Gaussian 09 GINC-KIMIK2028 CBGUSER 000247903 EM64L-G09RevD.01 28-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 195.00169999999991 0 1 AuxInfo=1/0/N:10,11,12,4,5,6,7,9,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s5;s2s6s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4849.inp" -scrdir="/scratch/" chk=000247903.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 000247903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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 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 R19 R20 R21 R22 1 2 3 3 4 4 4 5 5 6 6 6 8 10 10 10 11 11 11 12 12 12 7 9 8 22 5 7 10 8 11 7 9 12 9 13 14 15 16 17 18 19 20 21 1.7241 1.7102 1.3691 1.0036 1.4067 1.4067 1.4908 1.4116 1.4936 1.4066 1.4012 1.4868 1.4071 1.1027 1.1027 1.096 1.1006 1.1027 1.1006 1.1027 1.0986 1.1028 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 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 8 5 5 7 4 4 8 7 7 9 1 1 4 3 3 5 2 2 6 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 7 10 10 8 11 11 9 12 12 4 6 6 5 9 9 6 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 111.1037 118.7608 122.4173 118.8218 118.2101 122.2635 119.5264 117.1956 119.9428 122.8616 118.4448 118.0011 123.5541 122.8942 114.9715 122.1344 121.6782 118.1768 120.145 110.9862 110.9962 113.8548 106.4979 107.0731 107.055 111.2896 112.4292 111.2774 106.9087 107.7468 106.9205 111.0432 114.0775 111.0419 106.8028 106.6755 106.8028 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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 22 22 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 4 4 4 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 3 3 5 5 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 9 9 5 9 8 11 8 11 1 6 1 6 13 14 15 13 14 15 3 9 3 9 16 17 18 16 17 18 1 4 1 4 2 8 2 8 19 20 21 19 20 21 2 6 2 6 0.0295 -179.9753 -0.0089 179.9825 179.9998 -0.0089 -179.9888 0.0063 0.0029 179.998 120.8179 -120.9527 -0.0755 -59.1734 59.056 179.9332 -179.9987 0.0065 0.0097 -179.9851 59.9358 179.8392 -60.2508 -120.073 -0.1696 119.7404 179.9944 -0.0008 -0.0051 179.9998 -179.9988 -0.002 0.0006 179.9975 59.2426 179.9843 -59.275 -120.7568 -0.0151 120.7256 0.0008 -179.9961 179.996 -0.0009 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|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-06 113 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4677 LenP2D= 15522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.00888 0.00940 0.01497 0.01535 0.01595 0.01964 0.01992 0.02000 0.02001 0.02028 0.02042 0.02101 0.06947 0.07092 0.07202 0.07282 0.07398 0.07455 0.13592 0.15935 0.16000 0.16000 0.16000 0.16000 0.16000 0.16059 0.16216 0.16380 0.16806 0.24671 0.25000 0.25000 0.25000 0.25000 0.25063 0.26308 0.27183 0.31231 0.32793 0.33347 0.33380 0.33383 0.33385 0.33477 0.33584 0.33616 0.33758 0.33855 0.33947 0.34080 0.36740 0.41188 0.41403 0.44119 0.45150 0.47423 0.48014 0.49883 0.55888 RFO step: Lambda=-1.48125458D-06. 1 2 0.00055314 0.00000023 0.00000018 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.47126 3.43858 2.64920 1.86884 2.69520 2.67042 2.86853 2.69083 2.87901 2.67849 2.67017 2.86054 2.67762 2.08883 2.08883 2.07792 2.08808 2.08981 2.08823 2.08783 2.07756 2.08786 1.93511 2.06030 2.12466 2.09823 2.07622 2.09793 2.10903 2.01381 2.12256 2.14681 2.05755 2.04709 2.17854 2.15510 2.02606 2.10202 2.10021 2.04750 2.13548 1.93308 1.93328 1.96209 1.85640 1.88749 1.88755 1.94346 1.98618 1.94394 1.85138 1.88050 1.85179 1.93046 1.94138 1.93058 1.89773 1.86401 1.89758 0.00116 -3.14026 0.00018 -3.14124 -3.14131 0.00046 -3.14101 0.00017 0.00048 -3.14153 2.11291 -2.11475 -0.00081 -1.02857 1.02695 3.14089 3.14155 -0.00022 -0.00022 3.14120 1.04618 3.13756 -1.05338 -2.09524 -0.00386 2.08839 3.14073 -0.00045 -0.00081 3.14119 -3.14105 0.00040 0.00049 -3.14124 1.03039 3.14123 -1.03123 -2.11115 -0.00031 2.11042 -0.00039 3.14134 3.14137 -0.00008 0.00006 -0.00023 -0.00059 -0.00012 0.00010 -0.00006 -0.00016 0.00010 -0.00013 0.00002 0.00024 -0.00030 -0.00010 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00005 -0.00005 -0.00001 0.00006 0.00000 0.00006 -0.00006 -0.00013 -0.00007 0.00021 0.00000 -0.00012 0.00013 0.00006 -0.00005 -0.00001 0.00007 -0.00013 0.00006 0.00005 0.00006 0.00003 -0.00004 -0.00005 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00005 0.00008 0.00005 -0.00007 -0.00005 -0.00007 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 0.00001 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 -0.00008 -0.00025 -0.00019 0.00024 0.00011 -0.00003 -0.00014 -0.00003 -0.00014 0.00007 0.00002 -0.00024 0.00007 -0.00005 -0.00005 -0.00009 -0.00006 -0.00003 -0.00006 -0.00004 -0.00004 -0.00004 0.00034 -0.00005 0.00012 -0.00007 -0.00002 0.00029 -0.00027 -0.00019 0.00014 0.00005 -0.00014 -0.00002 0.00016 -0.00028 0.00030 -0.00002 -0.00018 0.00005 0.00013 0.00005 0.00005 0.00018 -0.00005 -0.00013 -0.00013 0.00005 -0.00011 0.00004 0.00000 0.00002 0.00000 0.00005 0.00016 0.00005 -0.00014 -0.00001 -0.00014 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00005 0.00002 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00023 -0.00067 -0.00124 -0.00034 0.00019 -0.00014 -0.00050 0.00029 -0.00040 0.00004 0.00059 -0.00093 -0.00027 0.00006 0.00007 0.00009 0.00004 0.00002 0.00005 0.00009 -0.00003 0.00010 -0.00038 -0.00020 -0.00013 0.00033 0.00001 0.00009 -0.00010 -0.00053 -0.00036 0.00089 0.00004 -0.00055 0.00051 0.00042 -0.00035 -0.00006 0.00031 -0.00058 0.00027 0.00039 0.00040 0.00009 -0.00022 -0.00035 -0.00036 0.00013 -0.00001 0.00013 -0.00006 -0.00019 -0.00002 0.00032 0.00049 0.00032 -0.00045 -0.00030 -0.00045 0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00005 0.00003 0.00026 0.00014 -0.00001 0.00021 0.00010 -0.00003 -0.00001 -0.00005 -0.00004 -0.00030 -0.00029 -0.00023 -0.00027 -0.00026 -0.00020 0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00005 -0.00007 -0.00008 -0.00007 -0.00008 -0.00010 0.00007 0.00002 0.00005 0.00001 0.00015 -0.00092 -0.00142 -0.00009 0.00031 -0.00016 -0.00064 0.00027 -0.00054 0.00011 0.00061 -0.00117 -0.00020 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00005 -0.00007 0.00006 -0.00005 -0.00025 -0.00001 0.00025 -0.00001 0.00038 -0.00037 -0.00072 -0.00022 0.00094 -0.00010 -0.00057 0.00066 0.00014 -0.00005 -0.00008 0.00013 -0.00053 0.00040 0.00044 0.00045 0.00027 -0.00026 -0.00048 -0.00049 0.00017 -0.00012 0.00018 -0.00006 -0.00018 -0.00002 0.00037 0.00066 0.00037 -0.00058 -0.00030 -0.00058 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00027 0.00015 0.00000 0.00024 0.00012 -0.00004 -0.00003 -0.00005 -0.00004 -0.00026 -0.00029 -0.00027 -0.00025 -0.00028 -0.00026 0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00002 -0.00003 -0.00007 -0.00012 -0.00005 -0.00009 -0.00014 0.00007 0.00003 0.00006 0.00002 3.47141 3.43766 2.64778 1.86875 2.69551 2.67025 2.86790 2.69109 2.87847 2.67860 2.67078 2.85938 2.67743 2.08884 2.08885 2.07792 2.08807 2.08980 2.08822 2.08788 2.07749 2.08792 1.93506 2.06006 2.12465 2.09848 2.07621 2.09832 2.10866 2.01309 2.12235 2.14775 2.05746 2.04653 2.17920 2.15524 2.02600 2.10194 2.10034 2.04697 2.13587 1.93352 1.93373 1.96237 1.85613 1.88701 1.88706 1.94364 1.98606 1.94412 1.85133 1.88032 1.85177 1.93084 1.94204 1.93094 1.89714 1.86371 1.89699 0.00120 -3.14023 0.00019 -3.14122 -3.14133 0.00045 -3.14103 0.00018 0.00049 -3.14149 2.11294 -2.11449 -0.00066 -1.02857 1.02718 3.14101 3.14151 -0.00025 -0.00027 3.14116 1.04592 3.13726 -1.05365 -2.09549 -0.00414 2.08813 3.14074 -0.00047 -0.00082 3.14116 -3.14109 0.00040 0.00047 -3.14123 1.03036 3.14116 -1.03135 -2.11119 -0.00040 2.11028 -0.00031 3.14138 3.14143 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000589 0.000089 0.002993 0.000553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396203e-06 Optimization completed. -- 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 2 3 3 4 4 4 5 5 6 6 6 8 10 10 10 11 11 11 12 12 12 7 9 8 22 5 7 10 8 11 7 9 12 9 13 14 15 16 17 18 19 20 21 1.8369 1.8196 1.4019 0.9889 1.4262 1.4131 1.518 1.4239 1.5235 1.4174 1.413 1.5137 1.4169 1.1054 1.1054 1.0996 1.105 1.1059 1.105 1.1048 1.0994 1.1048 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 8 5 5 7 4 4 8 7 7 9 1 1 4 3 3 5 2 2 6 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 7 10 10 8 11 11 9 12 12 4 6 6 5 9 9 6 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 110.8735 118.0465 121.7338 120.2196 118.9586 120.2027 120.8387 115.3827 121.614 123.0034 117.8891 117.2898 124.8211 123.4784 116.0844 120.4371 120.333 117.3132 122.3539 110.7571 110.7688 112.4197 106.3637 108.1452 108.1485 111.3522 113.7999 111.3796 106.0765 107.7445 106.0995 110.6073 111.2329 110.6138 108.7317 106.7999 108.7231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 22 22 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 11 11 4 4 4 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 3 3 5 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 9 5 9 8 11 8 11 1 6 1 6 13 14 15 13 14 15 3 9 3 9 16 17 18 16 17 18 1 4 1 4 2 8 2 8 19 20 21 19 20 21 2 6 2 0.0666 -179.9237 0.0104 -179.9796 -179.9835 0.0264 -179.9666 0.0095 0.0275 -179.9964 121.0609 -121.1665 -0.0465 -58.933 58.8397 179.9596 179.9974 -0.0127 -0.0127 179.9773 59.9416 179.7688 -60.354 -120.0483 -0.2211 119.6562 179.9504 -0.0259 -0.0465 179.9772 -179.9688 0.023 0.0281 -179.9801 59.037 179.9792 -59.0851 -120.9597 -0.0175 120.9182 -0.0222 179.9858 179.9872 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:10,11,12,4,5,6,7,9,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s5;s2s6s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406421 0.000000 5.840955 2.805322 0.000000 2.694799 4.534212 3.696126 0.000000 3.999480 4.012471 2.442569 1.406732 0.000000 2.688551 2.721191 3.639418 2.478834 2.861668 0.000000 1.724140 3.997653 4.117172 1.406708 2.421156 1.406587 0.000000 4.475016 2.679067 1.369064 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74380 1.22406 0.97434 1.00957 1.08685 0.92095 1.79403 1.79328 1.80194 0.22738 0.22744 0.22769 0.81970 0.81018 0.91003 0.73075 0.71698 0.96374 0.74381 1.22405 0.97448 1.00929 1.09107 0.91273 1.78358 1.80329 1.80218 0.22830 0.22670 0.22747 0.68619 0.93725 0.91520 0.53528 0.90141 0.95229 1.13228 0.85944 0.94855 0.88963 1.15666 1.00088 1.30990 0.37519 0.20022 0.51799 1.17432 0.81389 0.75292 0.33906 0.91262 0.90687 0.79007 -0.10003 -0.30727 0.18988 1.17425 0.81397 0.74332 0.38916 0.90078 0.89886 0.83224 -0.11135 -0.06012 0.24713 1.17432 0.81391 0.75562 0.28132 0.90176 0.91839 0.78948 -0.45046 -0.13199 0.18208 1.17428 0.81378 0.73277 0.75703 0.86782 0.86564 0.88712 0.14084 0.14337 0.27909 1.17434 0.81385 0.76972 0.26480 0.86870 0.86086 0.83943 -0.00651 0.00216 0.19303 1.17424 0.81388 0.73233 0.74066 0.80639 0.93926 0.88871 -0.01059 0.36308 0.28125 1.17414 0.81429 0.71999 0.73020 0.88182 0.94203 0.93174 0.14943 0.26832 0.24264 1.17415 0.81427 0.72189 0.72866 0.92151 0.88567 0.93969 0.23202 0.14672 0.24210 1.17413 0.81430 0.72058 0.71512 0.95310 0.87284 0.93081 0.27274 0.13675 0.23137 0.50720 0.23919 0.50720 0.23924 0.51672 0.24410 0.50889 0.23666 0.52097 0.29889 0.50887 0.23656 0.50672 0.24512 0.50932 0.24566 0.50671 0.24512 0.47756 0.18197 -2.2056 2.6135 0.0336 3.4199 -90.1530 -72.5830 -86.0419 -4.3933 -0.2819 0.3907 -7.2270 10.3429 -3.1159 -4.3933 -0.2819 0.3907 -32.1980 79.3352 -4.4007 8.0910 19.0040 -1.7955 -5.3615 15.4345 0.2116 0.4288 -1908.7427 -1459.4925 -112.0625 -58.9350 -23.4035 -6.2810 -18.3270 -21.7552 -23.4112 -571.4892 -334.0615 -281.0361 -8.1076 -5.9927 -10.5293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:10,11,12,4,5,6,7,9,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s5;s2s6s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593359 0.000000 6.015627 2.890494 0.000000 2.792771 4.650891 3.765944 0.000000 4.119311 4.114716 2.489007 1.426237 0.000000 2.787604 2.811494 3.714471 2.508661 2.894646 0.000000 1.836909 4.095063 4.179067 1.413124 2.434411 1.417397 0.000000 4.617009 2.772152 1.401895 2.455260 1.423923 2.479340 2.780105 0.000000 4.083200 1.819617 2.391619 2.832408 2.465661 1.412994 2.392194 1.416938 0.000000 3.052350 6.168590 5.059515 1.517963 2.572121 3.878934 2.541737 3.863652 4.349613 0.000000 5.346129 5.326531 2.981457 2.557617 1.523506 4.418141 3.838798 2.563738 3.865488 2.991172 0.000000 3.072341 3.170781 4.961597 3.886597 4.408115 1.513734 2.559255 3.880468 2.572548 5.093685 5.931615 0.000000 2.925256 6.633027 5.725967 2.171487 3.302800 4.206862 2.850651 4.501183 4.840319 1.105363 3.756754 5.262898 0.000000 2.924487 6.633536 5.726902 2.171635 3.303528 4.206570 2.850217 4.501901 4.840632 1.105363 3.757638 5.262163 1.769778 0.000000 4.151479 6.681073 5.096500 2.187805 2.694675 4.692924 3.467227 4.111732 4.899054 1.099590 2.501670 6.020076 1.785488 1.785526 0.000000 5.534183 6.011401 3.741250 2.880065 2.183550 4.930330 4.204760 3.296505 4.512780 2.957363 1.104967 6.415583 3.886550 3.458070 2.299457 0.000000 6.284115 5.283209 2.559349 3.501279 2.214459 4.965726 4.648301 2.707930 4.121513 4.091203 1.105878 6.459841 4.834662 4.834191 3.585203 1.766547 0.000000 5.537709 6.008933 3.737276 2.883273 2.183951 4.931188 4.207238 3.294597 4.511756 2.962936 1.105041 6.416660 3.461971 3.893124 2.306389 1.785033 1.766874 0.000000 2.952396 3.924907 5.637674 4.220299 4.900019 2.165477 2.870731 4.516732 3.297771 5.267648 6.396828 1.104831 5.202888 5.495323 6.244346 6.944369 6.992971 6.714184 0.000000 4.169798 2.582466 4.930821 4.676624 4.928184 2.169208 3.468343 4.100912 2.686314 6.002626 6.427273 1.099395 6.225625 6.225175 6.857081 6.976363 6.794761 6.976446 1.791495 0.000000 2.953969 3.924837 5.637278 4.220450 4.899872 2.165574 2.871156 4.516506 3.297627 5.267968 6.396479 1.104849 5.496917 5.202458 6.244316 6.712625 6.991476 6.946112 1.773968 1.791414 0.000000 6.485606 3.879037 0.988948 3.964421 2.553380 4.453005 4.668073 1.982749 3.236788 5.050087 2.492178 5.798944 5.758386 5.759128 4.872394 3.230918 1.777736 3.226811 6.438479 5.857785 6.437746 0.000000 0.8711623 0.6046203 0.3593314 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= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4662 LenP2D= 15389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.16D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.28492660649 -1343.35305108815 -0.068124481661 -1343.54251545769 -0.189464369537 -1343.53937012221 0.003145335480 -1343.55606013368 -0.016690011470 -1343.55872058857 -0.002660454897 -1343.55875748794 -0.000036899367 -1343.55877149512 -0.000014007181 -1343.55877155538 -0.000000060259 -1343.55872548837 0.000046067011 -1343.55872566084 -0.000000172470 -1343.55872556306 0.000000097777 -1343.55872568653 -0.000000123472 -1343.55872568738 -0.000000000849 -1343.55872568752 -0.000000000138 -1343.55872568749 0.000000000027 -1343.55872568754 -0.000000000045 -1343.55872569 17 1.339628419226e+03 -4.971171199757e+03 1.388942694495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.67735353e-01 1.02822625e+00 1.32122629e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034770210 -0.036063332 -0.001967881 0.048956756 -0.011054160 0.000748170 0.014935407 0.030585504 0.001335380 0.000765502 -0.002339537 -0.000055387 0.006590317 -0.007281679 -0.000067864 0.000958535 0.000301554 0.000034420 0.024632454 0.028057392 0.001473141 -0.006619990 -0.006436550 -0.000385216 -0.039961631 0.008067893 -0.000646193 -0.013690258 0.004933121 -0.000124871 -0.006003510 0.008021179 0.000115417 0.006286659 -0.017260281 -0.000402968 -0.001704759 -0.001442239 -0.001245146 -0.001746352 -0.001551391 0.001049306 0.001308152 0.003918375 0.000139272 -0.001229450 0.002481724 0.002138354 -0.002144905 0.004760237 0.000117677 -0.001129569 0.002680664 -0.002047329 -0.001996083 -0.001218720 -0.001127542 0.001926525 0.003862642 0.000181483 -0.002034784 -0.001302978 0.000953306 0.006671194 -0.011719417 -0.000215528 0.048956756 0.012545030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1343.57277178318 -1343.57278043487 -0.000008651690 -1343.57277965626 0.000000778616 -1343.57278099671 -0.000001340455 -1343.57278106364 -0.000000066934 -1343.57278106782 -0.000000004178 -1343.57278106820 -0.000000000381 -1343.57278106820 0.000000000004 -1343.57278106824 -0.000000000036 -1343.57278106822 0.000000000020 -1343.57278107 10 1.338851374086e+03 -4.931065513032e+03 1.369342759732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 V -100.703855 -100.700074 -18.802527 -9.983061 -9.965582 -9.962854 -9.939194 -9.935805 -9.935535 -9.922153 -9.902101 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0.948846 0.968107 0.991283 1.016172 1.046755 1.073006 1.073623 1.097430 1.106921 1.114829 1.139454 1.153986 1.176045 1.209564 1.241268 1.284990 1.327413 1.342358 1.714489 5.882031 5.888532 5.912007 5.922802 5.940230 5.964829 8.833138 8.881589 22.263098 22.552455 22.560900 22.606845 22.622253 22.632249 22.673565 22.693038 22.815316 41.510484 217.734195 217.794618 137.016856 137.016869 29.116528 15.955732 15.955020 15.954701 15.955145 15.955639 15.954969 15.955876 15.955551 15.955570 21.398085 21.398363 20.479440 20.479003 20.497152 20.497227 20.497653 20.498109 2.564093 1.818355 2.530002 2.117842 2.137798 1.873828 1.482943 1.722734 1.611650 1.850780 1.709168 1.483425 1.419865 1.892838 0.938729 1.352814 0.972599 1.727317 1.478743 0.999456 1.380043 1.352020 1.387857 1.641471 1.544538 2.051447 1.619572 2.065937 2.384070 1.956761 2.463397 1.517331 1.882776 1.552424 1.761386 2.737100 2.615681 1.685526 1.767216 1.201935 1.029498 1.148834 1.535070 1.463614 1.161371 1.035763 0.973745 1.545169 1.292387 0.971426 1.071821 1.603331 1.421624 1.300109 1.321723 1.407486 1.469692 1.359894 1.669098 1.400686 1.953756 1.297837 1.835162 2.075756 1.972606 2.304628 1.488830 2.474008 2.184748 2.213606 2.445851 1.420136 1.822411 1.573911 2.300364 1.587851 1.854913 2.364824 2.577488 3.155656 3.403146 1.796430 2.395840 3.085942 2.949859 2.992837 3.141900 2.666620 2.612530 2.798545 2.828079 2.712631 2.609279 3.139379 2.847017 3.112860 2.991349 2.985430 2.980738 2.794842 2.504367 2.781550 2.551936 2.859751 2.844963 3.031852 2.576593 2.854704 2.905219 2.885539 3.159486 3.776173 3.491733 2.730808 2.676592 5.087743 16.519295 16.516768 16.583112 16.577190 16.509787 16.508813 34.864941 34.904450 57.410049 57.410235 57.415958 57.397215 57.394245 57.390170 57.395439 57.392224 57.388225 105.845881 561.946746 562.011961 1.338851374086D+03 PT592.900S 2018-01-28T06:56:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H 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156 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|V -100.70386 -100.70007 -18.80253 -9.98306 -9.96558 -9.96285 -9.93919 -9.93580 -9.93553 -9.92215 -9.90210 -9.89435 -9.18292 -9.17895 -7.00841 -7.00498 -6.99520 -6.99467 -6.99103 -6.99031 -0.98396 -0.82380 -0.78632 -0.76117 -0.71933 -0.68885 -0.67538 -0.62802 -0.60682 -0.55574 -0.52864 -0.49398 -0.46386 -0.42788 -0.41021 -0.38905 -0.38383 -0.38245 -0.37704 -0.37313 -0.36460 -0.35482 -0.35341 -0.33407 -0.32892 -0.31192 -0.31012 -0.29386 -0.27103 -0.26367 -0.25862 -0.21633 -0.19812 -0.04686 -0.03769 -0.03479 0.00525 0.01817 0.07969 0.08786 0.10651 0.11097 0.11757 0.12044 0.14227 0.14374 0.15556 0.16949 0.17326 0.18044 0.19132 0.20867 0.22428 0.23272 0.23958 0.24989 0.25382 0.25785 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0.04798 0.25864 0.00122 0.48535 -0.00509 -0.20957 0.59068 -0.00020 0.52492 -0.49880 -0.50155 0.25440 0.47167 -1.66888 -0.38947 0.18148 0.42583 1.30772 -0.00045 0.08337 0.03766 -0.34073 0.46657 0.04835 0.00361 0.31084 -0.85859 -0.69738 -0.12162 0.89220 -0.04821 0.36975 0.11301 0.39519 -0.00004 -0.00006 0.02551 0.04563 -0.06052 -0.00204 -0.08027 -0.07805 0.01126 -0.00265 -0.04282 0.01084 -0.01690 0.01366 0.04908 -0.03469 -0.03273 -0.01309 -0.01635 -0.01477 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22403 0.97466 1.01002 1.08769 0.92792 1.79301 1.79246 1.80212 0.22796 0.22801 0.22799 0.80044 0.79335 0.90850 0.76569 0.75600 0.98279 0.74384 1.22401 0.97482 1.00972 1.09149 0.92270 1.78218 1.80282 1.80238 0.22900 0.22708 0.22778 0.66057 0.92691 0.91387 0.58067 0.92431 0.97235 1.13232 0.85941 0.95117 0.89469 1.14131 0.99822 1.31371 0.37910 0.19897 0.52274 1.17437 0.81392 0.75281 0.37780 0.90602 0.89668 0.78228 -0.09674 -0.28873 0.19669 1.17432 0.81400 0.74227 0.42552 0.88953 0.88768 0.82410 -0.13325 -0.05420 0.25137 1.17438 0.81394 0.75592 0.32690 0.88971 0.91494 0.78180 -0.39460 -0.12287 0.19105 1.17443 0.81378 0.73129 0.79613 0.83489 0.83609 0.87480 0.11339 0.10972 0.27184 1.17440 0.81390 0.76743 0.30115 0.85583 0.85337 0.83416 0.00863 0.00194 0.19881 1.17440 0.81388 0.72989 0.78358 0.75884 0.92281 0.87680 0.00305 0.26439 0.27712 1.17417 0.81430 0.72030 0.73617 0.86634 0.93996 0.93261 0.15002 0.25670 0.24351 1.17418 0.81429 0.72074 0.74121 0.92066 0.87302 0.93588 0.24426 0.15287 0.23610 1.17417 0.81431 0.72227 0.71652 0.95299 0.85475 0.93217 0.25918 0.13635 0.22837 0.50576 0.23973 0.50576 0.23978 0.51506 0.24639 0.50719 0.23954 0.51669 0.29104 0.50715 0.23948 0.50556 0.24628 0.50802 0.24828 0.50555 0.24628 0.48446 0.17072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.046451 -0.016493 -0.391624 0.484886 0.178652 0.668842 -0.556364 0.190381 -0.604756 -0.834080 -0.813202 -0.791072 0.254509 0.254461 0.238556 0.253264 0.192270 0.253369 0.248161 0.243700 0.248165 0.344825 0.00000 -9.26178221e-01 1.15685383e+00 1.72886890e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3541 2.9404 0.0439 3.7669 -91.4303 -72.3014 -86.5717 -4.9472 -0.3147 0.4136 -7.9958 11.1331 -3.1372 -4.9472 -0.3147 0.4136 -36.9247 87.1531 -4.2087 9.0138 22.8703 -1.7332 -6.0558 17.2043 0.4230 0.5259 -2013.8159 -1505.5710 -113.1574 -62.7713 -24.6667 -8.2006 -18.6905 -23.0018 -24.4237 -599.0738 -352.1204 -291.7783 -8.3770 -6.2844 -11.4524 0 -1343.5727811 4.605E-9 1.725E-4 -5.9447119,8.2771505,-2.3324386,-3.6781577,-0.2339637,0.3074776 C01 [X(C9H10Cl2O1)] -0.9261782 1.1568538 0.0172887 @ -0.000009507 -0.000069121 -0.000004761 -0.000212057 0.000108401 0.000001419 -0.000421650 -0.000311141 -0.000019413 -0.000286304 -0.000136539 -0.000010839 -0.000108791 0.000171669 0.000005018 0.000081503 -0.000643995 -0.000019255 0.000092859 0.000260544 0.000007038 0.000587588 0.000381300 0.000026210 0.000205350 0.000246720 0.000013109 0.000298513 -0.000079543 0.000002213 0.000077123 -0.000155009 -0.000003243 -0.000175465 0.000448510 0.000008480 -0.000048700 0.000014789 -0.000003295 -0.000050935 0.000015022 0.000001304 -0.000045680 0.000005984 -0.000002290 -0.000020091 0.000014270 -0.000001979 0.000002530 0.000000625 0.000006422 -0.000018387 0.000015099 0.000001276 0.000027360 -0.000051360 -0.000012649 -0.000014425 -0.000066882 -0.000003541 0.000026527 -0.000053081 0.000009030 0.000012639 -0.000116263 -0.000000255 195.00169999999991 AuxInfo=1/0/N:10,11,12,4,5,6,7,9,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s5;s2s6s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247903 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:10,11,12,4,5,6,7,9,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s5;s2s6s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26793.inp" -scrdir="/scratch/" chk=000247903-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 000247903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000696 0.000179 0.007266 0.001898 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.171157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.2985985526 156 352 156 53 53 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:10,11,12,4,5,6,7,9,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s5;s2s6s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593359 0.000000 6.015627 2.890493 0.000000 2.792770 4.650891 3.765944 0.000000 4.119311 4.114717 2.489007 1.426238 0.000000 2.787604 2.811494 3.714471 2.508661 2.894647 0.000000 1.836909 4.095063 4.179067 1.413124 2.434411 1.417398 0.000000 4.617008 2.772153 1.401895 2.455260 1.423924 2.479339 2.780105 0.000000 4.083199 1.819618 2.391619 2.832408 2.465661 1.412993 2.392194 1.416938 0.000000 3.052349 6.168590 5.059516 1.517963 2.572121 3.878934 2.541737 3.863652 4.349613 0.000000 5.346129 5.326531 2.981457 2.557617 1.523506 4.418141 3.838797 2.563738 3.865488 2.991172 0.000000 3.072341 3.170781 4.961596 3.886597 4.408115 1.513733 2.559254 3.880468 2.572548 5.093684 5.931615 0.000000 2.925256 6.633027 5.725967 2.171487 3.302799 4.206862 2.850651 4.501183 4.840318 1.105362 3.756754 5.262898 0.000000 2.924487 6.633536 5.726902 2.171634 3.303528 4.206569 2.850216 4.501901 4.840631 1.105362 3.757637 5.262162 1.769778 0.000000 4.151479 6.681074 5.096500 2.187805 2.694674 4.692925 3.467228 4.111732 4.899054 1.099591 2.501669 6.020076 1.785488 1.785526 0.000000 5.534183 6.011402 3.741251 2.880066 2.183550 4.930330 4.204760 3.296505 4.512780 2.957364 1.104967 6.415583 3.886550 3.458070 2.299457 0.000000 6.284115 5.283209 2.559349 3.501279 2.214459 4.965726 4.648301 2.707930 4.121513 4.091203 1.105878 6.459841 4.834662 4.834190 3.585203 1.766547 0.000000 5.537709 6.008933 3.737277 2.883272 2.183951 4.931188 4.207238 3.294597 4.511756 2.962936 1.105041 6.416660 3.461971 3.893124 2.306389 1.785033 1.766874 0.000000 2.952396 3.924907 5.637673 4.220299 4.900019 2.165477 2.870731 4.516732 3.297770 5.267647 6.396827 1.104831 5.202888 5.495322 6.244346 6.944369 6.992970 6.714184 0.000000 4.169798 2.582466 4.930820 4.676624 4.928184 2.169208 3.468343 4.100912 2.686314 6.002626 6.427273 1.099395 6.225624 6.225175 6.857081 6.976364 6.794761 6.976446 1.791495 0.000000 2.953969 3.924837 5.637278 4.220450 4.899872 2.165574 2.871156 4.516506 3.297627 5.267968 6.396479 1.104850 5.496916 5.202457 6.244316 6.712625 6.991476 6.946112 1.773969 1.791414 0.000000 6.485606 3.879037 0.988948 3.964421 2.553380 4.453004 4.668074 1.982749 3.236788 5.050088 2.492179 5.798944 5.758386 5.759128 4.872394 3.230918 1.777737 3.226812 6.438479 5.857785 6.437746 0.000000 C9H10Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:10,11,12,4,5,6,7,9,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClClOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s5;s2s6s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8711623 0.6046203 0.3593314 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= 5050 NPrTT= 24590 LenC2= 4662 LenP2D= 15389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.16D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.32452117614 -1343.38081313577 -0.056291959628 -1343.55576235109 -0.174949215329 -1343.55310764515 0.002654705941 -1343.56902938618 -0.015921741029 -1343.57266046000 -0.003631073818 -1343.57268830165 -0.000027841652 -1343.57270757981 -0.000019278157 -1343.57270770166 -0.000000121850 -1343.57279267856 -0.000084976903 -1343.57279290838 -0.000000229816 -1343.57279276973 0.000000138648 -1343.57279297750 -0.000000207766 -1343.57279298175 -0.000000004250 -1343.57279298231 -0.000000000567 -1343.57279298233 -0.000000000016 -1343.57279298234 -0.000000000014 -1343.57279298234 -0.000000000001 -1343.57279298 18 1.338851657453e+03 -4.931066241146e+03 1.369343192157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 3.04D+02 8.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 6.73D+01 1.44D+00. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 3.62D-01 9.74D-02. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 3.90D-04 2.69D-03. 47 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 4.71D-08 3.23D-05. 10 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 4.74D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 2.07D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.033 0.181 146.187 -0.001 0.008 60.445 303.752 -8.045 257.562 -0.010 0.016 93.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.700S 2018-01-28T07:00:10.000+01:00 -100.70385 -100.70006 -18.80253 -9.98306 -9.96559 -9.96284 -9.93919 -9.93579 -9.93552 -9.92215 -9.90210 -9.89435 -9.18292 -9.17894 -7.00841 -7.00496 -6.99519 -6.99466 -6.99102 -6.99030 -0.98396 -0.82380 -0.78632 -0.76116 -0.71933 -0.68884 -0.67538 -0.62802 -0.60682 -0.55574 -0.52864 -0.49397 -0.46385 -0.42788 -0.41020 -0.38905 -0.38382 -0.38245 -0.37704 -0.37314 -0.36460 -0.35482 -0.35341 -0.33407 -0.32892 -0.31192 -0.31011 -0.29385 -0.27104 -0.26366 -0.25862 -0.21633 -0.19812 -0.04686 -0.03768 -0.03477 0.00525 0.01817 0.07970 0.08786 0.10652 0.11099 0.11758 0.12044 0.14227 0.14375 0.15556 0.16948 0.17327 0.18043 0.19133 0.20867 0.22429 0.23276 0.23957 0.24991 0.25370 0.25784 0.27681 0.27761 0.29471 0.29947 0.33325 0.35355 0.35560 0.36730 0.36831 0.37199 0.38604 0.40277 0.41064 0.42191 0.43681 0.44965 0.45070 0.46062 0.46530 0.52518 0.53212 0.55982 0.57050 0.57260 0.62441 0.65337 0.68013 0.69531 0.69733 0.70903 0.73644 0.75538 0.76832 0.80404 0.82223 0.88472 0.89565 0.90532 0.92472 0.94888 0.96811 0.99127 1.01618 1.04672 1.07302 1.07364 1.09743 1.10688 1.11484 1.13947 1.15396 1.17605 1.20956 1.24119 1.28506 1.32742 1.34236 1.71443 5.88198 5.88858 5.91201 5.92281 5.94024 5.96483 8.83316 8.88161 22.26311 22.55246 22.56091 22.60686 22.62225 22.63225 22.67357 22.69305 22.81533 41.51048 217.73421 217.79463 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.046575 -0.016475 -0.391587 0.484872 0.179022 0.668915 -0.556181 0.190057 -0.604922 -0.834057 -0.813223 -0.791047 0.254498 0.254453 0.238558 0.253250 0.192268 0.253358 0.248134 0.243703 0.248142 0.344838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C -0.046575 -0.016475 -0.046748 0.484872 0.179022 0.668915 -0.556181 0.190057 -0.604922 -0.086549 -0.114348 -0.051068 0.00000 6.18323002e-01 1.34687746e+00 -1.06852504e-03 1.56033256e+02 1.81329909e-01 1.46187077e+02 -7.04805598e-04 8.44208901e-03 6.04453715e+01 -78.0611 -9.6504 -8.7956 0.0009 0.0021 0.0021 6.0478 73.6657 87.1506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.7966 73.6398 87.1412 94.3087 112.4280 139.1603 192.8607 211.4782 246.2879 289.1416 305.7808 318.8669 352.4291 359.9290 364.7600 371.2671 387.4837 463.1993 569.0333 577.3916 597.5827 616.2195 674.7377 770.1836 799.5737 930.7020 999.2482 1017.1733 1017.2386 1041.7563 1042.0346 1046.1803 1077.2465 1139.3820 1183.6891 1335.9332 1354.2617 1390.2429 1398.4469 1400.8990 1413.7221 1433.9483 1454.3508 1462.6836 1469.4229 1474.0028 1479.6593 1492.9118 1561.9302 1606.5408 2976.9762 2992.2413 2995.2225 3053.0971 3064.1790 3067.4897 3071.4561 3119.0886 3125.2142 3578.9513 1.1093 1.3813 3.6600 1.3755 1.7693 2.4994 3.3062 17.1409 6.3159 1.3965 3.4010 5.5705 3.9309 3.4670 3.6613 4.7135 5.6318 5.3048 5.3128 4.1585 3.1341 6.1323 5.9131 5.4078 4.2722 2.4463 2.0688 1.5203 2.2843 1.7282 1.4969 1.5885 2.3159 2.1127 2.7769 7.7711 6.0537 2.5253 1.3048 1.2413 1.4244 2.8681 1.0435 1.2528 1.0446 1.2196 1.0435 1.1483 5.3322 7.7592 1.0375 1.0391 1.0384 1.0958 1.0970 1.0994 1.0974 1.0967 1.0978 1.0650 0.0040 0.0044 0.0164 0.0072 0.0132 0.0285 0.0725 0.4517 0.2257 0.0688 0.1874 0.3337 0.2877 0.2646 0.2870 0.3828 0.4982 0.6706 1.0136 0.8168 0.6594 1.3720 1.5861 1.8900 1.6092 1.2485 1.2171 0.9268 1.3927 1.1051 0.9577 1.0243 1.5834 1.6160 2.2924 8.1715 6.5414 2.8757 1.5035 1.4353 1.6773 3.4747 1.3005 1.5792 1.3290 1.5613 1.3461 1.5079 7.6644 11.7992 5.4172 5.4817 5.4888 6.0183 6.0687 6.0948 6.0996 6.2862 6.3171 8.0377 0.6655 0.1485 0.0770 0.0703 3.8126 0.7429 2.6344 0.6655 2.5958 86.5992 5.0382 3.6233 25.5029 12.6080 0.5401 2.5251 3.3478 1.8772 4.3721 0.2736 10.1393 0.0030 40.4138 2.9985 24.0717 20.2731 28.2565 13.6954 44.6262 13.8280 5.3739 1.7014 37.9380 83.1063 146.9780 3.7488 28.2686 36.8318 30.5339 7.6244 27.2098 5.0521 26.1904 13.6167 15.6512 29.3899 0.0498 43.5444 7.9570 0.0099 36.8561 18.3354 12.3254 33.3527 13.3408 10.7382 12.0291 19.0142 6.2968 30.1328 17 17 8 6 6 6 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