Gaussian 09 GINC-KIMIK2034 CBGUSER 000244494 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.8943999999999 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,13,12,1,2,3,5,4/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:18BrClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s1s9s10;s4s5;s2s3s12;s7;s8;s9;s10;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23888.inp" -scrdir="/scratch/" chk=000244494.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 12 13 11 13 13 6 12 12 7 8 9 14 10 15 11 16 11 17 13 18 1.9069 1.7583 1.7542 1.4035 1.3831 1.1946 1.395 1.4052 1.3997 1.0937 1.3934 1.0894 1.3966 1.0928 1.4015 1.0924 1.526 1.1226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 4 4 5 2 2 2 3 3 12 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 9 10 10 5 13 13 3 12 18 12 18 18 123.7781 125.3045 111.7075 122.984 118.04 121.6219 120.3376 118.2547 120.1075 121.6378 119.6654 119.4904 120.8442 119.4005 119.8912 120.7083 119.2923 119.0526 121.6551 125.9474 104.9052 129.1417 109.0182 108.5305 109.3485 108.6281 109.9918 111.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 12 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 4 4 4 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 5 13 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 2 3 18 2 3 18 6.1924 -174.5156 -2.5382 178.2595 179.1 -1.1589 -0.1158 179.6252 -179.1306 0.992 0.1805 -179.6968 -0.0415 179.9484 -179.7861 0.2039 -0.0861 179.9896 179.7892 -0.1351 -179.9039 0.1323 0.1063 -179.8575 179.9699 -0.0663 -0.1065 179.8574 -65.6517 175.9451 54.7156 115.181 -3.2222 -124.4517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 90 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 4560 NPrTT= 22216 LenC2= 4078 LenP2D= 13494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.44D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.01429 0.01848 0.02054 0.02076 0.02090 0.02107 0.02112 0.02120 0.02124 0.02140 0.02261 0.04403 0.05101 0.10151 0.13785 0.15517 0.15981 0.16003 0.16014 0.16061 0.18156 0.20573 0.21933 0.22536 0.23371 0.24139 0.24764 0.25001 0.25097 0.26068 0.26695 0.31443 0.31966 0.34227 0.34502 0.34542 0.34911 0.39943 0.41655 0.42447 0.43412 0.45595 0.45851 0.46453 0.47059 0.61134 1.00753 RFO step: Lambda=-2.72774982D-09. 1 2 0.00011336 0.00000001 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.70320 3.53227 3.49415 2.70806 2.64679 2.34504 2.67132 2.66768 2.67197 2.05999 2.66323 2.06647 2.66286 2.06621 2.66832 2.06579 2.89128 2.06874 2.17738 2.18707 1.97309 2.12302 2.06684 2.11669 2.09966 2.08806 2.08503 2.11009 2.09449 2.08549 2.10321 2.07658 2.09836 2.10824 2.08388 2.08192 2.11739 2.21550 1.85530 2.21233 1.94083 1.89163 1.86063 1.92718 1.88415 1.95895 0.02967 -3.11434 -0.03977 3.09070 3.13973 -0.00185 0.00075 -3.14083 -3.13973 0.00393 -0.00045 -3.13998 -0.00072 3.14137 3.14085 -0.00023 0.00013 -3.14070 3.13962 -0.00121 -3.14157 0.00043 -0.00049 3.14151 -3.14131 -0.00012 -0.00049 3.14070 -1.81239 2.34097 0.23781 1.31810 -0.81172 -2.91488 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00004 0.00000 -0.00001 0.00009 0.00009 -0.00010 -0.00013 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00018 0.00015 0.00016 0.00016 0.00013 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00013 0.00004 -0.00010 -0.00002 -0.00005 -0.00006 0.00005 0.00004 0.00009 0.00004 0.00000 -0.00005 -0.00006 -0.00001 -0.00005 0.00000 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00005 -0.00007 -0.00004 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00006 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00004 0.00000 -0.00005 0.00022 0.00012 -0.00020 -0.00015 -0.00005 -0.00005 0.00005 0.00005 0.00009 0.00004 -0.00001 -0.00005 -0.00006 -0.00001 -0.00006 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00003 0.00013 0.00011 0.00011 0.00018 0.00016 0.00016 3.70319 3.53225 3.49409 2.70809 2.64674 2.34505 2.67132 2.66768 2.67196 2.05999 2.66324 2.06647 2.66287 2.06621 2.66832 2.06580 2.89134 2.06874 2.17740 2.18705 1.97310 2.12303 2.06683 2.11668 2.09968 2.08804 2.08504 2.11010 2.09449 2.08549 2.10320 2.07659 2.09836 2.10823 2.08388 2.08192 2.11739 2.21552 1.85534 2.21227 1.94085 1.89159 1.86066 1.92722 1.88415 1.95891 0.02989 -3.11422 -0.03997 3.09055 3.13968 -0.00190 0.00080 -3.14078 -3.13964 0.00397 -0.00046 -3.14003 -0.00078 3.14136 3.14080 -0.00024 0.00009 -3.14073 3.13963 -0.00120 -3.14155 0.00044 -0.00051 3.14148 -3.14128 -0.00008 -0.00047 3.14073 -1.81226 2.34108 0.23792 1.31829 -0.81156 -2.91472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000454 0.000113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.451459e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 12 13 11 13 13 6 12 12 7 8 9 14 10 15 11 16 11 17 13 18 1.9597 1.8692 1.849 1.433 1.4006 1.2409 1.4136 1.4117 1.4139 1.0901 1.4093 1.0935 1.4091 1.0934 1.412 1.0932 1.53 1.0947 -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 6 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 4 4 5 2 2 2 3 3 12 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 9 10 10 5 13 13 3 12 18 12 18 18 124.7545 125.3102 113.0499 121.6398 118.421 121.2774 120.3016 119.6369 119.4635 120.8994 120.0055 119.4895 120.505 118.979 120.2274 120.7935 119.3974 119.285 121.3177 126.9388 106.3009 126.7569 111.2016 108.3823 106.6064 110.4191 107.9536 112.2398 -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 12 12 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 4 4 4 5 5 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 5 13 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 2 3 18 2 3 1.7001 -178.4384 -2.2786 177.0839 179.8931 -0.1061 0.0429 -179.9563 -179.8932 0.2255 -0.026 -179.9074 -0.0415 179.9874 179.9577 -0.0134 0.0073 -179.9487 179.8869 -0.0691 -179.9988 0.0244 -0.028 179.9951 -179.9837 -0.0068 -0.0279 179.949 -103.8422 134.128 13.6257 75.5218 -46.508 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.8943999999999 AuxInfo=1/0/N:9,10,7,8,11,6,13,12,1,2,3,5,4/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:18BrClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s1s9s10;s4s5;s2s3s12;s7;s8;s9;s10;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.660791 0.000000 9.662668 2.859943 0.000000 6.049151 2.947026 3.866034 0.000000 6.979276 3.607130 2.934978 2.297813 0.000000 4.653593 4.197190 5.111547 1.403463 2.872019 0.000000 4.174246 5.152759 5.566769 2.485720 2.807677 1.395029 0.000000 4.167621 4.779714 6.188576 2.324498 4.238166 1.405233 2.460737 0.000000 2.862251 6.409122 6.965628 3.724314 4.167807 2.396025 1.399667 2.818582 0.000000 2.862844 6.111947 7.464458 3.617219 5.230117 2.402135 2.824918 1.393439 2.443144 0.000000 1.906872 6.800750 7.783143 4.143377 5.185818 2.746722 2.417522 2.413136 1.396572 1.401486 0.000000 7.004381 2.669432 2.667592 1.383139 1.194565 2.457905 2.981260 3.641766 4.373100 4.841510 5.118159 0.000000 8.325185 1.758332 1.754214 2.308144 2.461097 3.675218 4.450698 4.575544 5.820395 5.912001 6.419154 1.525989 0.000000 5.030419 5.157711 5.065931 2.787879 2.148052 2.177686 1.093728 3.453173 2.168354 3.918635 3.412011 2.741858 4.265958 0.000000 5.035642 4.446797 6.180610 2.497191 4.710193 2.167352 3.437103 1.089431 3.907651 2.172813 3.413791 3.875014 4.460604 4.339224 0.000000 2.979335 7.243035 7.538400 4.631871 4.632516 3.389558 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0.03488 0.00286 0.00179 0.01157 -0.00880 -0.04886 0.01046 -0.00164 -0.00465 0.00190 0.00092 -0.17557 0.00787 -0.03375 -0.28684 -0.00004 0.13193 -0.22255 0.06525 0.23812 -0.25190 -0.35030 0.34204 0.58917 0.31138 0.32365 1.17703 -0.19009 -0.43881 0.27699 -0.20664 0.13173 -1.05578 0.46156 -0.17603 0.28683 0.12951 0.70853 -0.38426 0.38374 2.27757 0.32299 -0.24386 -0.13409 -0.51692 1.68875 0.42914 -0.36941 -0.35940 -0.66216 0.60325 0.41954 0.07808 -0.13301 -1.15430 0.13946 -0.83206 2.12105 1.34496 -0.31434 -1.63148 0.43211 -1.02174 -0.60149 -0.09418 -0.11478 0.39766 1.15765 0.39010 -1.08628 0.01507 -0.23617 0.24361 0.07456 0.29007 -0.59333 -1.24138 -1.00570 0.84138 1.62086 -0.08033 0.92266 2.89066 -1.61812 -0.52278 -1.66803 2.66785 0.17271 -0.48594 -0.03264 0.02293 -0.00494 0.01470 0.03018 0.00096 -0.85551 -0.03680 -0.00877 -0.07357 -0.05065 0.11218 0.01701 -0.11062 -0.03911 -0.00278 0.07044 -0.02826 -0.03717 -0.01521 -0.00475 -0.00001 -0.00001 0.00003 0.00002 -0.00027 0.00006 -0.00007 -0.00004 -0.00005 -0.00008 -0.00009 -0.00002 -0.00027 -0.00036 0.00001 -0.00002 -0.00001 -0.00017 0.00010 -0.00014 0.00483 0.00145 0.04914 0.00213 0.00049 0.00376 0.01645 0.02069 0.06773 -0.06171 -0.06772 0.08112 0.16611 0.05494 0.00209 -0.01927 -0.02568 -0.12381 -0.05732 -0.01160 0.01698 -0.03952 0.00436 -0.01434 0.01426 0.01712 -0.04631 -0.06129 -0.08531 -0.04110 0.06602 0.02339 -0.06235 0.01323 0.01643 -0.05751 0.00149 -0.00610 -0.00243 -0.05389 -0.06843 0.00010 -0.00643 0.00637 -0.01379 0.03254 0.06577 0.08571 -0.03622 0.04809 0.00070 -0.02850 0.00540 -0.02009 0.00895 0.00420 -0.05334 0.02053 -0.06255 0.01317 -0.01064 -0.09913 0.04736 -0.01195 0.04258 0.12661 -0.04428 0.01201 0.01776 -0.02859 -0.03827 0.00912 0.02883 -0.03275 -0.01899 -0.03386 0.06904 -0.11995 -0.10869 -0.02262 0.07236 0.00170 0.06532 0.03454 0.12563 -0.00296 0.04419 0.12117 -0.01520 -0.03183 0.07172 0.05440 0.01428 -0.11207 0.00739 0.10205 -0.05002 0.11146 0.32737 0.24679 0.01593 0.19600 0.00142 -0.08961 0.03809 -0.29379 -0.00732 -0.02845 1.16490 -0.43667 -0.47884 -0.25159 0.31945 0.07098 -0.00601 -0.01879 -0.01883 -0.00031 -0.01768 -0.01865 0.00648 0.00545 0.02540 0.03066 0.00875 0.00703 0.01252 0.00059 -0.00278 0.00052 0.00032 0.00268 0.00087 -0.00135 -0.00066 0.00659 0.00179 0.00003 0.00006 0.00020 0.00000 0.00116 0.00350 0.00078 0.00036 0.00031 0.00041 0.00046 0.00018 0.00091 0.00156 0.00041 0.00023 -0.00014 0.00245 -0.00185 0.00132 -0.01352 0.00508 -0.02786 -0.00926 -0.00051 0.00286 -0.00046 0.00048 0.00121 -0.01295 -0.01218 0.02895 0.03372 0.03568 0.01104 -0.00534 0.00480 -0.03688 -0.01437 -0.01716 0.01797 -0.02962 0.01210 -0.01244 0.03858 0.03597 -0.08482 -0.13065 -0.15436 -0.04944 0.10129 0.03890 -0.10335 0.01404 0.00915 -0.17626 -0.01341 -0.05515 -0.01929 -0.27964 -0.45547 -0.00261 -0.07449 -0.04020 0.09897 0.45451 1.03033 0.94085 -0.63657 0.79677 0.19273 -0.71057 0.19335 -0.35993 0.39012 0.08672 -0.44080 0.16797 -0.57432 0.17111 -0.09643 -1.14461 0.78348 -0.15472 0.91398 1.16597 -0.02345 -0.22414 0.26671 -0.08833 -0.18936 0.34014 0.28555 0.06008 0.15728 -0.75801 0.40240 0.11022 -0.38726 -0.10917 -0.14642 0.04870 0.19812 -0.35527 0.27708 -0.49259 0.06983 0.28153 0.32735 -0.00716 0.11951 0.88554 -0.65450 0.65223 0.05087 0.28986 0.10174 0.06478 -1.03442 -1.39204 -0.47838 -1.05168 0.37405 0.22314 -0.30993 1.14726 0.27977 -0.31578 -2.58306 0.45642 0.24141 0.11555 -0.26653 -0.09760 -0.02989 0.04564 0.18303 -0.02240 0.16091 0.17310 0.10055 0.05325 -0.12250 -0.11742 -0.04961 -0.05311 -0.12080 0.01191 -0.13184 0.00700 -0.01047 -0.00041 -0.00329 0.00202 -0.00125 -0.02427 -0.01057 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21314 0.79082 0.93794 1.37830 1.35509 0.16027 0.53078 0.54544 0.00688 0.02714 0.01900 0.74385 1.22401 0.97423 1.01150 1.09192 0.90813 1.80294 1.79592 1.78937 0.22714 0.22763 0.22810 0.92783 0.83936 0.75756 0.94427 0.76805 0.62042 0.74384 1.22401 0.97428 1.01124 1.09234 0.90532 1.79190 1.79309 1.80329 0.22796 0.22774 0.22696 0.78861 0.80500 0.93395 0.70119 0.69169 0.93519 1.13227 0.85937 0.94541 0.87912 1.01524 1.21102 1.24020 0.16295 0.34883 0.46343 1.13247 0.85916 0.97981 0.83092 1.30956 1.09553 1.00356 0.39511 0.19011 0.34635 1.17441 0.81402 0.77616 0.28293 0.73279 0.97685 0.84571 -0.06148 -0.12150 0.20274 1.17432 0.81410 0.75286 0.52918 0.93000 0.94163 0.77346 0.01465 0.13848 0.23575 1.17434 0.81407 0.75410 0.54452 0.92662 0.93348 0.77512 0.07061 0.16336 0.23129 1.17437 0.81404 0.75500 0.52767 0.92003 0.93783 0.76783 -0.03233 0.07949 0.21478 1.17437 0.81409 0.75662 0.50158 0.92472 0.93297 0.76920 -0.02010 0.07098 0.21424 1.17445 0.81401 0.74775 0.66206 0.78309 0.95249 0.82736 -0.04517 0.06424 0.27209 1.17451 0.81402 0.80381 0.16227 0.87471 0.85475 0.75923 -0.02367 0.07494 0.14558 1.17434 0.81389 0.71300 0.96916 0.84891 0.86002 0.90537 0.12938 0.16311 0.23176 0.50353 0.18970 0.51137 0.21594 0.51197 0.23153 0.51259 0.22984 0.49238 0.16265 0.4188 -1.5994 1.2087 2.0481 -106.2351 -94.7764 -98.0738 3.5141 -3.5145 -1.2386 -6.5400 4.9187 1.6213 3.5141 -3.5145 -1.2386 25.8457 -30.1340 4.5638 30.3333 -14.7841 10.8004 -5.1899 -7.2732 1.3550 2.2992 -6493.4221 -646.0669 -213.7217 135.3887 -14.2873 134.5975 -55.8570 22.0932 -51.5826 -1152.3095 -1107.9232 -151.1571 -31.2535 8.7216 51.0729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.8943999999999 AuxInfo=1/0/N:9,10,7,8,11,6,13,12,1,2,3,5,4/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:18BrClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s1s9s10;s4s5;s2s3s12;s7;s8;s9;s10;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.319126 0.000000 9.748166 3.068006 0.000000 6.177425 3.522465 3.827477 0.000000 7.158345 3.382975 3.183191 2.364472 0.000000 4.751166 4.762859 5.113051 1.433043 2.969415 0.000000 4.250901 5.448354 5.671131 2.528569 2.907584 1.413602 0.000000 4.240163 5.632930 6.125784 2.372883 4.347018 1.411676 2.466727 0.000000 2.921781 6.780248 7.062100 3.784009 4.279976 2.429015 1.413944 2.827406 0.000000 2.922509 6.929967 7.431509 3.687406 5.363026 2.438575 2.850214 1.409322 2.459238 0.000000 1.959651 7.410497 7.819849 4.218621 5.318355 2.791518 2.444918 2.430686 1.409125 1.412017 0.000000 7.152808 2.763794 2.780967 1.400622 1.240942 2.510727 3.048741 3.708345 4.455536 4.932135 5.214871 0.000000 8.487824 1.869199 1.849024 2.346404 2.480565 3.742027 4.525748 4.668326 5.911449 6.022477 6.529555 1.529998 0.000000 5.099252 5.194231 5.258051 2.817912 2.233278 2.187847 1.090100 3.456995 2.177826 3.940313 3.434158 2.801551 4.330231 0.000000 5.105351 5.498932 6.061210 2.537251 4.816624 2.169619 3.447979 1.093530 3.920723 2.182853 3.431227 3.936019 4.556515 4.349041 0.000000 3.024485 7.470688 7.680237 4.688892 4.734585 3.421755 2.171825 3.920793 1.093393 3.448915 2.178377 5.150653 6.660128 2.502216 5.014113 0.000000 3.029750 7.706887 8.271387 4.548165 6.393251 3.432073 3.943382 2.175413 3.450222 1.093171 2.183865 5.866745 6.830986 5.033480 2.521233 4.352674 0.000000 8.495702 2.421149 2.421819 2.376972 3.346368 3.795623 4.846841 4.419119 6.151959 5.823532 6.547846 2.192530 1.094727 4.879943 4.065567 7.017949 6.500070 0.000000 1.6259830 0.1259529 0.1239202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 4560 NPrTT= 22216 LenC2= 4045 LenP2D= 13309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 8.03D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1390.80949798449 -1390.73106656680 0.078431417695 -1390.92009457659 -0.189028009785 -1390.94910693802 -0.029012361430 -1391.01312174100 -0.064014802987 -1391.01478579371 -0.001664052703 -1391.01511276249 -0.000326968783 -1391.01515383546 -0.000041072971 -1391.01515926551 -0.000005430046 -1391.01515940872 -0.000000143214 -1391.01515945907 -0.000000050346 -1391.01515946207 -0.000000003003 -1391.01515946255 -0.000000000487 -1391.01515946261 -0.000000000051 -1391.01515946258 0.000000000021 -1391.01515946 15 1.378296844569e+03 -5.082922854123e+03 1.412532242167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989900. IVT= 94417 IEndB= 94417 NGot= 939524096 MDV= 862506274 LenX= 862506274 LenY= 862481184 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.64758083e-01 -6.29269414e-01 4.75537439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.020379658 0.000643449 -0.001567327 -0.004891070 -0.036991241 -0.037148495 -0.035215085 0.031677285 0.010268188 -0.005128577 -0.007252228 0.003673332 0.006082241 0.071944104 -0.009205109 -0.002365926 -0.011365123 0.000744041 -0.003270094 0.014427653 -0.000333941 -0.000478805 0.001004737 0.000082696 0.004537361 0.008134425 -0.000725084 0.006395435 -0.010969534 -0.000085440 -0.002301214 -0.000063352 0.000175824 -0.005515779 -0.063860587 0.012699067 0.016982314 -0.001028181 0.034078479 0.002478339 -0.002972040 -0.000041886 -0.001742034 -0.001346958 0.000238849 0.000799425 0.000079823 -0.000053696 0.001212393 -0.000263347 -0.000114786 0.002041418 0.008201117 -0.012684711 0.071944104 0.018009256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1391.03396664765 -1391.03399595935 -0.000029311703 -1391.03399614139 -0.000000182040 -1391.03399612112 0.000000020276 -1391.03399617659 -0.000000055475 -1391.03399617848 -0.000000001885 -1391.03399617856 -0.000000000081 -1391.03399617859 -0.000000000033 -1391.03399618 8 1.377434410792e+03 -5.025555258403e+03 1.384360287737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989900. IVT= 94417 IEndB= 94417 NGot= 939524096 MDV= 862506274 LenX= 862506274 LenY= 862481184 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729440 -100.729011 -18.859550 -18.805837 -10.079752 -10.046288 -10.005520 -9.983144 -9.945552 -9.944389 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0.731180 0.759616 0.789465 0.832513 0.868104 0.892471 0.904734 0.922271 0.934612 0.960953 0.987876 1.004685 1.019028 1.065726 1.148566 1.219937 1.233661 1.326586 1.412988 1.633012 1.669743 5.847901 5.862674 5.870155 5.875087 5.883403 5.893363 7.430767 8.590511 8.662074 22.241788 22.323812 22.475363 22.512733 22.535021 22.585871 22.654693 22.736333 41.470162 41.486597 217.463530 217.535316 137.017025 137.017042 29.114858 29.116474 15.957490 15.957989 15.957415 15.957425 15.955096 15.954453 15.954928 15.954455 21.398412 21.398575 20.478599 20.478827 20.497742 20.497906 20.498988 20.498927 2.516713 2.814030 2.284270 1.483925 1.470912 2.730267 1.652913 1.669665 2.057763 1.795657 1.732907 1.531549 1.474447 1.548650 1.670756 1.503452 1.919693 1.537168 1.712250 1.320418 1.977895 1.344234 1.874813 1.441467 1.702129 1.712753 2.361533 2.359490 2.409671 1.531785 2.273623 1.037715 2.164031 1.149676 1.286361 2.385174 2.825891 1.399671 1.766428 1.448629 2.519464 0.305178 2.506137 0.375316 0.384619 1.637790 1.671631 1.751345 2.002489 1.311189 1.374005 1.451094 1.398921 1.049260 1.500932 1.833439 1.332878 1.607912 1.452605 1.334706 1.318753 2.283927 1.382287 1.318380 1.623386 1.664634 1.701738 1.397476 1.446849 1.848968 1.954782 1.468090 1.533933 1.878012 2.326522 1.610481 2.069399 2.132032 1.193695 1.369859 3.505992 2.002479 2.965983 2.924190 3.184268 2.797747 2.638299 2.638151 1.965156 2.940459 2.807738 2.737261 3.068287 2.960576 2.230134 2.954005 2.284101 2.822819 2.852929 2.782516 2.880150 2.998635 3.225411 2.896061 3.318188 3.006715 3.407449 3.046580 2.825062 2.571224 2.972889 2.758285 2.861054 2.989060 4.998587 5.385767 16.523295 16.513849 16.555550 16.516011 16.517638 16.580732 3.381481 34.728397 34.762897 57.402113 57.407949 57.400934 57.382751 57.407580 57.390410 57.395787 57.381963 105.849120 105.842295 561.679387 561.757371 1.377434410792D+03 PT1352.600S 2018-01-24T11:20:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl Cl O O C C C C C 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0.45000 0.46277 0.46874 0.51478 0.56481 0.57153 0.57918 0.58375 0.58694 0.61941 0.62996 0.66690 0.68120 0.68394 0.69593 0.69976 0.72580 0.73118 0.75962 0.78947 0.83251 0.86810 0.89247 0.90473 0.92227 0.93461 0.96095 0.98788 1.00468 1.01903 1.06573 1.14857 1.21994 1.23366 1.32659 1.41299 1.63301 1.66974 5.84790 5.86267 5.87016 5.87509 5.88340 5.89336 7.43077 8.59051 8.66207 22.24179 22.32381 22.47536 22.51273 22.53502 22.58587 22.65469 22.73633 41.47016 41.48660 217.46353 217.53532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72944 -100.72901 -18.85955 -18.80584 -10.07975 -10.04629 -10.00552 -9.98314 -9.94555 -9.94439 -9.94376 -9.94100 -9.20801 -9.20746 -7.03463 -7.03408 -7.02006 -7.01950 -7.01911 -7.01869 -1.05792 -0.98758 -0.84347 -0.82350 -0.77125 -0.76916 -0.71895 -0.71438 -0.66239 -0.60526 -0.58334 -0.54318 -0.50660 -0.47045 -0.45916 -0.45775 -0.43439 -0.43239 -0.41849 -0.41240 -0.40838 -0.37089 -0.36949 -0.35206 -0.34098 -0.33719 -0.30555 -0.29301 -0.28734 -0.28464 -0.28259 -0.26864 -0.26622 -0.26258 -0.23229 -0.11826 -0.07938 -0.07285 -0.06040 -0.06001 -0.00320 0.03583 0.03954 0.04337 0.05060 0.07238 0.08254 0.09450 0.11812 0.12715 0.14388 0.15075 0.15794 0.18832 0.20490 0.22258 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-0.73469 -0.98293 -0.25453 -1.51563 -0.44262 -0.05784 -0.96430 0.99743 -0.91496 0.31414 1.99010 0.30340 1.55722 -0.54681 -0.53851 0.13623 0.08410 -0.17358 0.25617 -0.04259 -0.03630 -0.17493 0.01920 -0.01158 -0.12943 -0.08708 -0.01958 -0.06228 -0.09064 0.02294 -0.16923 -0.02123 -0.00349 -0.00177 0.00497 -0.01025 0.02829 -0.01710 -0.00317 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21478 0.78577 0.92581 1.37545 1.35640 0.16994 0.53767 0.55131 0.00677 0.02677 0.01969 0.74387 1.22398 0.97465 1.01158 1.09438 0.91786 1.79907 1.80330 1.78417 0.22777 0.22730 0.22906 0.87447 0.93027 0.68394 0.89357 0.95525 0.57197 0.74387 1.22398 0.97459 1.01159 1.09444 0.91601 1.79472 1.79768 1.79427 0.22805 0.22768 0.22808 0.81992 0.85950 0.81453 0.80289 0.83125 0.77012 1.13234 0.85933 0.94916 0.88798 1.00264 1.20234 1.23204 0.18760 0.36283 0.46549 1.13256 0.85910 0.98325 0.85201 1.30918 1.05578 1.00440 0.41436 0.20662 0.35200 1.17446 0.81405 0.77450 0.31325 0.71681 0.96448 0.84701 -0.06572 -0.11091 0.19726 1.17436 0.81410 0.75479 0.53825 0.92302 0.93242 0.76963 0.02385 0.13342 0.23179 1.17436 0.81409 0.75363 0.55386 0.91787 0.92681 0.77765 0.06833 0.15827 0.23422 1.17439 0.81407 0.75595 0.53648 0.91103 0.93101 0.76993 -0.04329 0.08967 0.21714 1.17440 0.81412 0.75714 0.51499 0.91605 0.92575 0.77128 -0.01615 0.07688 0.21176 1.17453 0.81402 0.74892 0.66839 0.76256 0.94069 0.82090 -0.01530 0.05673 0.26069 1.17461 0.81407 0.80627 0.18532 0.85223 0.83863 0.75340 -0.02738 0.04526 0.16282 1.17457 0.81389 0.72075 0.97577 0.81242 0.94517 0.75539 0.12942 0.25448 0.12488 0.50470 0.18704 0.50985 0.22349 0.51089 0.23172 0.51126 0.22929 0.50328 0.14085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl Cl O O C C C C C C C C H H H H H 0.029644 0.053549 0.066829 -0.281739 -0.169264 0.374789 -0.295649 -0.379096 -0.156382 -0.146213 -0.232136 0.394762 -0.706730 0.308263 0.266662 0.257394 0.259445 0.355871 0.00000 4.13073992e-01 -8.89107370e-01 3.09605246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0499 -2.2599 0.7869 2.6132 -107.9498 -94.1275 -99.8873 5.1972 -1.9172 -2.1819 -7.2949 6.5273 0.7676 5.1972 -1.9172 -2.1819 46.9628 -50.9736 -19.6049 32.2429 -27.2570 -0.6535 2.5174 -11.7401 -2.0576 -3.1591 -6948.6811 -520.4804 -415.9923 197.5145 37.2298 187.4080 -44.1287 70.4606 -25.4276 -1199.7361 -1216.3331 -162.9646 -20.9186 12.9476 54.9671 0 -1391.0339962 8.964E-9 1.12E-5 -5.4236155,4.8529233,0.5706921,3.8639656,-1.4253787,-1.6221601 C01 [X(C8H5Br1Cl2O2)] 0.413074 -0.8891074 0.3096052 @ -0.000001036 0.000013700 -0.000003400 0.000003436 -0.000015090 0.000007745 0.000003545 -0.000016322 -0.000003695 -0.000023043 0.000015692 0.000008938 -0.000010857 0.000007076 -0.000002687 0.000017329 -0.000004187 -0.000007394 -0.000000708 0.000006001 -0.000000686 -0.000000335 0.000001470 0.000001464 -0.000008566 0.000007450 -0.000006136 0.000002920 0.000010618 0.000002231 0.000005402 0.000004908 -0.000001043 0.000032992 -0.000037957 -0.000004805 -0.000031302 -0.000003385 0.000003580 -0.000007376 -0.000000589 -0.000004277 0.000007863 0.000002766 0.000005786 -0.000005632 0.000006859 -0.000006598 0.000007823 0.000009176 0.000004365 0.000007544 -0.000008186 0.000006611 278.8943999999999 AuxInfo=1/0/N:9,10,7,8,11,6,13,12,1,2,3,5,4/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:18BrClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s1s9s10;s4s5;s2s3s12;s7;s8;s9;s10;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244494 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5BrCl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.8943999999999 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,13,12,1,2,3,5,4/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:18BrClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s1s9s10;s4s5;s2s3s12;s7;s8;s9;s10;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24550.inp" -scrdir="/scratch/" chk=000244494-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000035 0.129557 0.038749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.911664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.7265072463 157 351 157 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.8943999999999 AuxInfo=1/0/N:9,10,7,8,11,6,13,12,1,2,3,5,4/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:18BrClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s1s9s10;s4s5;s2s3s12;s7;s8;s9;s10;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.319126 0.000000 9.748166 3.068006 0.000000 6.177425 3.522465 3.827478 0.000000 7.158345 3.382975 3.183192 2.364473 0.000000 4.751167 4.762859 5.113051 1.433043 2.969415 0.000000 4.250901 5.448355 5.671132 2.528570 2.907584 1.413603 0.000000 4.240163 5.632932 6.125785 2.372884 4.347019 1.411677 2.466728 0.000000 2.921780 6.780248 7.062101 3.784010 4.279976 2.429015 1.413944 2.827407 0.000000 2.922509 6.929967 7.431509 3.687406 5.363026 2.438575 2.850214 1.409321 2.459238 0.000000 1.959652 7.410497 7.819848 4.218621 5.318354 2.791518 2.444918 2.430686 1.409124 1.412017 0.000000 7.152808 2.763794 2.780967 1.400622 1.240943 2.510727 3.048742 3.708346 4.455536 4.932134 5.214870 0.000000 8.487824 1.869199 1.849024 2.346404 2.480566 3.742027 4.525748 4.668327 5.911450 6.022477 6.529555 1.529998 0.000000 5.099252 5.194231 5.258051 2.817912 2.233278 2.187847 1.090100 3.456996 2.177827 3.940313 3.434158 2.801551 4.330232 0.000000 5.105350 5.498933 6.061210 2.537251 4.816625 2.169619 3.447979 1.093530 3.920722 2.182852 3.431226 3.936020 4.556516 4.349041 0.000000 3.024485 7.470689 7.680238 4.688893 4.734585 3.421756 2.171825 3.920794 1.093393 3.448916 2.178378 5.150654 6.660128 2.502217 5.014113 0.000000 3.029750 7.706888 8.271388 4.548166 6.393252 3.432074 3.943382 2.175413 3.450222 1.093172 2.183866 5.866746 6.830987 5.033481 2.521233 4.352674 0.000000 8.495702 2.421149 2.421819 2.376971 3.346368 3.795622 4.846842 4.419119 6.151959 5.823532 6.547845 2.192530 1.094727 4.879943 4.065568 7.017949 6.500070 0.000000 C8H5BrCl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.8943999999999 AuxInfo=1/0/N:9,10,7,8,11,6,13,12,1,2,3,5,4/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:18BrClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;s4;s6;s6;s7;s8;s1s9s10;s4s5;s2s3s12;s7;s8;s9;s10;s13;/rC:;;;;;;;;;;;;;;;;;; 1.6259826 0.1259528 0.1239202 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= 4560 NPrTT= 22216 LenC2= 4045 LenP2D= 13309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 8.03D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1390.82548308480 -1390.65870081900 0.166782265801 -1390.89883518716 -0.240134368161 -1390.96758608028 -0.068750893117 -1391.02914644112 -0.061560360836 -1391.03327388422 -0.004127443106 -1391.03391080843 -0.000636924209 -1391.03398749947 -0.000076691035 -1391.03399585073 -0.000008351269 -1391.03399646853 -0.000000617794 -1391.03399660827 -0.000000139737 -1391.03399661243 -0.000000004169 -1391.03399661348 -0.000000001050 -1391.03399661354 -0.000000000054 -1391.03399661355 -0.000000000014 -1391.03399661 15 1.377434264809e+03 -5.025554817163e+03 1.384360048493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990152. IVT= 94669 IEndB= 94669 NGot= 939524096 MDV= 862506022 LenX= 862506022 LenY= 862480932 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523755 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78901235. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.84D-15 1.75D-09 XBig12= 4.22D+02 1.32D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.84D-15 1.75D-09 XBig12= 8.28D+01 2.57D+00. 54 vectors produced by pass 2 Test12= 9.84D-15 1.75D-09 XBig12= 8.57D-01 1.84D-01. 54 vectors produced by pass 3 Test12= 9.84D-15 1.75D-09 XBig12= 1.67D-03 6.96D-03. 51 vectors produced by pass 4 Test12= 9.84D-15 1.75D-09 XBig12= 8.51D-07 1.06D-04. 11 vectors produced by pass 5 Test12= 9.84D-15 1.75D-09 XBig12= 1.11D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 9.84D-15 1.75D-09 XBig12= 1.99D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 281 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.201 5.647 98.666 -0.341 -11.665 79.665 347.724 18.417 207.504 -3.750 -42.783 151.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT661.700S 2018-01-24T11:23:01.000+01:00 -100.72944 -100.72903 -18.85955 -18.80585 -10.07976 -10.04629 -10.00552 -9.98315 -9.94555 -9.94439 -9.94376 -9.94099 -9.20800 -9.20747 -7.03463 -7.03410 -7.02006 -7.01951 -7.01911 -7.01871 -1.05792 -0.98759 -0.84348 -0.82350 -0.77125 -0.76916 -0.71895 -0.71438 -0.66239 -0.60526 -0.58334 -0.54318 -0.50660 -0.47045 -0.45917 -0.45775 -0.43440 -0.43239 -0.41849 -0.41240 -0.40839 -0.37090 -0.36949 -0.35206 -0.34098 -0.33719 -0.30555 -0.29302 -0.28735 -0.28464 -0.28259 -0.26865 -0.26623 -0.26257 -0.23229 -0.11826 -0.07938 -0.07284 -0.06040 -0.06000 -0.00321 0.03585 0.03953 0.04345 0.05066 0.07239 0.08253 0.09450 0.11813 0.12715 0.14387 0.15070 0.15792 0.18835 0.20490 0.22259 0.23380 0.24068 0.26660 0.27523 0.28727 0.29959 0.30585 0.31267 0.32359 0.32725 0.33383 0.34872 0.35379 0.36074 0.37868 0.38019 0.38983 0.39725 0.40306 0.41107 0.42808 0.44251 0.45000 0.46276 0.46874 0.51479 0.56479 0.57152 0.57917 0.58373 0.58691 0.61940 0.62996 0.66691 0.68120 0.68395 0.69592 0.69975 0.72577 0.73120 0.75968 0.78947 0.83253 0.86813 0.89247 0.90473 0.92227 0.93462 0.96094 0.98787 1.00468 1.01896 1.06577 1.14859 1.21993 1.23368 1.32659 1.41298 1.63301 1.66971 5.84793 5.86269 5.87016 5.87511 5.88344 5.89336 7.43076 8.59051 8.66207 22.24179 22.32380 22.47536 22.51273 22.53502 22.58587 22.65470 22.73633 41.47016 41.48659 217.46352 217.53531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl Cl O O C C C C C C C C H H H H H 0.029666 0.053548 0.066829 -0.281684 -0.169181 0.374884 -0.295739 -0.379035 -0.156330 -0.146218 -0.232215 0.394548 -0.706702 0.308295 0.266648 0.257374 0.259445 0.355867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl Cl O O C C C C C C C C 0.029666 0.053548 0.066829 -0.281684 -0.169181 0.374884 0.012556 -0.112387 0.101044 0.113226 -0.232215 0.394548 -0.350834 0.00000 4.47638196e-01 6.57636659e-01 -6.51040783e-01 2.22201233e+02 5.64687706e+00 9.86658915e+01 -3.40694756e-01 -1.16647584e+01 7.96649013e+01 -7.1839 -0.0008 0.0013 0.0020 0.8237 3.8974 9.6363 28.9012 47.3613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9501 28.6537 47.3431 79.5364 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