -24.75063 -24.74981 -24.74973 -10.26407 -10.21423 -10.21137 -10.20973 -10.20959 -10.20430 -8.53222 -6.74258 -6.73932 -6.54643 -6.53730 -6.53610 -4.90637 -4.90625 -4.90308 -4.90292 -4.90027 -4.89718 -3.48636 -2.66620 -2.66408 -2.66305 -2.65580 -2.65577 -2.17276 -2.16621 -2.14854 -1.28659 -1.28276 -1.23858 -1.23793 -1.23489 -1.23388 -0.87814 -0.77690 -0.76825 -0.73563 -0.69618 -0.69300 -0.62599 -0.61166 -0.57313 -0.57280 -0.56980 -0.56916 -0.54641 -0.53969 -0.53095 -0.49786 -0.49770 -0.49459 -0.49453 -0.47227 -0.46962 -0.46151 -0.46136 -0.45795 -0.45754 -0.44812 -0.44489 -0.44188 -0.42633 -0.41439 -0.41198 -0.39582 -0.36909 -0.36612 -0.33293 -0.31983 -0.31164 -0.29995 -0.28605 -0.28117 -0.26752 -0.26147 -0.22420 -0.10776 -0.05798 -0.03643 -0.03160 -0.02798 -0.01649 -0.01142 -0.00719 0.00643 0.01126 0.02184 0.03069 0.03854 0.04388 0.04796 0.05122 0.05610 0.06369 0.06511 0.07012 0.07347 0.07868 0.08073 0.08187 0.08843 0.09348 0.09761 0.09966 0.10838 0.11294 0.11657 0.11992 0.12369 0.12586 0.13482 0.14071 0.14334 0.14877 0.15937 0.16436 0.16688 0.17167 0.18564 0.18846 0.19748 0.19952 0.20509 0.20917 0.21019 0.21852 0.22125 0.22770 0.23321 0.23552 0.24125 0.24349 0.24956 0.25643 0.26136 0.26268 0.26856 0.27220 0.27689 0.28126 0.28340 0.29137 0.29418 0.29711 0.30443 0.31049 0.31211 0.32295 0.32644 0.32768 0.33337 0.33648 0.33760 0.34134 0.34709 0.35351 0.35660 0.35960 0.36773 0.38162 0.38559 0.40552 0.40831 0.41999 0.43836 0.44531 0.45194 0.48194 0.48844 0.50161 0.51376 0.52293 0.52920 0.53429 0.54913 0.55404 0.56118 0.57605 0.57947 0.58424 0.59693 0.60864 0.61327 0.62960 0.63662 0.65974 0.66708 0.67687 0.70139 0.71622 0.72323 0.73882 0.74608 0.75263 0.75456 0.76415 0.78014 0.79025 0.80760 0.81749 0.82260 0.83733 0.85103 0.85432 0.86283 0.88807 0.89448 0.90385 0.91197 0.92761 0.94797 0.95837 0.97026 0.97192 0.98136 0.98441 0.99950 1.01489 1.03264 1.04058 1.04958 1.08714 1.10717 1.13171 1.16370 1.17390 1.19444 1.19870 1.25068 1.26352 1.29642 1.33929 1.35835 1.38616 1.39603 1.41584 1.43277 1.44667 1.49565 1.50713 1.51558 1.53441 1.53968 1.55234 1.55998 1.57225 1.58250 1.59345 1.60148 1.60888 1.63262 1.64081 1.64611 1.65463 1.66204 1.68476 1.70013 1.74027 1.76283 1.76369 1.76612 1.77563 1.79702 1.80026 1.80352 1.81226 1.81594 1.82188 1.82437 1.83142 1.83597 1.84172 1.85593 1.87167 1.87716 1.88335 1.88998 1.89640 1.90884 1.91139 1.93137 1.94409 1.98404 1.99042 2.01962 2.02562 2.03517 2.03600 2.03967 2.04508 2.09398 2.11104 2.11642 2.13477 2.14648 2.18596 2.19189 2.20967 2.24932 2.25738 2.27445 2.27700 2.28030 2.35301 2.37083 2.37957 2.40909 2.44961 2.48948 2.52073 2.52681 2.54204 2.58285 2.58991 2.62834 2.63161 2.68776 2.72494 2.73128 2.75154 2.78537 2.81910 2.84997 2.85402 2.85884 2.86408 2.96344 3.04600 3.16536 3.27003 3.27930 3.31138 3.42594 3.52609 3.88484 8.89826 39.80120 39.97346 40.23818 51.35505 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 Br P Pd P C C C C H C H C H H H F F F F F F -0.285539 1.417090 -0.124460 1.385866 0.034354 0.013073 -0.374830 -0.095662 0.169038 -0.079164 0.159692 -0.162007 0.155863 0.156399 0.153425 -0.413805 -0.430936 -0.408963 -0.409293 -0.437658 -0.422481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 21 Br P Pd P C C C C C C F F F F F F -0.285539 1.417090 -0.124460 1.385866 0.034354 0.182110 -0.215138 0.060201 0.077235 -0.008582 -0.413805 -0.430936 -0.408963 -0.409293 -0.437658 -0.422481 0.00000 1-A. -1.23011564e+00 1.84909809e-01 8.66114594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1266 0.4700 2.2014 3.8527 -127.1042 -144.7976 -128.3618 -1.8266 -5.2714 -4.6241 6.3170 -11.3764 5.0593 -1.8266 -5.2714 -4.6241 -12.4197 -33.3747 -26.4000 27.5680 12.9990 -0.8218 3.8432 -12.2562 -3.1149 9.7270 -3610.4594 -2287.9203 -956.7559 -81.3177 -17.6936 -16.1568 45.5846 13.2547 20.3160 -1050.6591 -740.7612 -536.7968 7.3269 26.8023 15.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4213.0157129 5.255E-9 7.153E-6 0.0301264,-0.3439955,0.3138691,-3.3247638,-2.0998064,-8.205118 C01 [X(C6H5Br1F6P2Pd1)] -0.5237391 0.9465451 -1.0617346 0.000009401 0.000004818 -0.000005886 0.000007623 0.000002196 -0.000009887 0.000008013 0.000005689 0.000004158 0.000001944 -0.000001839 0.000005762 0.000001453 -0.000003111 -0.000001930 -0.000006819 0.000000922 -0.000004405 -0.000000506 -0.000000413 0.000003408 -0.000010836 -0.000001153 -0.000003060 -0.000003918 0.000002574 -0.000009050 -0.000005496 -0.000004514 0.000006592 0.000004366 -0.000002648 0.000007226 -0.000010502 -0.000004355 0.000001580 -0.000014635 -0.000001419 -0.000006592 -0.000005741 -0.000006469 0.000010137 -0.000015169 -0.000006176 0.000003122 0.000012642 0.000012939 -0.000013218 0.000009966 0.000006802 -0.000007463 0.000002668 0.000006526 -0.000011739 0.000000151 -0.000003627 0.000008078 0.000004340 -0.000004280 0.000014213 0.000011055 -0.000002461 0.000008955 434.3261411999998 AuxInfo=1/1/N:12,8,10,6,7,5;1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);;2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:21BrP4PdP4C3C3C3C3HC3HC3HHHFFFFFF/rB:;s1s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2082 MBESORA title EM64L-G09RevA.02 57 C1[X(C6H5BrF6P2Pd)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.3261411999998 AuxInfo=1/1/N:12,8,10,6,7,5;1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);;2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:21BrP4PdP4C3C3C3C3HC3HC3HHHFFFFFF/rB:;s1s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; title Redundant internal coordinates taken from checkpoint file: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 31 106 31 12 12 12 12 1 12 1 12 1 1 1 19 19 19 19 19 19 78.9183361 30.9737634 105.9032000 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 3 1 0 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 1 1 1 -24.5000000 -12.9400000 -237.3600000 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 3 5 3 16 17 18 4 5 19 20 21 6 7 8 9 10 11 12 13 12 14 15 2.5647 2.3446 2.364 1.6054 1.6059 1.6055 2.3104 2.1632 1.6091 1.6098 1.6075 1.3968 1.3982 1.4046 1.0845 1.3961 1.0838 1.3955 1.0862 1.4036 1.0863 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 16 16 17 1 1 2 2 4 3 3 3 19 19 20 1 1 3 3 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 17 18 17 18 18 2 4 4 5 5 19 20 21 20 21 21 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 119.6485 122.7488 117.7405 96.86 97.312 97.1282 105.4625 135.321 110.1152 143.7212 101.6918 120.4149 123.1357 117.4455 96.5187 96.9058 96.7223 112.127 113.9382 104.3984 122.6827 122.593 118.0851 121.417 120.4961 117.9749 121.1133 120.8946 120.4118 119.0099 120.5535 120.7309 119.0517 120.2166 119.9855 120.068 119.9337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 17 17 17 18 18 18 1 1 1 2 2 2 5 5 5 2 2 4 4 1 1 3 3 7 7 1 1 3 3 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 1 4 5 1 4 5 1 4 5 19 20 21 19 20 21 19 20 21 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 15.8794 -136.6188 73.6474 137.8522 -14.646 -164.3798 -101.8188 105.683 -44.0508 146.4891 23.7767 -95.9951 -72.7805 164.5071 44.7353 89.4881 -33.2242 -152.996 36.0462 -178.3191 -115.0525 30.5822 -146.9819 32.5356 139.9385 -40.544 -5.7355 173.7821 145.5616 -35.9307 -134.5986 43.909 4.9402 -176.5521 3.1997 -178.6003 -176.3224 1.8775 -1.6033 178.0827 179.8856 -0.4283 -0.092 178.6054 -178.264 0.4334 -0.727 -179.4262 179.5906 0.8915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-07 2 2 Internal Forces: Max 0.000003447 RMS 0.000000860 saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.03144 0.00060 0.00076 0.00301 0.00557 0.01301 0.01415 0.01713 0.01873 0.01998 0.02029 0.02064 0.02296 0.02424 0.02503 0.02627 0.02726 0.02899 0.02927 0.03830 0.04460 0.05466 0.05570 0.07207 0.07482 0.09647 0.10676 0.11131 0.11638 0.12069 0.12186 0.12231 0.12487 0.12586 0.12974 0.15427 0.18114 0.19226 0.21222 0.22952 0.27162 0.27443 0.27858 0.27987 0.28224 0.34318 0.34920 0.35960 0.36027 0.36326 0.36546 0.36691 0.39409 0.40772 0.44973 0.45742 0.49777 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 R2 R8 A10 D22 D31 1 0.63798 -0.26271 0.23543 0.21876 -0.20919 D25 D32 D26 R1 A8 Angle between quadratic step and forces= 74.63 degrees. 1 2 0.00040769 0.00000013 0.00000012 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002115 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.373456e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 3 5 3 16 17 18 4 5 19 20 21 6 7 8 9 10 11 12 13 12 14 15 2.5647 2.3446 2.364 1.6054 1.6059 1.6055 2.3104 2.1632 1.6091 1.6098 1.6075 1.3968 1.3982 1.4046 1.0845 1.3961 1.0838 1.3955 1.0862 1.4036 1.0863 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 16 16 17 1 1 2 2 4 3 3 3 19 19 20 1 1 3 3 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 17 18 17 18 18 2 4 4 5 5 19 20 21 20 21 21 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 119.6485 122.7488 117.7405 96.86 97.312 97.1282 105.4625 135.321 110.1152 143.7212 101.6918 120.4149 123.1357 117.4455 96.5187 96.9058 96.7223 112.127 113.9382 104.3984 122.6827 122.593 118.0851 121.417 120.4961 117.9749 121.1133 120.8946 120.4118 119.0099 120.5535 120.7309 119.0517 120.2166 119.9855 120.068 119.9337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 17 17 17 18 18 18 1 1 1 2 2 2 5 5 5 2 2 4 4 1 1 3 3 7 7 1 1 3 3 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 1 4 5 1 4 5 1 4 5 19 20 21 19 20 21 19 20 21 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15.8794 -136.6188 73.6474 137.8522 -14.646 -164.3798 -101.8188 105.683 -44.0508 146.4891 23.7767 -95.9951 -72.7805 164.5071 44.7353 89.4881 -33.2242 -152.996 36.0462 -178.3191 -115.0525 30.5822 -146.9819 32.5356 139.9385 -40.544 -5.7355 173.7821 145.5616 -35.9307 -134.5986 43.909 4.9402 -176.5521 3.1997 -178.6003 -176.3224 1.8775 -1.6033 178.0827 179.8856 -0.4283 -0.092 178.6054 -178.264 0.4334 -0.727 -179.4262 179.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.924143 0.000000 2.564704 2.363972 0.000000 4.510243 3.831828 2.310388 0.000000 2.344637 4.302634 2.163200 3.470291 0.000000 3.148915 4.497783 2.851900 4.291204 1.396839 0.000000 3.180006 5.468298 3.146535 3.658814 1.398164 2.451544 0.000000 4.406534 5.767307 4.079143 5.043871 2.402378 1.404602 2.814511 0.000000 3.206282 3.995158 2.924001 4.709041 2.169487 1.084523 3.432899 2.166843 0.000000 4.415588 6.541916 4.285292 4.529466 2.394871 2.807986 1.396140 2.423883 3.891337 0.000000 3.270852 5.727117 3.393437 3.605141 2.166911 3.431255 1.083794 3.898271 4.325575 2.162794 0.000000 4.919677 6.671364 4.663715 5.149393 2.769598 2.429953 2.433520 1.395469 3.413089 1.403590 3.419485 0.000000 5.210303 6.229675 4.847090 5.868847 3.385873 2.152291 3.900476 1.086152 2.481957 3.412294 4.984173 2.160566 0.000000 5.234660 7.467977 5.153545 5.058869 3.379947 3.894240 2.145253 3.409032 4.977399 1.086275 2.480206 2.164420 4.312469 0.000000 5.977491 7.673447 5.711278 6.028298 3.855150 3.413202 3.413487 2.154941 4.309811 2.160821 4.313086 1.085564 2.491518 2.492018 0.000000 4.022755 1.605387 3.452583 5.164947 5.158370 5.387039 6.353911 6.747077 4.761351 7.527586 6.522963 7.700249 7.190170 8.460702 8.735100 0.000000 5.312593 1.605894 3.503500 4.132754 5.617703 5.906577 6.628375 7.092916 5.484249 7.697933 6.759003 7.902994 7.554462 8.540839 8.873688 2.402506 0.000000 4.895977 1.605505 3.420417 4.862920 4.961397 4.689312 6.248813 5.799341 3.933141 7.105335 6.732270 6.915174 5.983238 8.109454 7.817384 2.410601 2.407575 0.000000 5.817174 4.531774 3.419231 1.609076 4.365529 4.801151 4.546748 5.250888 5.186413 5.032250 4.721571 5.360050 5.886287 5.521737 6.055324 6.061453 4.613811 5.139438 0.000000 5.075449 5.342142 3.463453 1.609815 3.833342 4.845882 3.398070 5.323685 5.539887 4.073592 3.057200 4.994935 6.259931 4.264954 5.754076 6.559721 5.687048 6.407483 2.401827 0.000000 5.439658 4.170892 3.368341 1.607540 4.907689 5.792236 5.080526 6.632814 6.092345 6.033130 4.802637 6.741558 7.442392 6.462956 7.613251 5.336364 3.894548 5.373041 2.407350 2.404484 0.000000 C6H5BrF6P2Pd 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 0 434.3261411999998 AuxInfo=1/1/N:12,8,10,6,7,5;1;16,17,18,2;19,20,21,4;3/E:(2,3)(4,5);;2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:21BrP4PdP4C3C3C3C3HC3HC3HHHFFFFFF/rB:;s1s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s2;s2;s4;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3155099 0.2448403 0.1799560 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= 6555 NPrTT= 33776 LenC2= 5897 LenP2D= 19429. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 353 RedAO= T NBF= 353 NBsUse= 353 1.00D-06 NBFU= 353 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= 1370 NPtTot= 189602 NUsed= 199478 NTot= 199510 NSgBfM= 367 367 367 367 367 NAtAll= 21 21. 1 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4213.01571294178 -4213.01571294 1 0.7629e-08 2.0211 4.125966674524e+03 -1.434705076643e+04 3.838058152596e+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. 199276 words used for storage of precomputed grid. IEnd= 638291 IEndB= 638291 NGot= 2385510400 MDV= 2385027506 LenX= 2385027506 LenY= 2384888681 Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2385510128. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2385510186 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 63 vectors produced by pass 0 Test12= 3.56D-14 1.52D-09 XBig12= 3.58D+02 1.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.56D-14 1.52D-09 XBig12= 6.96D+01 1.34D+00. 63 vectors produced by pass 2 Test12= 3.56D-14 1.52D-09 XBig12= 2.87D+00 3.10D-01. 63 vectors produced by pass 3 Test12= 3.56D-14 1.52D-09 XBig12= 2.74D-02 2.68D-02. 63 vectors produced by pass 4 Test12= 3.56D-14 1.52D-09 XBig12= 1.46D-04 1.57D-03. 63 vectors produced by pass 5 Test12= 3.56D-14 1.52D-09 XBig12= 5.62D-07 6.53D-05. 30 vectors produced by pass 6 Test12= 3.56D-14 1.52D-09 XBig12= 1.34D-09 3.56D-06. 8 vectors produced by pass 7 Test12= 3.56D-14 1.52D-09 XBig12= 3.88D-12 3.22D-07. 8 vectors produced by pass 8 Test12= 3.56D-14 1.52D-09 XBig12= 6.01D-13 1.35D-07. 5 vectors produced by pass 9 Test12= 3.56D-14 1.52D-09 XBig12= 7.40D-15 1.53D-08. 2 vectors produced by pass 10 Test12= 3.56D-14 1.52D-09 XBig12= 2.78D-16 2.31D-09. 1 vectors produced by pass 11 Test12= 3.56D-14 1.52D-09 XBig12= 1.36D-16 2.48D-09. Inverted reduced A of dimension 432 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 339.046 -0.313 246.696 -22.795 3.942 236.014 357.437 -8.296 273.903 -19.913 4.918 274.330 (Enter /opt/G09/g09/l716.exe) PT10377.900S 2011-08-30T03:05:43.000+02:00 -482.68050 -77.28951 -77.28629 -61.76352 -56.33299 -56.33039 -56.33005 -24.75390 -24.75323 -24.75318 -24.75063 -24.74981 -24.74973 -10.26407 -10.21423 -10.21137 -10.20973 -10.20959 -10.20430 -8.53222 -6.74258 -6.73932 -6.54643 -6.53730 -6.53610 -4.90637 -4.90625 -4.90308 -4.90292 -4.90027 -4.89718 -3.48636 -2.66620 -2.66408 -2.66305 -2.65580 -2.65577 -2.17276 -2.16621 -2.14854 -1.28659 -1.28276 -1.23858 -1.23793 -1.23489 -1.23388 -0.87814 -0.77690 -0.76825 -0.73563 -0.69618 -0.69300 -0.62599 -0.61166 -0.57313 -0.57280 -0.56980 -0.56916 -0.54641 -0.53969 -0.53095 -0.49786 -0.49770 -0.49459 -0.49453 -0.47227 -0.46962 -0.46151 -0.46136 -0.45795 -0.45754 -0.44812 -0.44489 -0.44188 -0.42633 -0.41439 -0.41198 -0.39582 -0.36909 -0.36612 -0.33293 -0.31983 -0.31164 -0.29995 -0.28605 -0.28117 -0.26752 -0.26147 -0.22420 -0.10776 -0.05798 -0.03643 -0.03160 -0.02798 -0.01649 -0.01142 -0.00719 0.00643 0.01126 0.02184 0.03069 0.03854 0.04388 0.04796 0.05122 0.05610 0.06369 0.06511 0.07012 0.07347 0.07868 0.08073 0.08187 0.08843 0.09348 0.09761 0.09966 0.10838 0.11294 0.11657 0.11992 0.12369 0.12586 0.13482 0.14071 0.14334 0.14877 0.15937 0.16436 0.16688 0.17167 0.18564 0.18846 0.19748 0.19952 0.20509 0.20917 0.21019 0.21852 0.22125 0.22770 0.23321 0.23552 0.24125 0.24349 0.24956 0.25643 0.26136 0.26268 0.26856 0.27220 0.27689 0.28126 0.28340 0.29137 0.29418 0.29711 0.30443 0.31049 0.31211 0.32295 0.32644 0.32768 0.33337 0.33648 0.33760 0.34134 0.34709 0.35351 0.35660 0.35960 0.36773 0.38162 0.38559 0.40552 0.40831 0.41999 0.43836 0.44531 0.45194 0.48194 0.48844 0.50161 0.51376 0.52293 0.52920 0.53429 0.54913 0.55404 0.56118 0.57605 0.57947 0.58424 0.59693 0.60864 0.61327 0.62960 0.63662 0.65974 0.66708 0.67687 0.70139 0.71622 0.72323 0.73882 0.74608 0.75263 0.75456 0.76415 0.78014 0.79025 0.80760 0.81749 0.82260 0.83733 0.85103 0.85432 0.86283 0.88807 0.89448 0.90385 0.91197 0.92761 0.94797 0.95837 0.97026 0.97192 0.98136 0.98441 0.99950 1.01489 1.03264 1.04058 1.04958 1.08714 1.10717 1.13171 1.16370 1.17390 1.19444 1.19870 1.25068 1.26352 1.29642 1.33929 1.35835 1.38616 1.39603 1.41584 1.43277 1.44667 1.49565 1.50713 1.51558 1.53441 1.53968 1.55234 1.55998 1.57225 1.58250 1.59345 1.60148 1.60888 1.63262 1.64081 1.64611 1.65463 1.66204 1.68476 1.70013 1.74027 1.76283 1.76369 1.76612 1.77563 1.79702 1.80026 1.80352 1.81226 1.81594 1.82188 1.82437 1.83142 1.83597 1.84172 1.85593 1.87167 1.87716 1.88335 1.88998 1.89640 1.90884 1.91139 1.93137 1.94409 1.98404 1.99042 2.01962 2.02562 2.03517 2.03600 2.03967 2.04508 2.09398 2.11104 2.11642 2.13477 2.14648 2.18596 2.19189 2.20967 2.24932 2.25738 2.27445 2.27700 2.28030 2.35301 2.37083 2.37957 2.40909 2.44961 2.48948 2.52073 2.52681 2.54204 2.58285 2.58991 2.62834 2.63161 2.68776 2.72494 2.73128 2.75154 2.78537 2.81910 2.84997 2.85402 2.85884 2.86408 2.96344 3.04600 3.16536 3.27003 3.27930 3.31138 3.42594 3.52609 3.88484 8.89826 39.80120 39.97346 40.23818 51.35505 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 Br P Pd P C C C C H C H C H H H F F F F F F -0.285539 1.417090 -0.124460 1.385867 0.034353 0.013072 -0.374830 -0.095662 0.169038 -0.079164 0.159692 -0.162008 0.155863 0.156399 0.153425 -0.413805 -0.430936 -0.408963 -0.409293 -0.437658 -0.422481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 21 Br P Pd P C C C C C C F F F F F F -0.285539 1.417090 -0.124460 1.385867 0.034353 0.182110 -0.215139 0.060202 0.077235 -0.008582 -0.413805 -0.430936 -0.408963 -0.409293 -0.437658 -0.422481 0.00000 1-A. -1.23011455e+00 1.84909505e-01 8.66114711e-01 3.39045943e+02 -3.12861407e-01 2.46695664e+02 -2.27947919e+01 3.94151698e+00 2.36013804e+02 -226.3153 -8.4320 -0.0058 -0.0024 0.0083 11.9223 16.2415 19.7092 22.6440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -226.3007 19.0263 22.3064 24.2641 35.0716 38.4939 52.1974 85.9655 99.0831 115.5379 127.1389 142.5225 150.2728 154.2166 166.4888 192.6220 219.5715 228.4767 321.3921 322.0379 326.5090 329.3112 424.6896 428.1823 436.1813 460.5177 605.8653 623.5178 704.5184 732.8283 774.9533 790.2226 795.8702 801.8053 803.7519 820.0017 825.9929 910.1026 968.1800 982.4019 1004.4133 1008.9354 1047.3576 1093.5790 1176.1217 1190.9938 1321.8957 1337.6324 1460.5059 1482.0673 1584.4670 1610.4321 3193.2700 3199.8596 3213.9816 3222.6805 3229.4972 9.5129 19.0853 18.3513 10.6268 16.4072 17.2790 12.9896 11.0613 4.3637 17.1572 21.4457 24.1411 21.6102 18.5445 13.9823 11.1293 7.3075 12.4057 19.7650 19.9559 19.9897 19.8375 3.7690 3.1245 20.6942 12.2660 6.4042 6.9222 2.4320 1.4102 21.5859 22.0649 22.2539 22.5870 22.7092 15.2380 1.2621 1.3414 6.1594 1.3672 1.4658 4.1841 1.8639 1.6196 1.0892 1.1415 2.2256 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