Gaussian 09 GINC-KIMIK2026 CBGUSER 000147017 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.01989999999995 0 1 AuxInfo=1/0/N:8,7,9,6,1,2,5,4,3/CRV:2.3,3.3,4.3,8.1/rA:12ClClSO1NC3C3CC3HHH/rB:;;;s3;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13380.inp" -scrdir="/scratch/" chk=000147017.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147017 1 2 3 4 5 6 7 8 9 10 11 12 35 35 32 16 14 12 12 12 12 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 6 7 8 8 8 7 9 5 9 6 6 8 7 9 10 11 12 1.6996 1.7114 1.7004 1.728 1.223 1.3873 1.4451 1.4871 1.3352 1.094 1.094 1.0933 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 5 3 3 6 4 4 5 1 1 6 5 5 5 10 10 11 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 6 8 8 5 7 7 6 9 9 10 11 12 11 12 12 3 7 7 90.4678 114.485 122.7557 122.7593 127.4872 123.4171 109.0957 120.5702 127.7984 111.6314 109.0914 109.0933 110.932 109.6617 109.0204 109.0274 120.4152 125.2648 114.32 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 9 9 5 5 3 3 8 8 3 3 3 6 6 6 4 4 5 5 1 1 6 6 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 9 9 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 6 8 2 7 4 7 4 7 10 11 12 10 11 12 1 9 1 9 2 3 2 3 0.0207 -179.9845 179.9962 -0.0086 179.9511 -0.0263 -0.0437 179.9789 59.8769 -59.8973 179.9849 -120.1287 120.097 -0.0208 0.028 -179.9591 -179.9936 0.0193 0.0044 -179.9906 179.9903 -0.0047 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 63 100 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 12 12 12 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= 2628 NPrTT= 12441 LenC2= 2360 LenP2D= 7809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.88D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01095 0.01257 0.01358 0.01535 0.01926 0.02076 0.02536 0.07380 0.08004 0.15148 0.16000 0.16206 0.16567 0.25000 0.25000 0.25041 0.25106 0.25193 0.26715 0.32406 0.34122 0.34354 0.34412 0.34612 0.35069 0.36103 0.39116 0.46195 0.57624 0.93349 RFO step: Lambda=-1.58460964D-05 EMin= 1.09475292D-02 1 2 3 0.00171580 0.00000324 0.00000000 0.00000226 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.36174 3.36305 3.42191 3.42377 2.38660 2.66642 2.77213 2.81115 2.57721 2.08743 2.08743 2.08482 1.53378 2.01286 2.10586 2.16447 2.14989 2.24196 1.89134 2.08612 2.18752 2.00955 1.94432 1.94431 1.85038 1.91658 1.90322 1.90321 2.06384 2.24209 1.97726 -0.00012 3.14150 -3.14152 -0.00001 3.14152 0.00021 -0.00010 -3.14141 1.07316 -1.07355 3.14140 -2.06841 2.06807 -0.00016 0.00014 -3.14151 3.14143 -0.00022 -0.00001 -3.14151 -3.14154 0.00014 -0.00008 -0.00133 0.00120 -0.00032 -0.00073 -0.00106 -0.00055 -0.00023 -0.00075 -0.00009 -0.00009 -0.00030 -0.00011 -0.00039 -0.00023 0.00062 0.00029 -0.00058 0.00029 0.00001 -0.00023 0.00022 -0.00007 -0.00007 0.00016 0.00004 -0.00003 -0.00003 -0.00014 0.00015 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00246 0.00021 0.00473 0.00204 0.00036 -0.00034 0.00003 -0.00215 -0.00125 -0.00043 -0.00043 0.00001 -0.00072 -0.00118 -0.00069 0.00187 -0.00073 -0.00003 0.00076 0.00006 -0.00164 0.00158 -0.00089 -0.00090 0.00152 0.00058 -0.00013 -0.00012 -0.00074 0.00118 -0.00044 -0.00001 -0.00002 0.00001 -0.00001 -0.00008 0.00003 -0.00006 0.00004 -0.00026 0.00029 0.00001 -0.00028 0.00028 0.00000 0.00007 0.00007 -0.00004 -0.00004 0.00001 0.00004 0.00001 0.00003 -0.00120 -0.00404 0.00187 -0.00169 -0.00085 -0.00216 -0.00150 0.00052 -0.00051 0.00010 0.00010 -0.00092 0.00025 -0.00076 -0.00092 0.00167 0.00155 -0.00210 0.00056 0.00011 -0.00003 -0.00009 0.00039 0.00040 -0.00049 -0.00013 -0.00010 -0.00010 -0.00032 0.00028 0.00004 0.00031 0.00028 -0.00018 0.00003 0.00052 -0.00053 0.00054 -0.00050 0.00025 -0.00016 0.00005 0.00022 -0.00018 0.00002 -0.00068 -0.00056 0.00044 0.00056 0.00002 -0.00022 -0.00011 -0.00035 0.00126 -0.00382 0.00660 0.00035 -0.00049 -0.00250 -0.00147 -0.00163 -0.00175 -0.00033 -0.00033 -0.00092 -0.00048 -0.00194 -0.00161 0.00355 0.00081 -0.00213 0.00132 0.00017 -0.00167 0.00150 -0.00050 -0.00050 0.00103 0.00044 -0.00023 -0.00023 -0.00106 0.00146 -0.00040 0.00030 0.00026 -0.00018 0.00002 0.00044 -0.00050 0.00048 -0.00046 -0.00001 0.00014 0.00006 -0.00005 0.00010 0.00002 -0.00061 -0.00049 0.00040 0.00052 0.00003 -0.00019 -0.00009 -0.00031 3.36300 3.35923 3.42851 3.42413 2.38611 2.66392 2.77066 2.80952 2.57546 2.08710 2.08711 2.08391 1.53331 2.01091 2.10425 2.16802 2.15070 2.23983 1.89265 2.08629 2.18585 2.01105 1.94382 1.94381 1.85141 1.91702 1.90299 1.90299 2.06278 2.24355 1.97686 0.00017 -3.14143 3.14148 0.00000 -3.14122 -0.00029 0.00038 3.14132 1.07314 -1.07341 3.14146 -2.06846 2.06817 -0.00014 -0.00047 3.14119 -3.14136 0.00029 0.00002 3.14149 3.14155 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001334 0.000371 0.006006 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253900e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 6 7 8 8 8 7 9 5 9 6 6 8 7 9 10 11 12 1.779 1.7796 1.8108 1.8118 1.2629 1.411 1.4669 1.4876 1.3638 1.1046 1.1046 1.1032 -DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = 0.0012|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 3 3 6 4 4 5 1 1 6 5 5 5 10 10 11 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 6 8 8 5 7 7 6 9 9 10 11 12 11 12 12 3 7 7 87.8792 115.3282 120.6567 124.0151 123.1796 128.4549 108.3655 119.5259 125.3355 115.1386 111.4015 111.401 106.0188 109.8119 109.0465 109.0462 118.2494 128.4621 113.2885 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 9 9 5 5 3 3 8 8 3 3 3 6 6 6 4 4 5 5 1 1 6 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 9 9 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 6 8 2 7 4 7 4 7 10 11 12 10 11 12 1 9 1 9 2 3 2 -0.007 -180.0056 180.0039 -0.0008 -180.0043 0.0121 -0.0058 180.0106 61.4873 -61.5098 179.9891 -118.5111 118.4917 -0.0094 0.0081 180.0048 -180.0095 -0.0128 -0.0008 180.0045 180.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.01989999999995 AuxInfo=1/0/N:8,7,9,6,1,2,5,4,3/CRV:2.3,3.3,4.3,8.1/rA:12ClClSO1NC3C3CC3HHH/rB:;;;s3;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.365361 0.000000 4.248653 2.984799 0.000000 3.057281 5.072733 3.792712 0.000000 3.945475 4.109911 1.700397 2.342092 0.000000 2.769676 3.996549 2.602152 1.223017 1.387269 0.000000 1.699579 2.711117 2.582439 2.389703 2.342210 1.487139 0.000000 5.237185 5.500589 2.763846 2.923824 1.445133 2.486474 3.731028 0.000000 2.730002 1.711389 1.727976 3.486322 2.434179 2.336292 1.335194 3.859377 0.000000 5.847007 5.825609 3.007388 3.664404 2.078322 3.187717 4.309081 1.093992 4.278164 0.000000 5.847124 5.825968 3.007579 3.663762 2.078365 3.187577 4.309246 1.094019 4.278441 1.788600 0.000000 5.314285 6.186022 3.688128 2.530435 2.100629 2.590481 4.036696 1.093303 4.484892 1.780936 1.781036 0.000000 1.3393705 0.9470560 0.5567484 -10.01866 -10.00648 -9.97729 -9.95258 -9.23076 -9.21060 -7.77698 -7.05681 -7.04218 -7.04188 -7.03671 -7.02224 -7.02136 -5.80093 -5.79475 -5.78473 -0.99177 -0.93107 -0.86899 -0.82591 -0.76798 -0.70317 -0.66091 -0.56017 -0.54677 -0.47442 -0.45442 -0.44414 -0.43923 -0.40350 -0.39595 -0.38066 -0.35867 -0.35797 -0.32727 -0.31176 -0.30651 -0.28905 -0.24193 -0.22903 -0.20755 -0.07377 -0.07227 -0.02883 -0.00099 0.02378 0.07238 0.10420 0.11003 0.14221 0.15639 0.17876 0.20946 0.21074 0.24057 0.25360 0.26803 0.27013 0.32093 0.34769 0.35451 0.36677 0.38357 0.40945 0.42650 0.43418 0.47175 0.50373 0.51697 0.54068 0.55203 0.55603 0.57892 0.63640 0.64079 0.64712 0.69383 0.70703 0.73280 0.75226 0.78310 0.79027 0.82699 0.87475 0.90513 0.95206 0.97919 1.04991 1.08035 1.09611 1.14535 1.18587 1.31623 1.67599 5.03172 5.09017 5.16248 5.82813 5.82826 5.85490 5.86429 5.89051 5.90904 7.30592 8.78831 8.92397 22.26732 22.50467 22.52776 22.66776 31.43652 41.55258 191.56145 217.69291 217.85459 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 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 -100.75049 -100.73024 -88.17374 -18.74746 -14.07685 -10.01866 -10.00648 -9.97729 -9.95258 -9.23076 -9.21060 -7.77698 -7.05681 -7.04218 -7.04188 -7.03671 -7.02224 -7.02136 -5.80093 -5.79475 -5.78473 -0.99177 -0.93107 -0.86899 -0.82591 -0.76798 -0.70317 -0.66091 -0.56017 -0.54677 -0.47442 -0.45442 -0.44414 -0.43923 -0.40350 -0.39595 -0.38066 -0.35867 -0.35797 -0.32727 -0.31176 -0.30651 -0.28905 -0.24193 -0.22903 -0.20755 -0.07377 -0.07227 -0.02883 -0.00099 0.02378 0.07238 0.10420 0.11003 0.14221 0.15639 0.17876 0.20946 0.21074 0.24057 0.25360 0.26803 0.27013 0.32093 0.34769 0.35451 0.36677 0.38357 0.40945 0.42650 0.43418 0.47175 0.50373 0.51697 0.54068 0.55203 0.55603 0.57892 0.63640 0.64079 0.64712 0.69383 0.70703 0.73280 0.75226 0.78310 0.79027 0.82699 0.87475 0.90513 0.95206 0.97919 1.04991 1.08035 1.09611 1.14535 1.18587 1.31623 1.67599 5.03172 5.09017 5.16248 5.82813 5.82826 5.85490 5.86429 5.89051 5.90904 7.30592 8.78831 8.92397 22.26732 22.50467 22.52776 22.66776 31.43652 41.55258 191.56145 217.69291 217.85459 0.00000 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.11683 0.00000 0.00000 0.00000 0.00000 0.00164 0.00000 0.00009 0.00000 0.00000 0.00000 0.00196 0.00105 0.01216 0.02596 -0.00968 0.01257 -0.00820 -0.00905 -0.00133 0.00853 -0.00001 -0.00652 -0.00536 0.00000 0.00357 -0.00162 -0.00045 0.00000 0.00000 0.00089 0.00000 -0.00049 0.00000 -0.00050 0.00000 -0.00298 -0.00001 -0.00200 -0.01015 -0.00001 0.00327 -0.00387 -0.00414 -0.00097 0.00000 -0.00378 0.00085 0.00000 -0.01103 0.00125 0.00001 0.00257 -0.00016 -0.00001 0.00573 0.00173 0.00151 0.00000 0.00501 0.00416 0.00300 0.00050 0.00000 0.00500 -0.00001 0.00649 0.00596 -0.00019 0.00082 0.00000 0.00000 -0.00128 -0.00227 -0.00230 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0.01710 -0.01109 0.00034 0.00244 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 S 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 N 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 H 1S 2S 11 H 1S 2S 12 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 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 S 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74383 1.22402 0.97478 1.00898 1.10153 0.90083 1.79692 1.78875 1.80260 0.22701 0.22775 0.22721 0.85858 0.75393 0.92310 0.77789 0.62872 0.93872 0.74384 1.22400 0.97487 1.00922 1.10059 0.90800 1.78323 1.80198 1.80282 0.22826 0.22659 0.22725 0.68256 0.92274 0.92532 0.51680 0.87634 0.94132 0.74109 1.22728 0.97822 1.00691 1.11836 0.76737 1.78765 1.79563 1.81226 0.21240 0.21073 0.20812 0.56519 0.67639 0.88572 0.18299 0.34809 0.87546 1.13246 0.85922 0.97390 0.83599 1.24688 1.09050 1.06605 0.38334 0.25581 0.37878 1.15920 0.83104 0.81737 0.77730 0.95461 0.92389 1.21178 0.21418 0.18356 0.49091 1.17441 0.81415 0.79138 0.06645 0.89872 0.84878 0.79575 0.04304 0.02339 0.15024 1.17419 0.81411 0.73977 0.54568 0.90009 0.86133 0.89082 0.08109 -0.14304 0.23610 1.17419 0.81440 0.73587 0.69140 0.75547 0.98840 0.96915 0.06108 0.21615 0.18681 1.17419 0.81405 0.74299 0.71786 0.82906 0.92914 0.90956 0.00374 0.07800 0.29182 0.51396 0.24193 0.51395 0.24194 0.50336 0.20759 -0.9604 3.9539 -0.0012 4.0688 -66.3385 -76.7483 -72.4261 -6.1566 0.0039 0.0028 5.4992 -4.9107 -0.5885 -6.1566 0.0039 0.0028 -90.2924 -13.5358 0.0007 -15.3935 4.2442 -0.0071 -26.4925 -9.8906 -0.0032 -0.0033 -1288.1968 -927.4213 -83.1610 3.6814 0.0208 -9.6383 -0.0107 -0.0009 -0.0261 -375.5998 -243.5526 -169.4163 0.0014 0.0086 3.5218 0 0 0 0 0 0 0 0 0 0 0 0 181.01989999999995 AuxInfo=1/0/N:8,7,9,6,1,2,5,4,3/CRV:2.3,3.3,4.3,8.1/rA:12ClClSO1NC3C3CC3HHH/rB:;;;s3;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.500099 0.000000 4.401318 3.082521 0.000000 3.198922 5.286848 3.941123 0.000000 4.028023 4.254272 1.810794 2.352959 0.000000 2.825949 4.139484 2.730575 1.262933 1.411011 0.000000 1.778957 2.836616 2.663893 2.478854 2.350874 1.487598 0.000000 5.347643 5.656568 2.853037 2.927116 1.466950 2.541403 3.767898 0.000000 2.798398 1.779649 1.811784 3.616701 2.513706 2.407613 1.363802 3.955856 0.000000 5.982891 6.017878 3.123693 3.674784 2.134179 3.262843 4.375584 1.104621 4.411107 0.000000 5.982605 6.017844 3.123863 3.674535 2.134174 3.262729 4.375415 1.104622 4.411073 1.807624 0.000000 5.342257 6.292571 3.757121 2.431340 2.064530 2.563054 4.003850 1.103241 4.524627 1.797975 1.797972 0.000000 1.2477721 0.8926890 0.5221596 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= 117 117 117 117 117 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 2628 NPrTT= 12441 LenC2= 2355 LenP2D= 7711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.11D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1601.49357841440 -1600.43744884383 1.056129570570 -1601.22723765702 -0.789788813187 -1601.71072657841 -0.483488921393 -1601.70793842114 0.002788157269 -1601.71495564149 -0.007017220349 -1601.71784436903 -0.002888727542 -1601.71792569564 -0.000081326605 -1601.71793422232 -0.000008526679 -1601.71793457289 -0.000000350575 -1601.71794049870 -0.000005925810 -1601.71794067761 -0.000000178907 -1601.71794062725 0.000000050355 -1601.71794069372 -0.000000066470 -1601.71794069550 -0.000000001782 -1601.71794069578 -0.000000000273 -1601.71794069585 -0.000000000068 -1601.71794069586 -0.000000000010 -1601.71794069583 0.000000000024 -1601.71794070 19 1.597790993642e+03 -5.193126007508e+03 1.294484071286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77840502e-01 1.55556495e+00 -4.59812644e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 17 16 8 7 6 6 6 6 1 1 1 0.021018476 -0.030174689 -0.000004599 0.033599376 0.016493188 0.000003569 0.002623887 0.067835436 -0.000000811 -0.040908004 -0.045085773 -0.000005771 -0.023234718 -0.035573923 -0.000015868 0.039154962 0.011102652 0.000020917 -0.033664093 0.010064696 -0.000002427 -0.004086725 0.012795895 0.000014962 0.015205096 -0.008062389 -0.000004340 -0.006567071 0.003726179 -0.005260682 -0.006573084 0.003704638 0.005246011 0.003431898 -0.006825909 0.000009040 0.067835436 0.021388211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1601.73750588828 -1601.73756426208 -0.000058373798 -1601.73755826996 0.000005992116 -1601.73759389362 -0.000035623652 -1601.73760064670 -0.000006753079 -1601.73769100016 -0.000090353467 -1601.73769068857 0.000000311594 -1601.73769075539 -0.000000066824 -1601.73769115700 -0.000000401611 -1601.73769123726 -0.000000080252 -1601.73769123867 -0.000000001414 -1601.73769123886 -0.000000000192 -1601.73769123886 0.000000000000 -1601.73769123886 0.000000000004 -1601.73769124 14 1.596861012133e+03 -5.148122946034e+03 1.272605964880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.754594 -100.731127 -88.177568 -18.757350 -14.083008 -10.030625 -10.023345 -9.995495 -9.955263 -9.233053 -9.209730 -7.776805 -7.059647 -7.044596 -7.044331 -7.036387 -7.021424 -7.020738 -5.800872 -5.795831 -5.784875 -0.973340 -0.900292 -0.848012 -0.810167 -0.755405 -0.699049 -0.656173 -0.556282 -0.535898 -0.468491 -0.443412 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20.499155 17.455181 17.460985 17.477312 2.386043 2.176930 2.404488 2.832909 2.308854 2.384823 1.927151 1.897958 1.808273 1.943530 2.060805 1.133560 1.890179 1.211324 2.272365 1.663697 2.082151 1.768795 2.028594 2.429783 2.126080 2.460469 2.013670 2.395373 2.162559 2.483118 2.030538 2.891201 2.896662 2.194886 2.644095 1.624769 1.258436 1.345968 0.982946 1.272744 1.755544 1.363685 2.103008 1.486366 1.986368 1.340749 2.456444 2.698608 1.444780 1.917884 2.179486 1.526516 2.220847 2.150137 2.890328 2.937825 2.578530 2.976802 2.869392 2.336064 2.914107 2.422451 3.167572 2.948147 3.177254 2.889338 3.138787 2.716338 2.709039 2.691354 2.960232 2.990533 2.861150 3.108606 3.168733 2.535107 2.778809 2.797301 3.506578 3.815713 3.962958 5.201548 13.827588 13.878493 13.864002 16.513570 16.521438 16.579972 16.512811 16.578094 16.507611 29.725599 34.829580 34.927123 57.405287 57.396559 57.392160 57.396710 80.073284 105.843761 495.150214 561.879660 562.059975 1.596861012133D+03 PT212.300S 2017-07-20T10:46:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S O N C C C C H H H 0.094849 0.104284 0.600143 -0.222928 -0.563851 0.393692 -0.100141 -0.592913 -0.490401 0.244107 0.244109 0.289048 0.00000 -10.03063 -10.02334 -9.99550 -9.95526 -9.23305 -9.20973 -7.77680 -7.05965 -7.04460 -7.04433 -7.03639 -7.02142 -7.02074 -5.80087 -5.79583 -5.78487 -0.97334 -0.90029 -0.84801 -0.81017 -0.75541 -0.69905 -0.65617 -0.55628 -0.53590 -0.46849 -0.44341 -0.44046 -0.43034 -0.39480 -0.39446 -0.37832 -0.35910 -0.35117 -0.31824 -0.31186 -0.30181 -0.28932 -0.24443 -0.23551 -0.21577 -0.10425 -0.09097 -0.06430 -0.04241 0.01090 0.04304 0.08707 0.10428 0.13467 0.15767 0.17026 0.19995 0.21166 0.23528 0.24339 0.26183 0.26808 0.31097 0.34034 0.34717 0.36202 0.38600 0.41199 0.41718 0.43294 0.46313 0.48029 0.51101 0.51652 0.53934 0.55365 0.57815 0.62767 0.64614 0.64911 0.68823 0.70894 0.72579 0.74498 0.77339 0.78258 0.80970 0.86964 0.89565 0.93235 0.95511 1.04291 1.05752 1.08460 1.14093 1.18637 1.29946 1.67688 5.03112 5.07059 5.13906 5.82550 5.82754 5.85330 5.86065 5.88517 5.90067 7.27899 8.73756 8.88173 22.24340 22.49454 22.51743 22.63852 31.42011 41.54215 191.52089 217.62931 217.80102 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 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 -100.75459 -100.73113 -88.17757 -18.75735 -14.08301 -10.03063 -10.02334 -9.99550 -9.95526 -9.23305 -9.20973 -7.77680 -7.05965 -7.04460 -7.04433 -7.03639 -7.02142 -7.02074 -5.80087 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0.18430 -0.09131 0.11855 -0.13990 -0.08384 0.26176 -0.06160 0.10896 0.16704 -0.10364 0.08564 -0.14160 -0.11575 0.02300 0.08472 -0.48922 -0.36600 -1.50965 -0.52351 0.29555 0.57166 -1.95065 0.16888 -0.61568 -0.47230 -0.26228 0.35526 -0.09291 -0.02718 0.03305 -0.06632 0.01055 0.00107 0.01692 0.01879 0.01443 0.01134 -0.02501 0.00118 -0.00021 -0.02624 0.06039 -0.16269 -0.01022 0.03137 -0.00502 -0.00430 0.00040 0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00015 -0.00007 -0.00012 -0.00017 -0.00044 -0.00011 -0.00012 -0.00023 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00020 -0.00016 0.00000 0.00931 0.01530 -0.01768 -0.00420 -0.04947 0.00932 0.09318 0.02769 -0.09714 0.04153 0.08731 -0.00003 0.03724 -0.00028 -0.06741 -0.20086 0.14778 0.00006 -0.00001 0.03099 -0.00001 0.01184 -0.00001 0.00951 -0.00001 0.03384 0.00000 0.02679 -0.04527 -0.00002 0.01004 0.05968 -0.09580 0.13561 0.00004 -0.03598 -0.07139 0.00001 -0.00524 -0.01174 -0.01346 0.00001 0.05724 -0.01181 0.00001 0.00275 -0.03057 -0.00011 -0.08519 0.10331 0.00839 -0.01813 0.00008 -0.08568 0.11197 0.00002 -0.01344 0.05325 -0.00002 -0.02641 -0.00002 0.09743 0.11025 0.05580 0.00008 0.08758 0.27273 0.00636 -0.06235 0.19709 -0.21786 -0.00050 -0.63070 -1.20300 -0.08981 0.08689 0.45490 0.01167 0.00001 0.01432 -0.03060 0.00000 -0.00144 -0.00461 0.00000 -0.00347 -0.00105 0.01914 0.01204 0.00352 0.01182 -0.00620 0.02178 0.00330 0.00915 0.00053 0.00355 0.00241 0.00054 0.00000 0.00000 0.00006 -0.00014 -0.00060 -0.00050 0.00033 0.00074 0.00358 -0.00002 -0.00005 0.00096 -0.00009 0.00000 -0.00008 0.00016 0.00000 -0.00001 -0.00192 0.00074 0.00000 0.00139 -0.01484 0.00099 -0.00346 0.00009 0.00771 0.01091 0.00671 -0.03542 0.02430 0.05087 -0.00002 0.03487 -0.00011 -0.02863 -0.12217 0.07325 0.00003 -0.00001 0.03117 -0.00001 0.00169 -0.00004 -0.05767 0.00000 -0.01121 -0.00003 0.15810 -0.13744 -0.00004 0.21774 0.08221 -1.16092 1.42901 0.00056 -0.57359 -1.20452 0.00023 0.01642 -0.01821 0.49175 0.00022 0.37420 0.15136 0.00002 -0.07043 0.07194 -0.00047 -0.28019 0.61842 -0.15141 -0.07736 0.00066 -0.68353 0.71493 0.00001 -0.26451 -0.23678 0.00000 -0.21338 -0.00002 0.17457 -0.27093 0.02596 -0.00020 -0.32668 -0.66635 -1.24917 -0.24174 0.13852 0.03065 0.00029 0.79664 2.41901 0.74423 0.10695 -0.14181 0.03242 -0.00003 -0.01824 0.18969 -0.00001 0.00502 0.02283 0.00000 0.02093 0.00140 -0.06288 0.00436 -0.00143 -0.03135 0.06135 -0.15606 -0.02857 0.03588 0.01279 -0.01280 0.00097 0.00036 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 S 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 N 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 H 1S 2S 11 H 1S 2S 12 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 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 S 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97509 1.00929 1.10148 0.91343 1.79643 1.78774 1.80280 0.22736 0.22820 0.22743 0.84821 0.73584 0.92280 0.79962 0.65377 0.95366 0.74386 1.22397 0.97519 1.00938 1.10372 0.91119 1.78242 1.80139 1.80289 0.22865 0.22684 0.22738 0.66739 0.91264 0.92441 0.54727 0.88509 0.94925 0.74116 1.22718 0.97957 1.00626 1.12591 0.80023 1.78667 1.79305 1.81225 0.21277 0.21144 0.20854 0.54684 0.63591 0.87957 0.24574 0.39101 0.90083 1.13255 0.85913 0.97851 0.85723 1.20877 1.08635 1.07159 0.37515 0.28324 0.39063 1.15941 0.83094 0.82596 0.79051 0.92779 0.88338 1.19586 0.21866 0.19794 0.48611 1.17451 0.81417 0.79218 0.11667 0.88873 0.82921 0.78329 0.02045 0.02042 0.16012 1.17434 0.81412 0.73911 0.58617 0.87529 0.83017 0.87852 0.04453 -0.15597 0.24092 1.17424 0.81443 0.73507 0.70250 0.74270 0.98568 0.96222 0.06161 0.21091 0.19504 1.17441 0.81407 0.73636 0.77164 0.78527 0.89458 0.88006 0.01988 0.06178 0.28982 0.50909 0.24650 0.50909 0.24649 0.49943 0.21164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S O N C C C C H H H 0.049016 0.077056 0.495075 -0.243151 -0.516545 0.400247 -0.027203 -0.584384 -0.427868 0.244411 0.244421 0.288927 0.00000 -3.55234751e-01 1.59229441e+00 -2.03250242e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9029 4.0472 -0.0001 4.1467 -66.4855 -76.3767 -73.1352 -6.1417 0.0004 -0.0010 5.5137 -4.3776 -1.1361 -6.1417 0.0004 -0.0010 -95.6737 -13.6137 0.0077 -17.1230 6.1616 0.0021 -28.7996 -10.6553 0.0038 0.0020 -1366.6914 -982.9858 -84.6090 -5.2692 -0.0588 -17.9482 0.0094 -0.0724 0.0190 -397.2274 -258.0853 -180.8551 0.0029 -0.0208 0.8513 0 -1601.7376912 5.826E-9 6.051E-4 4.0992846,-3.2546333,-0.8446513,-4.5661714,0.0003246,-0.0007072 C01 [X(C4H3Cl2N1O1S1)] -0.3552348 1.5922944 -0.0000203 @ 0.000013217 0.000109491 -0.000000978 -0.001291896 -0.000345890 -0.000000174 0.001080309 0.000725582 -0.000001105 0.000702116 0.000409297 -0.000011809 -0.001288546 -0.002132982 -0.000010516 -0.000576801 0.000964619 0.000035905 -0.000196797 0.000421371 -0.000015812 0.000415099 -0.000085666 -0.000000897 0.000982346 -0.000268105 0.000005584 0.000056177 -0.000053994 0.000055988 0.000056273 -0.000053495 -0.000056527 0.000048502 0.000309772 0.000000340 181.01989999999995 AuxInfo=1/0/N:8,7,9,6,1,2,5,4,3/CRV:2.3,3.3,4.3,8.1/rA:12ClClSO1NC3C3CC3HHH/rB:;;;s3;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000147017 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3Cl2NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.01989999999995 0 1 AuxInfo=1/0/N:8,7,9,6,1,2,5,4,3/CRV:2.3,3.3,4.3,8.1/rA:12ClClSO1NC3C3CC3HHH/rB:;;;s3;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-942.inp" -scrdir="/scratch/" chk=000147017-Freq.chk nprocshared=8 mem=21GB #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 000147017 1 2 3 4 5 6 7 8 9 10 11 12 35 35 32 16 14 12 12 12 12 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002101 0.000606 0.009074 0.003207 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.857939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.9183227385 120 264 120 46 46 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 181.01989999999995 AuxInfo=1/0/N:8,7,9,6,1,2,5,4,3/CRV:2.3,3.3,4.3,8.1/rA:12ClClSO1NC3C3CC3HHH/rB:;;;s3;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.500098 0.000000 4.401318 3.082522 0.000000 3.198921 5.286848 3.941123 0.000000 4.028022 4.254272 1.810794 2.352959 0.000000 2.825949 4.139484 2.730574 1.262933 1.411011 0.000000 1.778957 2.836617 2.663892 2.478854 2.350873 1.487598 0.000000 5.347643 5.656568 2.853036 2.927116 1.466950 2.541403 3.767897 0.000000 2.798397 1.779649 1.811784 3.616702 2.513706 2.407613 1.363802 3.955857 0.000000 5.982890 6.017879 3.123693 3.674784 2.134179 3.262843 4.375584 1.104621 4.411107 0.000000 5.982605 6.017844 3.123862 3.674535 2.134174 3.262729 4.375415 1.104622 4.411074 1.807624 0.000000 5.342256 6.292572 3.757121 2.431339 2.064530 2.563054 4.003850 1.103241 4.524627 1.797975 1.797973 0.000000 C4H3Cl2NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 181.01989999999995 AuxInfo=1/0/N:8,7,9,6,1,2,5,4,3/CRV:2.3,3.3,4.3,8.1/rA:12ClClSO1NC3C3CC3HHH/rB:;;;s3;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 1.2477726 0.8926890 0.5221597 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= 2628 NPrTT= 12441 LenC2= 2355 LenP2D= 7711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.11D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1601.51456841611 -1599.42379101789 2.090777398220 -1599.98309177613 -0.559300758240 -1601.65527134428 -1.672179568142 -1601.67739572574 -0.022124381467 -1601.72797112654 -0.050575400794 -1601.73472050456 -0.006749378027 -1601.73691916823 -0.002198663668 -1601.73713625562 -0.000217087393 -1601.73738931543 -0.000253059809 -1601.73748983318 -0.000100517744 -1601.73749806674 -0.000008233565 -1601.73750036309 -0.000002296350 -1601.73768617380 -0.000185810708 -1601.73768628157 -0.000000107772 -1601.73768600529 0.000000276280 -1601.73768630777 -0.000000302478 -1601.73768631606 -0.000000008295 -1601.73768631676 -0.000000000698 -1601.73768631684 -0.000000000079 -1601.73768631685 -0.000000000009 -1601.73768631685 0.000000000002 -1601.73768632 22 1.596861056728e+03 -5.148123080132e+03 1.272606014349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365390. IVT= 63646 IEndB= 63646 NGot= 2818572288 MDV= 2792151213 LenX= 2792151213 LenY= 2792136372 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= 7260 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27331764. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.73D-15 2.56D-09 XBig12= 4.10D+02 1.46D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.73D-15 2.56D-09 XBig12= 2.17D+02 3.66D+00. 36 vectors produced by pass 2 Test12= 8.73D-15 2.56D-09 XBig12= 1.49D+00 2.91D-01. 36 vectors produced by pass 3 Test12= 8.73D-15 2.56D-09 XBig12= 3.21D-03 9.45D-03. 34 vectors produced by pass 4 Test12= 8.73D-15 2.56D-09 XBig12= 5.39D-06 2.97D-04. 10 vectors produced by pass 5 Test12= 8.73D-15 2.56D-09 XBig12= 1.01D-09 4.94D-06. 2 vectors produced by pass 6 Test12= 8.73D-15 2.56D-09 XBig12= 3.31D-13 9.79D-08. 1 vectors produced by pass 7 Test12= 8.73D-15 2.56D-09 XBig12= 3.80D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 191 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.234 -1.581 111.963 -0.008 -0.001 37.063 203.030 -17.846 304.753 -0.016 -0.004 53.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT195S 2017-07-20T10:47:25.000+02:00 -100.75460 -100.73112 -88.17758 -18.75735 -14.08300 -10.03063 -10.02334 -9.99549 -9.95526 -9.23306 -9.20972 -7.77681 -7.05965 -7.04460 -7.04433 -7.03638 -7.02142 -7.02073 -5.80088 -5.79584 -5.78488 -0.97334 -0.90029 -0.84801 -0.81016 -0.75540 -0.69905 -0.65617 -0.55628 -0.53590 -0.46849 -0.44341 -0.44046 -0.43034 -0.39480 -0.39446 -0.37832 -0.35911 -0.35117 -0.31824 -0.31187 -0.30181 -0.28931 -0.24443 -0.23551 -0.21577 -0.10426 -0.09097 -0.06430 -0.04241 0.01090 0.04304 0.08707 0.10428 0.13468 0.15767 0.17026 0.19995 0.21165 0.23528 0.24340 0.26183 0.26807 0.31098 0.34033 0.34718 0.36198 0.38598 0.41199 0.41716 0.43295 0.46311 0.48029 0.51101 0.51649 0.53930 0.55364 0.57815 0.62769 0.64615 0.64911 0.68823 0.70897 0.72578 0.74493 0.77338 0.78258 0.80973 0.86964 0.89566 0.93235 0.95511 1.04292 1.05748 1.08461 1.14095 1.18636 1.29944 1.67688 5.03109 5.07058 5.13904 5.82552 5.82755 5.85329 5.86069 5.88519 5.90068 7.27896 8.73758 8.88176 22.24340 22.49454 22.51743 22.63853 31.42011 41.54215 191.52088 217.62931 217.80103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S O N C C C C H H H 0.049005 0.077103 0.494986 -0.243152 -0.516461 0.400238 -0.027212 -0.584359 -0.427886 0.244405 0.244415 0.288918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl S O N C C C C 0.049005 0.077103 0.494986 -0.243152 -0.516461 0.400238 -0.027212 0.193379 -0.427886 0.00000 -4.82444895e-01 -1.55832799e+00 2.04326023e-05 1.14233557e+02 -1.58138339e+00 1.11963433e+02 -8.45483731e-03 -1.38024153e-03 3.70629016e+01 0.0011 0.0013 0.0022 8.1057 9.1058 11.0310 99.5495 104.0496 128.5413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.5486 104.0421 128.5382 157.7118 205.5875 215.6908 243.1662 298.0535 361.2833 387.7432 443.9137 464.9210 517.9253 696.5753 706.7754 797.7295 896.2911 938.1545 1121.2482 1129.3788 1158.4643 1294.9363 1415.1526 1469.8628 1478.6442 1568.9185 1613.0716 2984.5863 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0.284122e+03 2.453505 5.649404 1 0.262153e+01 0.418554 0.963756 2 0.253341e+01 0.403705 0.929565 3 0.216353e+01 0.335162 0.771740 4 0.187677e+01 0.273410 0.629550 5 0.158931e+01 0.201210 0.463302 6 0.154596e+01 0.189198 0.435646 7 0.144781e+01 0.160711 0.370051 8 0.131118e+01 0.117663 0.270928 9 0.121200e+01 0.083503 0.192273 10 0.118196e+01 0.072604 0.167178 11 0.113301e+01 0.054235 0.124881 12 0.111867e+01 0.048702 0.112139 13 0.108949e+01 0.037223 0.085710 0.100000e+01 0.000000 0.000000 0.972494e+08 7.987887 18.392790 0.113802e+07 6.056149 13.944799 000147017 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2263 -3.9609 0.0001 4.1464 -64.6121 -78.4193 -73.1354 6.6255 -0.0005 -0.0008 7.4435 -6.3637 -1.0798 6.6255 -0.0005 -0.0008 -21.0052 -15.4442 -0.0021 16.5213 -14.7904 0.0003 0.4475 2.6190 -0.0024 0.0020 -1271.8638 -990.8449 -84.6098 20.3257 0.0617 34.0439 0.0030 0.0767 0.0118 -397.6324 -247.1191 -179.0250 0.0001 0.0228 0.4243 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