Gaussian 09 GINC-KIMIK2021 CBGUSER 000253763 EM64L-G09RevD.01 14-Feb-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 143.5709 0 1 AuxInfo=1/0/N:8,5,4,6,7,1,3,2/CRV:1.3,5.3/rA:17ClSOCCCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s7;s4;s4;s5;s5;s6;s6;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8193.inp" -scrdir="/scratch/" chk=000253763.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 000253763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 7 4 6 5 15 5 9 10 11 12 7 13 14 8 16 17 1.7495 1.8104 1.8266 1.4313 0.9847 1.5231 1.1069 1.1087 1.1049 1.1098 1.481 1.1104 1.115 1.3289 1.0826 1.0833 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 4 5 2 2 2 5 5 9 3 3 3 4 4 11 2 2 2 7 7 13 1 1 6 7 7 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 6 15 5 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 6 8 8 16 17 17 103.1075 110.5872 110.2074 110.7807 107.0755 110.9225 111.2594 106.4732 110.4441 109.9756 102.9561 112.4933 111.1924 109.3626 106.1752 109.4446 110.4004 111.4484 113.503 105.8821 113.9745 118.8262 127.1982 123.8439 123.1001 113.0534 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 6 6 6 4 4 4 15 15 15 2 2 2 9 9 9 10 10 10 2 2 13 13 14 14 1 1 6 6 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 5 9 10 7 13 14 4 11 12 3 11 12 3 11 12 3 11 12 1 8 1 8 1 8 16 17 16 17 -82.9824 40.1572 155.8694 145.5643 -94.0271 22.1358 -84.1585 40.5867 157.0489 62.7392 -60.5565 176.3901 -60.3175 176.3868 53.3334 -178.6443 58.06 -64.9933 -108.3188 72.076 132.5795 -47.0258 13.1423 -166.463 0.7297 -179.8972 -179.682 -0.3088 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 80 102 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 17 17 17 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= 2775 NPrTT= 13073 LenC2= 2615 LenP2D= 8686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.25D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00472 0.00601 0.01532 0.02106 0.03055 0.03072 0.03387 0.04921 0.05365 0.05569 0.06224 0.07111 0.07146 0.10916 0.11695 0.12102 0.13561 0.13972 0.14371 0.14831 0.15971 0.17335 0.18680 0.21815 0.22940 0.23856 0.25046 0.26038 0.28793 0.29335 0.31481 0.32179 0.32562 0.32656 0.32773 0.33031 0.33286 0.35383 0.35651 0.36533 0.46166 0.50575 0.51802 0.61088 RFO step: Lambda=-2.18211481D-07. 1 2 3 0.00134429 0.00000159 0.00000000 0.00000107 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.49778 3.58850 3.62671 2.76874 1.87961 2.90273 2.08494 2.08809 2.09636 2.08906 2.82798 2.08216 2.08421 2.55259 2.06489 2.07033 1.74750 1.91182 1.97708 1.88256 1.82982 1.93938 1.93631 1.89363 1.96678 1.94319 1.83265 1.91913 1.90463 1.89405 1.94977 1.88147 1.85105 1.91090 1.94768 1.92121 1.99074 2.06248 2.22997 2.14038 2.08603 2.05677 -1.47330 0.68074 2.69628 2.42665 -1.75640 0.30097 -1.36124 0.80454 2.85080 1.12975 -1.04924 -3.12485 -0.99274 3.11146 1.03585 -3.10102 1.00318 -1.07243 -1.24321 1.90021 2.95715 -0.18262 0.82576 -2.31401 -0.00878 3.13015 3.13092 -0.01334 0.00007 0.00003 -0.00010 -0.00006 -0.00004 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00009 -0.00004 -0.00006 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00006 0.00004 -0.00001 -0.00007 0.00007 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00006 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00009 -0.00010 -0.00052 0.00001 0.00001 -0.00007 -0.00003 0.00005 -0.00002 0.00001 0.00019 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00005 0.00029 -0.00004 -0.00009 -0.00003 -0.00021 0.00008 0.00006 0.00000 -0.00004 0.00003 -0.00016 0.00011 0.00043 0.00018 0.00001 -0.00026 -0.00028 -0.00006 0.00014 0.00004 -0.00018 0.00004 -0.00018 0.00014 0.00036 0.00049 0.00052 -0.00095 -0.00090 -0.00087 -0.00091 -0.00083 -0.00072 0.00027 0.00020 0.00014 0.00013 0.00007 0.00001 0.00019 0.00013 0.00007 0.00106 0.00135 0.00074 0.00103 0.00118 0.00146 -0.00016 0.00013 -0.00046 -0.00017 0.00016 0.00013 -0.00052 0.00004 -0.00010 -0.00027 0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00003 0.00004 -0.00007 0.00000 0.00019 0.00010 0.00014 -0.00001 -0.00039 0.00017 -0.00006 0.00011 -0.00024 -0.00002 0.00022 0.00013 -0.00005 -0.00004 -0.00016 0.00011 0.00030 -0.00029 0.00013 -0.00007 0.00012 -0.00017 0.00005 -0.00004 -0.00038 0.00042 0.00029 0.00059 0.00053 -0.00046 -0.00084 -0.00072 -0.00245 -0.00247 -0.00240 0.00143 0.00153 0.00154 0.00122 0.00132 0.00132 0.00100 0.00110 0.00110 -0.00076 -0.00210 -0.00061 -0.00195 -0.00040 -0.00174 0.00005 -0.00078 0.00144 0.00061 0.00007 0.00003 -0.00104 0.00004 -0.00009 -0.00034 -0.00003 0.00004 -0.00006 0.00005 0.00021 0.00002 0.00005 0.00005 -0.00010 0.00000 0.00014 0.00005 0.00043 -0.00005 -0.00048 0.00014 -0.00027 0.00019 -0.00018 -0.00001 0.00018 0.00015 -0.00021 0.00007 0.00028 0.00029 0.00031 -0.00055 -0.00015 -0.00013 0.00026 -0.00013 -0.00013 -0.00001 -0.00056 0.00056 0.00065 0.00108 0.00105 -0.00141 -0.00174 -0.00159 -0.00336 -0.00330 -0.00312 0.00170 0.00173 0.00168 0.00135 0.00138 0.00133 0.00119 0.00123 0.00117 0.00030 -0.00075 0.00013 -0.00092 0.00077 -0.00028 -0.00011 -0.00064 0.00098 0.00045 3.49785 3.58852 3.62567 2.76878 1.87952 2.90240 2.08491 2.08813 2.09630 2.08912 2.82819 2.08218 2.08427 2.55264 2.06479 2.07032 1.74764 1.91187 1.97751 1.88251 1.82935 1.93952 1.93605 1.89382 1.96660 1.94318 1.83283 1.91929 1.90442 1.89412 1.95004 1.88175 1.85136 1.91035 1.94754 1.92108 1.99100 2.06235 2.22984 2.14038 2.08547 2.05734 -1.47265 0.68183 2.69733 2.42523 -1.75814 0.29938 -1.36460 0.80124 2.84768 1.13145 -1.04750 -3.12317 -0.99139 3.11284 1.03718 -3.09983 1.00440 -1.07126 -1.24291 1.89946 2.95728 -0.18354 0.82653 -2.31429 -0.00889 3.12950 3.13190 -0.01290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000034 0.004986 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.580923e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 7 4 6 5 15 5 9 10 11 12 7 13 14 8 16 17 1.8509 1.899 1.9192 1.4652 0.9946 1.5361 1.1033 1.105 1.1093 1.1055 1.4965 1.1018 1.1029 1.3508 1.0927 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 4 5 2 2 2 5 5 9 3 3 3 4 4 11 2 2 2 7 7 13 1 1 6 7 7 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 6 15 5 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 6 8 8 16 17 17 100.1241 109.5394 113.2783 107.8628 104.8411 111.1185 110.9427 108.4971 112.688 111.3368 105.0032 109.9583 109.1273 108.5212 111.7135 107.8002 106.0576 109.4864 111.5941 110.0772 114.0609 118.1711 127.7679 122.6349 119.5205 117.8444 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 6 6 6 4 4 4 15 15 15 2 2 2 9 9 9 10 10 10 2 2 13 13 14 14 1 1 6 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 5 9 10 7 13 14 4 11 12 3 11 12 3 11 12 3 11 12 1 8 1 8 1 8 16 17 16 -84.4141 39.0038 154.4856 139.0366 -100.6341 17.2443 -77.9935 46.0965 163.3389 64.7298 -60.1168 -179.0405 -56.8799 178.2734 59.3497 -177.6754 57.4779 -61.4458 -71.2308 108.8741 169.432 -10.4632 47.3124 -132.5827 -0.5029 179.3441 179.3886 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 143.5709 AuxInfo=1/0/N:8,5,4,6,7,1,3,2/CRV:1.3,5.3/rA:17ClSOCCCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s7;s4;s4;s5;s5;s6;s6;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.832685 0.000000 3.580819 3.100308 0.000000 4.801423 1.810371 2.427258 0.000000 4.595622 2.739040 1.431313 1.523136 0.000000 2.712890 1.826554 3.069501 2.848427 3.486109 0.000000 1.749498 2.652713 3.791226 4.036066 4.393217 1.481015 0.000000 2.658726 3.295062 5.036093 4.955191 5.473648 2.517799 1.328940 0.000000 5.072813 2.434046 2.709769 1.106893 2.179284 2.876092 4.275266 5.257827 0.000000 5.795659 2.384374 3.393793 1.108654 2.184863 3.772554 4.916593 5.675309 1.774906 0.000000 4.763704 2.972272 2.085660 2.197369 1.104900 4.013396 4.646219 5.594629 3.114268 2.550682 0.000000 5.502987 3.737193 1.998122 2.184862 1.109763 4.392747 5.398617 6.525560 2.498487 2.577984 1.807054 0.000000 3.550859 2.433057 3.960889 3.355570 4.278618 1.110433 2.151554 2.817087 3.098870 4.151958 4.911903 5.076667 0.000000 2.714568 2.449376 2.349931 2.771650 3.081541 1.115025 2.180324 3.423291 2.597815 3.839574 3.800879 3.828353 1.775953 0.000000 2.750035 2.896354 0.984659 2.820091 2.002340 2.765648 3.124700 4.329352 3.272903 3.793213 2.262350 2.821610 3.803142 2.251470 0.000000 2.846820 4.240799 5.745927 5.901121 6.268778 3.509238 2.130840 1.082558 6.265121 6.620375 6.277981 7.335610 3.858215 4.304873 4.935023 0.000000 3.687082 3.321509 5.610973 5.056105 5.836646 2.829043 2.124137 1.083287 5.321554 5.624525 5.980428 6.876415 2.806054 3.884376 5.010963 1.806624 0.000000 2.1204595 0.9448129 0.7019068 -9.93717 -9.92633 -9.90713 -9.19390 -7.68530 -7.01891 -7.00627 -7.00530 -5.70886 -5.70312 -5.69380 -0.94067 -0.82960 -0.75698 -0.70597 -0.66788 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-0.00459 -0.00164 0.04579 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97425 1.01058 1.08514 0.94046 1.80218 1.78647 1.80009 0.22727 0.22821 0.22752 0.91670 0.72096 0.88990 0.95304 0.61219 0.89569 0.74103 1.22737 0.97726 1.00881 1.07045 0.85186 1.79013 1.80163 1.80515 0.21217 0.21085 0.21000 0.59521 0.73605 0.78509 0.31669 0.68345 0.75030 1.13229 0.85956 0.94209 0.89513 1.12004 1.12678 1.21603 0.32207 0.38660 0.44066 1.17427 0.81421 0.72114 0.75403 0.83733 0.92174 0.92106 0.13678 0.20548 0.20107 1.17441 0.81429 0.74861 0.55529 0.86871 0.77314 0.95011 0.14930 0.04847 0.19853 1.17422 0.81418 0.71256 0.82629 0.88628 0.90992 0.90023 0.16407 0.23159 0.17390 1.17448 0.81401 0.76805 0.44734 0.91598 0.79103 0.85324 0.06867 -0.04755 0.07325 1.17435 0.81426 0.75054 0.55459 0.87362 0.91543 0.86391 0.14654 0.19601 0.25339 0.50621 0.22521 0.50541 0.23456 0.51507 0.27422 0.51417 0.26909 0.50609 0.20065 0.49445 0.18803 0.48492 0.15774 0.51301 0.23841 0.51320 0.24391 -0.1234 -1.6997 -0.6181 1.8129 -56.9833 -68.4473 -61.4092 2.1354 0.1781 1.7917 5.2966 -6.1673 0.8707 2.1354 0.1781 1.7917 -10.8866 31.4701 -23.3414 2.3617 -13.8603 -0.7584 -2.8568 10.8419 -5.4062 -3.7469 -1201.2642 -618.5295 -224.2524 -76.9187 -77.6605 -70.0009 -67.7726 -113.0476 -67.0598 -311.2947 -237.0718 -141.3147 -23.8657 -39.8988 -28.2580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.5709 AuxInfo=1/0/N:8,5,4,6,7,1,3,2/CRV:1.3,5.3/rA:17ClSOCCCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s7;s4;s4;s5;s5;s6;s6;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.586771 0.000000 3.401919 3.314940 0.000000 4.530036 1.898950 2.498458 0.000000 4.276811 2.875935 1.465152 1.536060 0.000000 2.814991 1.919171 3.281015 2.927537 3.622992 0.000000 1.850944 2.836875 3.921287 4.150898 4.527640 1.496505 0.000000 2.758860 3.841241 5.266591 5.351769 5.853511 2.557388 1.350773 0.000000 4.890338 2.471558 2.758576 1.103304 2.190430 2.866685 4.273082 5.420089 0.000000 5.472529 2.429378 3.451187 1.104970 2.189471 3.834009 5.053008 6.175069 1.792145 0.000000 4.338084 3.069336 2.135438 2.180234 1.109347 4.153475 4.830098 6.117485 3.104568 2.515908 0.000000 5.262335 3.846155 2.051185 2.166656 1.105484 4.526257 5.523946 6.853951 2.514930 2.526742 1.797740 0.000000 3.774204 2.487995 4.207805 3.467859 4.438364 1.101833 2.133929 2.698359 3.161328 4.233380 5.047857 5.240721 0.000000 2.935615 2.463861 2.523025 2.716061 3.126344 1.102917 2.161210 3.335423 2.453770 3.766108 3.863281 3.889613 1.806877 0.000000 2.453087 3.042257 0.994649 2.836888 2.027513 2.906608 3.213614 4.541770 3.244260 3.813186 2.334406 2.877447 3.955667 2.366288 0.000000 2.902467 4.718479 5.905901 6.248887 6.591543 3.547301 2.147208 1.092690 6.392893 7.080757 6.751938 7.613942 3.784202 4.230977 5.083252 0.000000 3.784745 4.082917 5.903921 5.618097 6.360558 2.816568 2.117363 1.095570 5.561473 6.356394 6.704436 7.320772 2.510654 3.687308 5.290699 1.874173 0.000000 1.9791134 0.9209560 0.7008842 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13073 LenC2= 2604 LenP2D= 8562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.20D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1128.48843252915 -1128.51744580848 -0.029013279334 -1128.68413920705 -0.166693398568 -1128.68410025406 0.000038952987 -1128.70003258155 -0.015932327482 -1128.70047463524 -0.000442053689 -1128.70050963439 -0.000034999158 -1128.70051295880 -0.000003324409 -1128.70070510742 -0.000192148620 -1128.70070523678 -0.000000129354 -1128.70070521613 0.000000020652 -1128.70070526944 -0.000000053320 -1128.70070527131 -0.000000001863 -1128.70070527152 -0.000000000210 -1128.70070527154 -0.000000000020 -1128.70070527153 0.000000000004 -1128.70070527 16 1.125597228718e+03 -3.740707172481e+03 9.515614622800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22493387. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85331617e-02 -6.68731061e-01 -2.43192065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006414916 0.036668125 0.018003463 0.005159739 -0.030476162 0.020576370 0.009247979 0.024353537 -0.001899760 -0.025309451 -0.004133443 -0.012058698 -0.018990242 0.001375748 -0.004521584 0.004501580 0.011120353 -0.031892636 0.003352736 -0.005993853 -0.015411690 0.020703033 -0.015718089 0.007009067 0.000713876 0.001210417 0.002243998 0.001275831 0.001468021 0.000919888 -0.002141797 -0.006260045 0.000703533 -0.000617737 -0.006843189 0.001984334 0.000978926 -0.000590877 0.004906536 0.003983718 -0.006606970 0.006630116 0.004584837 0.001234314 0.003648652 0.002566831 0.006361992 0.006657547 -0.003594943 -0.007169878 -0.007499135 0.036668125 0.012216335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.71971885610 -1128.71974359981 -0.000024743701 -1128.71974336400 0.000000235805 -1128.71974384929 -0.000000485289 -1128.71974391176 -0.000000062470 -1128.71974391916 -0.000000007397 -1128.71974391933 -0.000000000178 -1128.71974391936 -0.000000000030 -1128.71974391936 0.000000000003 -1128.71974392 9 1.124980085919e+03 -3.716982510642e+03 9.401015796214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22492042. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 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 -100.713278 -88.085756 -18.754552 -9.985640 -9.950235 -9.948572 -9.932432 -9.923131 -9.192228 -7.686140 -7.017512 -7.004656 -7.004160 -5.709781 -5.704932 -5.694823 -0.922579 -0.806559 -0.737475 -0.705664 -0.668492 -0.606587 -0.542456 -0.503116 -0.460102 -0.445946 -0.424440 -0.408086 -0.400273 -0.379880 -0.362612 -0.349308 -0.339962 -0.308392 -0.289955 -0.280929 -0.266330 -0.238931 -0.223012 -0.197750 -0.063772 -0.032385 -0.003611 0.022821 0.057158 0.093918 0.103091 0.111042 0.120830 0.144853 0.152118 0.160394 0.165331 0.193291 0.195673 0.203458 0.235529 0.253440 0.274720 0.282803 0.296184 0.303438 0.316176 0.330662 0.335593 0.349898 0.377873 0.391163 0.410605 0.417628 0.512583 0.518490 0.542330 0.605115 0.621359 0.643922 0.666169 0.688266 0.692643 0.742067 0.764134 0.795351 0.822558 0.877469 0.900676 0.917563 0.929525 0.990813 1.007855 1.078315 1.102779 1.134684 1.142355 1.164136 1.195355 1.248625 1.295554 1.623626 5.141680 5.153692 5.222242 5.868902 5.899241 5.957948 7.380345 8.786780 22.326100 22.463190 22.569070 22.612668 22.656093 41.485356 191.614249 217.683277 137.016906 121.096375 29.119027 15.958099 15.960465 15.956584 15.957190 15.955744 21.398155 18.393544 20.479826 20.496449 20.497803 17.453624 17.461042 17.474176 2.530940 2.252278 2.013849 2.039400 1.617600 1.844219 1.762210 1.636859 1.342937 1.267588 1.196811 1.225812 1.387170 1.236771 1.298611 1.730054 1.438263 1.862663 2.174867 2.060498 2.054701 1.691934 2.222608 1.926392 1.651748 2.552717 1.830441 2.074005 1.679899 1.159220 1.257587 1.208472 1.302043 1.433598 1.563021 1.292217 1.330424 1.394934 1.016287 1.346158 1.328508 1.429965 1.308923 1.206636 1.404491 1.441956 1.572155 1.968757 1.383361 1.652307 2.265416 1.824286 2.203104 2.129652 2.602419 2.683082 2.756231 2.650751 2.623166 2.750755 2.533229 2.805771 2.831672 2.732902 3.192775 2.796591 3.067131 2.768113 3.028655 2.844244 3.083216 3.150575 2.809616 2.586769 2.733554 2.708980 3.071271 2.869101 2.766403 3.027848 2.968733 4.804338 13.882059 13.852413 13.880063 16.519410 16.571020 16.513967 29.697922 34.846023 57.398077 57.407738 57.390306 57.386604 57.393839 105.851360 495.151654 561.902673 1.124980085919D+03 PT708.400S 2018-02-14T23:59:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C H H H H H H H H H -0.038512 0.226477 -0.441259 -0.687120 -0.280853 -0.793246 0.141494 -0.542650 0.268575 0.260030 0.210716 0.216740 0.293263 0.317525 0.357346 0.248582 0.242892 0.00000 -9.94857 -9.93243 -9.92313 -9.19223 -7.68614 -7.01751 -7.00466 -7.00416 -5.70978 -5.70493 -5.69482 -0.92258 -0.80656 -0.73747 -0.70566 -0.66849 -0.60659 -0.54246 -0.50312 -0.46010 -0.44595 -0.42444 -0.40809 -0.40027 -0.37988 -0.36261 -0.34931 -0.33996 -0.30839 -0.28996 -0.28093 -0.26633 -0.23893 -0.22301 -0.19775 -0.06377 -0.03239 -0.00361 0.02282 0.05716 0.09392 0.10309 0.11104 0.12083 0.14485 0.15212 0.16039 0.16533 0.19329 0.19567 0.20346 0.23553 0.25344 0.27472 0.28280 0.29618 0.30344 0.31618 0.33066 0.33559 0.34990 0.37787 0.39116 0.41060 0.41763 0.51258 0.51849 0.54233 0.60511 0.62136 0.64392 0.66617 0.68827 0.69264 0.74207 0.76413 0.79535 0.82256 0.87747 0.90068 0.91756 0.92952 0.99081 1.00785 1.07832 1.10278 1.13468 1.14235 1.16414 1.19536 1.24862 1.29555 1.62363 5.14168 5.15369 5.22224 5.86890 5.89924 5.95795 7.38035 8.78678 22.32610 22.46319 22.56907 22.61267 22.65609 41.48536 191.61425 217.68328 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 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 -100.71328 -88.08576 -18.75455 -9.98564 -9.95024 -9.94857 -9.93243 -9.92313 -9.19223 -7.68614 -7.01751 -7.00466 -7.00416 -5.70978 -5.70493 -5.69482 -0.92258 -0.80656 -0.73747 -0.70566 -0.66849 -0.60659 -0.54246 -0.50312 -0.46010 -0.44595 -0.42444 -0.40809 -0.40027 -0.37988 -0.36261 -0.34931 -0.33996 -0.30839 -0.28996 -0.28093 -0.26633 -0.23893 -0.22301 -0.19775 -0.06377 -0.03239 -0.00361 0.02282 0.05716 0.09392 0.10309 0.11104 0.12083 0.14485 0.15212 0.16039 0.16533 0.19329 0.19567 0.20346 0.23553 0.25344 0.27472 0.28280 0.29618 0.30344 0.31618 0.33066 0.33559 0.34990 0.37787 0.39116 0.41060 0.41763 0.51258 0.51849 0.54233 0.60511 0.62136 0.64392 0.66617 0.68827 0.69264 0.74207 0.76413 0.79535 0.82256 0.87747 0.90068 0.91756 0.92952 0.99081 1.00785 1.07832 1.10278 1.13468 1.14235 1.16414 1.19536 1.24862 1.29555 1.62363 5.14168 5.15369 5.22224 5.86890 5.89924 5.95795 7.38035 8.78678 22.32610 22.46319 22.56907 22.61267 22.65609 41.48536 191.61425 217.68328 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00000 -0.00124 -0.00015 0.00001 0.00000 0.00000 0.00000 0.00057 0.02486 -0.01573 0.01837 -0.00396 0.00151 0.00261 -0.00967 0.00091 0.00713 0.00044 0.00192 0.00009 -0.00083 -0.00085 0.00330 0.00007 -0.00003 0.00100 0.00021 -0.00033 0.00008 -0.00011 -0.00026 0.00028 -0.00997 -0.00192 0.00009 0.00473 -0.00102 0.00042 -0.00011 0.00259 -0.00321 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-0.81392 0.36197 -0.34262 0.06561 0.45617 -1.01039 -0.36151 0.21423 0.12174 -0.24218 0.19501 -0.30647 0.40487 0.40319 -1.73714 2.88379 1.75119 -0.14886 -0.09046 -0.07462 -0.08139 0.02663 0.00002 0.04540 0.07247 -0.04155 -0.36652 -0.09749 0.00806 0.08305 -0.06676 0.01091 -0.00469 -0.00779 -0.07557 0.00000 -0.00001 0.00001 -0.00023 -0.00001 -0.00026 0.00005 -0.00030 -0.00009 -0.00013 0.00008 -0.00008 -0.00001 -0.00001 -0.00007 0.00001 0.00012 0.02572 0.01251 -0.05962 0.07160 0.04873 0.02925 -0.13360 0.03981 0.05375 -0.17298 0.02989 -0.02827 -0.04890 0.03948 -0.15578 -0.07406 0.01237 0.02871 0.02309 0.01773 0.00183 0.00397 0.00007 -0.00375 0.08744 0.00595 -0.01315 -0.01196 0.05482 -0.03921 -0.05052 0.00159 0.04762 -0.03678 0.01241 -0.02618 -0.03018 -0.11925 -0.05825 0.04313 0.00746 0.09872 0.09794 0.02536 0.04136 -0.01350 0.03625 -0.06941 0.02229 -0.05426 0.00540 -0.00845 -0.01341 0.10519 -0.08205 -0.04100 -0.03863 0.02243 0.06975 -0.01174 -0.03472 -0.09019 0.01246 -0.12466 -0.02905 0.08492 -0.16779 0.38728 0.25148 -0.09123 0.11568 0.25286 -0.10011 0.08889 0.08482 1.08060 0.25073 0.57825 0.58371 0.29435 -0.04854 -0.01079 0.00274 0.00086 0.00039 -0.00554 0.01723 0.01144 0.00697 0.02180 -0.00197 0.00039 -0.00271 -0.00836 -0.00093 0.00225 0.00126 -0.00012 0.00003 -0.00003 -0.00100 0.00020 0.00204 0.00001 0.00100 -0.00329 0.00038 -0.00054 0.00149 0.00018 0.00020 0.00060 -0.00061 0.00138 0.00157 -0.01471 0.00090 0.03005 0.03259 0.01209 -0.06731 0.01474 0.00832 -0.08212 0.01226 -0.01932 -0.03021 0.02745 -0.12904 -0.06086 0.00434 0.03486 0.03493 0.02662 -0.01136 -0.00418 0.01464 -0.02633 0.12438 -0.00983 0.00166 -0.21010 0.15682 -0.55465 -0.68924 -0.39980 0.19569 -0.31389 0.08568 -0.03249 -0.35533 -1.18933 -0.42247 0.86139 0.10715 1.37346 1.41196 0.32147 0.49740 -0.23273 0.12527 -0.46883 -0.15060 -0.19916 -0.09156 0.43888 -1.31774 1.18454 -1.16554 1.15408 -0.32740 0.08826 -0.57173 0.84359 -1.33523 -0.21859 0.41551 -0.32400 -0.11819 0.10450 0.38432 -1.05882 -0.55831 0.34347 -0.54302 -0.71040 0.23610 -0.13536 -0.18328 -1.89045 0.01834 -2.10739 -2.39488 -0.63875 0.15978 0.09859 0.03667 -0.02573 -0.00226 0.00173 -0.18951 -0.03263 0.24052 -0.02404 -0.00219 -0.05098 0.03701 0.10390 0.00177 -0.00708 0.05062 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22402 0.97460 1.01054 1.08606 0.94341 1.79981 1.79338 1.79422 0.22742 0.22837 0.22825 0.88630 0.80039 0.81159 0.91482 0.80326 0.81443 0.74107 1.22731 0.97815 1.00850 1.07470 0.87602 1.78816 1.80191 1.80419 0.21281 0.21119 0.21056 0.56416 0.73388 0.76651 0.33414 0.73429 0.76321 1.13235 0.85952 0.94466 0.90732 1.09798 1.12641 1.21442 0.31758 0.41233 0.44260 1.17437 0.81421 0.72222 0.76347 0.82701 0.90396 0.90140 0.17155 0.16911 0.20216 1.17444 0.81431 0.74638 0.56991 0.84809 0.77522 0.95312 0.12649 0.05389 0.20386 1.17431 0.81420 0.71408 0.83634 0.87267 0.90225 0.88062 0.17956 0.22285 0.16863 1.17466 0.81398 0.77135 0.46392 0.92549 0.76652 0.78882 -0.03498 0.07547 0.02184 1.17441 0.81429 0.75419 0.57518 0.90660 0.84141 0.87657 0.09606 0.23297 0.27983 0.50822 0.22651 0.50690 0.24146 0.51262 0.27970 0.51452 0.26667 0.50807 0.21604 0.49948 0.19268 0.47854 0.16859 0.50706 0.23876 0.50752 0.25679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C H H H H H H H H H -0.084707 0.169244 -0.455155 -0.649465 -0.265708 -0.765500 0.232924 -0.551503 0.265270 0.251639 0.207675 0.218816 0.275884 0.307841 0.352870 0.254185 0.235688 0.00000 2.40719706e-01 -6.62020128e-01 -5.01746650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6118 -1.6827 -1.2753 2.1982 -52.5978 -70.3442 -62.9512 2.3199 -0.5780 3.0753 9.3666 -8.3798 -0.9868 2.3199 -0.5780 3.0753 16.4041 57.7326 -51.6595 11.0004 -5.4001 -13.4136 3.0733 18.4981 -15.8622 -0.9173 -1176.8850 -593.2118 -327.1612 -30.8013 -89.2839 -25.2844 -69.1698 -123.1243 -67.0571 -318.3830 -265.2283 -147.6597 -13.4027 -48.6172 -15.7546 0 -1128.7197439 3.728E-9 5.648E-5 6.9638411,-6.2301882,-0.7336529,1.7248255,-0.4297416,2.286396 C01 [X(C5H9Cl1O1S1)] 0.2407197 -0.6620201 -0.5017466 @ -0.000007514 0.000029618 0.000077101 0.000090107 0.000014474 -0.000026622 0.000050328 -0.000065588 -0.000047393 -0.000068199 0.000177857 -0.000040177 0.000023075 -0.000059396 0.000020945 -0.000099314 -0.000066845 0.000071150 0.000010562 -0.000084568 -0.000170095 0.000108858 0.000012823 0.000089090 0.000032785 0.000011023 -0.000006581 0.000021173 -0.000010070 0.000016346 0.000020067 0.000014996 -0.000001723 -0.000011596 0.000005561 0.000010875 0.000021127 0.000011850 0.000010639 -0.000002390 0.000015440 -0.000023137 -0.000077776 0.000016412 0.000033319 -0.000049044 -0.000017957 0.000017327 -0.000062249 -0.000005629 -0.000031065 143.5709 AuxInfo=1/0/N:8,5,4,6,7,1,3,2/CRV:1.3,5.3/rA:17ClSOCCCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s7;s4;s4;s5;s5;s6;s6;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000253763 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.5709 0 1 AuxInfo=1/0/N:8,5,4,6,7,1,3,2/CRV:1.3,5.3/rA:17ClSOCCCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s7;s4;s4;s5;s5;s6;s6;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15309.inp" -scrdir="/scratch/" chk=000253763-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 000253763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000250 0.000081 0.051737 0.016786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.517534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 523.1811012591 114 252 114 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.5709 AuxInfo=1/0/N:8,5,4,6,7,1,3,2/CRV:1.3,5.3/rA:17ClSOCCCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s7;s4;s4;s5;s5;s6;s6;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.586771 0.000000 3.401919 3.314939 0.000000 4.530036 1.898950 2.498457 0.000000 4.276811 2.875935 1.465152 1.536061 0.000000 2.814990 1.919171 3.281014 2.927536 3.622993 0.000000 1.850944 2.836876 3.921287 4.150898 4.527641 1.496504 0.000000 2.758861 3.841242 5.266591 5.351768 5.853512 2.557388 1.350773 0.000000 4.890339 2.471558 2.758577 1.103304 2.190432 2.866686 4.273083 5.420089 0.000000 5.472529 2.429378 3.451186 1.104970 2.189470 3.834010 5.053008 6.175070 1.792146 0.000000 4.338085 3.069336 2.135438 2.180235 1.109347 4.153475 4.830099 6.117485 3.104569 2.515908 0.000000 5.262335 3.846155 2.051185 2.166656 1.105484 4.526257 5.523947 6.853952 2.514931 2.526741 1.797739 0.000000 3.774204 2.487995 4.207804 3.467858 4.438365 1.101834 2.133929 2.698359 3.161328 4.233380 5.047857 5.240721 0.000000 2.935615 2.463861 2.523024 2.716061 3.126345 1.102917 2.161210 3.335424 2.453771 3.766108 3.863281 3.889613 1.806877 0.000000 2.453087 3.042256 0.994648 2.836887 2.027513 2.906608 3.213614 4.541770 3.244260 3.813186 2.334406 2.877447 3.955667 2.366288 0.000000 2.902467 4.718479 5.905901 6.248887 6.591544 3.547301 2.147208 1.092690 6.392894 7.080757 6.751939 7.613943 3.784202 4.230977 5.083252 0.000000 3.784745 4.082918 5.903921 5.618097 6.360559 2.816568 2.117362 1.095569 5.561473 6.356395 6.704436 7.320772 2.510654 3.687308 5.290699 1.874172 0.000000 C5H9ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.5709 AuxInfo=1/0/N:8,5,4,6,7,1,3,2/CRV:1.3,5.3/rA:17ClSOCCCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s1s6;s7;s4;s4;s5;s5;s6;s6;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.9791137 0.9209559 0.7008842 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= 2775 NPrTT= 13073 LenC2= 2604 LenP2D= 8562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.20D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1128.51984142115 -1128.52950757842 -0.009666157270 -1128.70550260427 -0.175995025856 -1128.70242901484 0.003073589430 -1128.71661968458 -0.014190669736 -1128.71962226827 -0.003002583690 -1128.71965535956 -0.000033091294 -1128.71966171718 -0.000006357616 -1128.71969918204 -0.000037464862 -1128.71969927609 -0.000000094052 -1128.71969926859 0.000000007508 -1128.71969935615 -0.000000087561 -1128.71969935901 -0.000000002861 -1128.71969935936 -0.000000000351 -1128.71969935940 -0.000000000042 -1128.71969935939 0.000000000008 -1128.71969936 16 1.124980281014e+03 -3.716982964389e+03 9.401018827571e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22492230. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22480634. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.48D-15 1.85D-09 XBig12= 1.83D+02 8.44D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.48D-15 1.85D-09 XBig12= 2.82D+01 1.78D+00. 51 vectors produced by pass 2 Test12= 5.48D-15 1.85D-09 XBig12= 1.54D-01 7.74D-02. 51 vectors produced by pass 3 Test12= 5.48D-15 1.85D-09 XBig12= 5.61D-05 1.24D-03. 30 vectors produced by pass 4 Test12= 5.48D-15 1.85D-09 XBig12= 1.01D-08 1.66D-05. 3 vectors produced by pass 5 Test12= 5.48D-15 1.85D-09 XBig12= 2.16D-12 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 237 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.792 9.733 78.761 -3.319 -4.072 59.189 200.239 24.096 135.376 -8.565 -5.416 104.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.400S 2018-02-15T00:01:28.000+01:00 -100.71328 -88.08574 -18.75455 -9.98564 -9.95023 -9.94857 -9.93243 -9.92313 -9.19223 -7.68612 -7.01751 -7.00465 -7.00416 -5.70977 -5.70492 -5.69480 -0.92258 -0.80656 -0.73747 -0.70566 -0.66849 -0.60658 -0.54245 -0.50311 -0.46010 -0.44594 -0.42444 -0.40808 -0.40027 -0.37988 -0.36261 -0.34931 -0.33996 -0.30839 -0.28995 -0.28092 -0.26633 -0.23893 -0.22301 -0.19774 -0.06377 -0.03238 -0.00361 0.02282 0.05716 0.09393 0.10309 0.11104 0.12084 0.14486 0.15212 0.16040 0.16534 0.19329 0.19567 0.20346 0.23553 0.25340 0.27471 0.28280 0.29618 0.30343 0.31618 0.33067 0.33561 0.34990 0.37791 0.39120 0.41062 0.41764 0.51259 0.51849 0.54235 0.60518 0.62137 0.64395 0.66617 0.68829 0.69267 0.74207 0.76420 0.79536 0.82256 0.87748 0.90068 0.91756 0.92953 0.99081 1.00786 1.07832 1.10278 1.13468 1.14234 1.16414 1.19535 1.24862 1.29555 1.62362 5.14168 5.15369 5.22227 5.86893 5.89927 5.95799 7.38036 8.78678 22.32610 22.46320 22.56908 22.61267 22.65609 41.48536 191.61427 217.68328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O C C C C C H H H H H H H H H -0.084777 0.169267 -0.455165 -0.649447 -0.265694 -0.765642 0.233132 -0.551534 0.265264 0.251630 0.207667 0.218813 0.275895 0.307843 0.352856 0.254189 0.235703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S O C C C C C -0.084777 0.169267 -0.102309 -0.132553 0.160787 -0.181904 0.233132 -0.061642 0.00000 -2.43614146e-02 -8.37094929e-01 2.15247975e-01 1.20792001e+02 9.73295275e+00 7.87613427e+01 -3.31882546e+00 -4.07234506e+00 5.91888941e+01 -15.1740 -13.0568 -0.0025 -0.0021 0.0015 9.6834 43.9283 54.0147 108.6329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7375 53.9048 108.6045 124.8108 164.5391 222.8120 268.8249 353.4128 373.2303 441.2723 476.7073 520.3044 560.0582 615.1844 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