Gaussian 09 GINC-KIMIK2026 CBGUSER 000283877 EM64L-G09RevD.01 26-Mar-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 315.10729999999995 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,17,1,2,9,10,5,6,7,8,3,4/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21ClClSSO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4;s4;;;s3;s4;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25237.inp" -scrdir="/scratch/" chk=000283877.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 000283877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 1 2 3 3 3 4 4 4 9 9 10 11 11 12 12 13 14 14 14 15 16 3 4 5 6 11 7 8 12 17 21 17 13 15 13 16 18 15 16 17 19 20 2.1003 2.1008 1.4239 1.4238 1.7258 1.4244 1.4238 1.7248 1.3739 1.0002 1.2068 1.3999 1.3998 1.3997 1.4004 1.107 1.4047 1.4037 1.4813 1.1052 1.105 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 1 1 1 5 5 6 2 2 2 7 7 8 17 3 3 13 4 4 13 11 11 12 15 15 16 11 11 14 12 12 14 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 11 6 11 11 7 8 12 8 12 12 21 13 15 15 13 16 16 12 18 18 16 17 17 14 19 19 14 20 20 10 14 14 105.7374 105.6028 98.3381 123.5932 110.0314 110.2772 105.4859 105.7656 98.3791 123.5616 110.2194 110.1722 112.427 120.0721 119.7385 120.1894 120.183 119.6214 120.1956 120.0411 119.9712 119.9846 120.2714 118.4366 121.2919 119.6549 120.9881 119.3559 119.6473 120.9403 119.4112 120.8099 110.7257 128.4643 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 1 1 5 5 6 6 2 2 7 7 8 8 21 21 3 3 15 15 3 3 13 13 4 4 16 16 4 4 13 13 16 16 17 17 15 15 17 17 15 15 16 16 3 3 3 3 3 3 4 4 4 4 4 4 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 17 17 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 13 15 13 15 13 15 13 16 13 16 13 16 10 14 12 18 12 18 14 19 14 19 11 18 11 18 14 20 14 20 11 19 11 19 12 20 12 20 9 10 9 10 91.9948 -87.9518 -18.1999 161.8535 -157.8875 22.1659 -92.3539 87.5983 157.656 -22.3917 17.9313 -162.1164 0.2339 -179.821 -179.8075 0.8226 0.1389 -179.231 179.9458 -0.4445 -0.0007 179.6089 179.8357 -0.7945 -0.1163 179.2535 -179.9965 0.4019 -0.0443 -179.6459 -0.1606 -179.7766 179.9901 0.3741 0.183 179.7907 -179.9721 -0.3644 179.5465 -0.5137 -0.3011 179.6387 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-06 107 126 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 21 21 21 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= 8001 NPrTT= 39146 LenC2= 6632 LenP2D= 20483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.73D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.01014 0.01356 0.01726 0.01788 0.01828 0.02034 0.02041 0.02059 0.02082 0.02083 0.02094 0.02321 0.06064 0.07343 0.11415 0.11576 0.13638 0.14098 0.15975 0.15990 0.16003 0.16203 0.19855 0.23538 0.23655 0.24404 0.24761 0.24995 0.24999 0.25000 0.25000 0.25001 0.25026 0.25095 0.25223 0.25698 0.26420 0.31444 0.32975 0.33012 0.33124 0.33218 0.35154 0.41499 0.41539 0.44535 0.45058 0.45642 0.46362 0.47333 0.47999 0.51676 1.07427 1.08364 1.08590 1.08717 RFO step: Lambda=-1.42577610D-07. 1 2 3 0.00158379 0.00000132 0.00000000 0.00000128 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.54762 4.54969 3.05304 3.05165 3.57856 3.05265 3.05285 3.57919 2.63019 1.87965 2.36139 2.65239 2.64421 2.65125 2.64661 2.07203 2.67855 2.67788 2.83071 2.07096 2.06756 1.89509 1.88200 1.71480 2.14020 1.88652 1.89779 1.87942 1.89699 1.71445 2.13955 1.89594 1.89007 1.92641 2.04543 2.06129 2.17627 2.04719 2.05734 2.17848 1.99892 2.14149 2.14239 2.10120 2.05669 2.12528 2.05708 2.13559 2.09040 2.05433 2.12824 2.10048 2.16071 1.94727 2.17521 1.67891 -1.48273 -0.28826 2.83328 -2.64811 0.47343 -1.67890 1.48200 2.65163 -0.47066 0.29126 -2.83103 0.00152 -3.13946 3.10824 -0.00431 -0.01185 -3.12439 -3.10997 0.01517 0.00993 3.13507 -3.10861 0.00392 0.01220 3.12473 3.11011 -0.01432 -0.01059 -3.13501 -0.00740 -3.13299 3.13949 0.01391 0.00769 3.13240 -3.13942 -0.01470 3.13747 -0.00351 0.00125 -3.13972 -0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00029 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 -0.00068 -0.00064 0.00004 0.00001 -0.00024 0.00000 0.00002 -0.00026 -0.00012 -0.00008 -0.00038 0.00004 -0.00010 0.00004 -0.00007 -0.00004 0.00000 0.00005 0.00010 0.00002 0.00000 -0.00008 -0.00029 0.00035 0.00001 0.00000 0.00010 -0.00033 -0.00003 0.00040 0.00000 0.00005 0.00000 0.00035 -0.00012 -0.00006 0.00018 -0.00009 -0.00007 0.00015 -0.00027 0.00009 0.00018 -0.00015 0.00010 0.00005 0.00005 0.00000 -0.00004 0.00005 -0.00002 -0.00002 0.00023 -0.00022 0.00000 0.00177 0.00147 0.00171 0.00142 0.00162 0.00133 -0.00193 -0.00159 -0.00175 -0.00141 -0.00179 -0.00146 0.00008 0.00001 -0.00038 -0.00048 -0.00006 -0.00016 0.00025 0.00034 -0.00008 0.00001 0.00041 0.00050 0.00004 0.00014 -0.00026 -0.00030 0.00011 0.00007 0.00024 0.00015 0.00019 0.00010 -0.00026 -0.00022 -0.00021 -0.00016 0.00026 0.00020 0.00021 0.00015 0.00005 0.00004 0.00000 0.00001 0.00006 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00004 0.00003 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00003 0.00007 0.00008 0.00010 0.00010 0.00008 0.00009 -0.00015 -0.00015 -0.00015 -0.00015 -0.00017 -0.00017 0.00000 -0.00002 0.00009 -0.00007 0.00008 -0.00008 0.00008 -0.00015 0.00008 -0.00014 -0.00011 0.00006 -0.00011 0.00006 -0.00004 0.00016 -0.00004 0.00016 -0.00024 -0.00002 -0.00022 0.00000 0.00022 0.00002 0.00020 0.00000 0.00009 0.00007 0.00011 0.00008 -0.00063 -0.00060 0.00004 0.00002 -0.00019 0.00001 0.00002 -0.00021 -0.00012 -0.00006 -0.00043 0.00007 -0.00005 0.00007 -0.00004 -0.00005 0.00002 0.00004 0.00017 0.00000 -0.00002 -0.00010 -0.00029 0.00037 0.00004 -0.00003 0.00009 -0.00036 -0.00006 0.00045 0.00004 0.00005 -0.00003 0.00035 -0.00012 -0.00006 0.00017 -0.00010 -0.00006 0.00016 -0.00026 0.00010 0.00017 -0.00012 0.00005 0.00007 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00025 -0.00028 0.00003 0.00184 0.00155 0.00181 0.00152 0.00170 0.00141 -0.00208 -0.00174 -0.00190 -0.00156 -0.00196 -0.00163 0.00007 -0.00001 -0.00029 -0.00055 0.00002 -0.00024 0.00032 0.00019 0.00001 -0.00013 0.00030 0.00056 -0.00006 0.00020 -0.00030 -0.00014 0.00007 0.00023 0.00000 0.00013 -0.00003 0.00010 -0.00004 -0.00020 0.00000 -0.00016 0.00035 0.00027 0.00032 0.00023 4.54699 4.54909 3.05307 3.05167 3.57837 3.05266 3.05286 3.57899 2.63007 1.87959 2.36096 2.65246 2.64416 2.65132 2.64657 2.07198 2.67857 2.67792 2.83088 2.07096 2.06754 1.89498 1.88171 1.71517 2.14024 1.88649 1.89788 1.87907 1.89693 1.71490 2.13959 1.89599 1.89004 1.92675 2.04531 2.06123 2.17644 2.04710 2.05727 2.17863 1.99865 2.14160 2.14256 2.10108 2.05674 2.12535 2.05711 2.13557 2.09039 2.05437 2.12822 2.10046 2.16096 1.94698 2.17524 1.68075 -1.48118 -0.28646 2.83480 -2.64641 0.47484 -1.68098 1.48026 2.64974 -0.47221 0.28929 -2.83266 0.00159 -3.13947 3.10795 -0.00486 -0.01182 -3.12463 -3.10965 0.01536 0.00994 3.13495 -3.10830 0.00449 0.01214 3.12493 3.10981 -0.01445 -0.01052 -3.13478 -0.00740 -3.13285 3.13946 0.01401 0.00765 3.13220 -3.13942 -0.01487 3.13782 -0.00324 0.00157 -3.13949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000034 0.006795 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.332038e-08 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 1 2 3 3 3 4 4 4 9 9 10 11 11 12 12 13 14 14 14 15 16 3 4 5 6 11 7 8 12 17 21 17 13 15 13 16 18 15 16 17 19 20 2.4065 2.4076 1.6156 1.6149 1.8937 1.6154 1.6155 1.894 1.3918 0.9947 1.2496 1.4036 1.3993 1.403 1.4005 1.0965 1.4174 1.4171 1.4979 1.0959 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 6 2 2 2 7 7 8 17 3 3 13 4 4 13 11 11 12 15 15 16 11 11 14 12 12 14 9 9 10 3 3 3 3 3 3 4 4 4 4 4 4 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 11 6 11 11 7 8 12 8 12 12 21 13 15 15 13 16 16 12 18 18 16 17 17 14 19 19 14 20 20 10 14 14 108.5804 107.8304 98.251 122.6245 108.0896 108.7353 107.6831 108.6896 98.2306 122.5872 108.6294 108.2932 110.3749 117.1945 118.1033 124.6912 117.2956 117.8767 124.8175 114.5295 122.6986 122.7499 120.3901 117.8395 121.7697 117.8619 122.3604 119.771 117.7047 121.9394 120.3486 123.7995 111.5703 124.6302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1 1 5 5 6 6 2 2 7 7 8 8 21 21 3 3 15 15 3 3 13 13 4 4 16 16 4 4 13 13 16 16 17 17 15 15 17 17 15 15 16 3 3 3 3 3 3 4 4 4 4 4 4 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 17 17 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 13 15 13 15 13 15 13 16 13 16 13 16 10 14 12 18 12 18 14 19 14 19 11 18 11 18 14 20 14 20 11 19 11 19 12 20 12 20 9 10 9 96.1944 -84.9544 -16.5162 162.335 -151.7258 27.1254 -96.1937 84.9123 151.9275 -26.9666 16.6878 -162.2062 0.087 -179.8781 178.0888 -0.2469 -0.6787 -179.0145 -178.1884 0.8693 0.5688 179.6265 -178.11 0.2248 0.6992 179.034 178.1961 -0.8203 -0.6067 -179.6231 -0.4239 -179.5069 179.8798 0.7968 0.4406 179.4734 -179.8753 -0.8425 179.7637 -0.201 0.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.10729999999995 AuxInfo=1/0/N:15,16,13,14,11,12,17,1,2,9,10,5,6,7,8,3,4/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21ClClSSO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4;s4;;;s3;s4;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018197 0.000000 2.100269 6.087193 0.000000 6.080034 2.100754 5.416616 0.000000 2.839203 6.180461 1.423948 5.393367 0.000000 2.836684 7.297737 1.423756 6.533978 2.509611 0.000000 7.291694 2.835459 6.532377 1.424359 6.616846 7.505512 0.000000 6.172709 2.839996 5.396779 1.423760 4.999335 6.622584 2.509607 0.000000 6.910687 5.726729 6.336690 5.170577 7.339000 6.499913 4.862053 6.443220 0.000000 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74389 1.22395 0.97458 1.01230 1.09142 0.91717 1.80155 1.80185 1.78432 0.22768 0.22748 0.22904 0.90513 0.91093 0.68100 0.97537 0.97262 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AuxInfo=1/0/N:15,16,13,14,11,12,17,9,10,5,6,7,8,3,4;1;2/E:(1,2)(5,6)(10,11,12,13)(14,15);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1,13.1,14.3,15.3;;/rA:21Cl0Cl0S3S3O1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;;;s3;s3;s4;s4;;;s3;s4;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578907 0.000000 2.406496 6.549406 0.000000 6.549474 2.407592 5.639432 0.000000 3.298339 6.625283 1.615598 5.559147 0.000000 3.283123 7.905180 1.614864 6.850917 2.833920 0.000000 7.903422 3.281570 6.850090 1.615393 6.890321 7.859084 0.000000 6.633126 3.301364 5.566805 1.615497 5.024748 6.896717 2.833790 0.000000 7.194524 5.967022 6.513078 5.346285 7.618246 6.685054 5.034492 6.764229 0.000000 6.115036 7.201999 5.497966 6.530493 6.903047 5.206147 6.659628 7.665794 2.331036 0.000000 3.268837 5.120918 1.893693 4.111730 2.845377 2.856279 5.167782 4.473027 4.802649 4.275212 0.000000 5.119982 3.269472 4.110293 1.894028 4.464445 5.168341 2.855099 2.849208 4.157040 4.846160 2.360824 0.000000 4.021132 4.022375 2.825876 2.827165 3.076185 4.072608 4.072964 3.084211 5.065890 5.152837 1.403586 1.402982 0.000000 5.047366 5.044268 4.155658 4.153161 5.236527 4.538238 4.530861 5.239046 2.390409 2.435728 2.412636 2.411423 2.862273 0.000000 3.883019 5.588678 2.835560 4.679008 4.101722 3.152220 5.404731 5.404752 3.691648 2.878818 1.399256 2.785323 2.482655 1.417425 0.000000 5.591659 3.880686 4.681637 2.833622 5.400966 5.410782 3.145067 4.103697 2.757201 3.703135 2.788287 1.400528 2.484679 1.417073 2.459559 0.000000 6.042474 6.094961 5.325286 5.377236 6.563779 5.367917 5.434636 6.604884 1.391839 1.249594 3.773560 3.805169 4.359615 1.497948 2.497203 2.546994 0.000000 4.127986 4.131124 2.961006 2.964056 2.627418 4.399817 4.403210 2.638466 6.135498 6.228101 2.198884 2.198862 1.096471 3.958604 3.477777 3.479834 5.455881 0.000000 3.877559 6.604703 2.972737 5.774708 4.458971 2.756277 6.458936 6.462637 4.050720 2.556569 2.190998 3.881175 3.475621 2.180070 1.095907 3.449454 2.687218 4.384757 0.000000 6.606714 3.866872 5.775536 2.960455 6.454423 6.465666 2.737995 4.448852 2.409639 4.025737 3.882335 2.186279 3.472473 2.184468 3.451777 1.094106 2.778196 4.380469 4.353521 0.000000 7.898135 6.851372 7.287237 6.315316 8.471697 7.309322 5.910266 7.748358 0.994668 2.435585 5.660876 5.149943 6.023368 3.262927 4.452570 3.750826 1.972455 7.102089 4.625977 3.360896 0.000000 0.3285297 0.2082884 0.1539568 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= 201 201 202 202 202 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 8001 NPrTT= 39146 LenC2= 6513 LenP2D= 19967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.50D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 199 199 199 200 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2434.13899498742 -2433.37709269165 0.761902295764 -2434.55404630476 -1.176953613111 -2432.12674760612 2.427298698638 -2434.97450851880 -2.847760912678 -2435.01892085763 -0.044412338830 -2435.07259925309 -0.053678395460 -2435.07560641721 -0.003007164117 -2435.07689123763 -0.001284820424 -2435.07709345107 -0.000202213434 -2435.07712816891 -0.000034717846 -2435.07713420081 -0.000006031899 -2435.07713516233 -0.000000961520 -2435.07695855576 0.000176606567 -2435.07695813098 0.000000424787 -2435.07695851066 -0.000000379679 -2435.07695892776 -0.000000417101 -2435.07695897852 -0.000000050767 -2435.07695898350 -0.000000004977 -2435.07695898375 -0.000000000250 -2435.07695898376 -0.000000000012 -2435.07695898378 -0.000000000015 -2435.07695898 22 2.430972958850e+03 -9.393134910641e+03 2.710693986680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 939524096 MDV= 693937595 LenX= 693937595 LenY= 693893054 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.95895795e-01 -1.76365309e+00 1.08203039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 0.012271168 0.008359870 0.080860885 -0.011872020 0.008985011 0.080727667 -0.078938378 -0.038422086 0.075536274 0.074695767 -0.045544300 0.075530080 -0.024493524 0.198656314 -0.081941563 0.151069701 -0.136137794 -0.073251101 -0.160513945 -0.122994893 -0.073978496 0.040222943 0.196683108 -0.081137479 -0.027268476 -0.006451319 0.000819380 0.061835505 -0.032776884 0.001692313 -0.062383924 -0.034578740 -0.000506356 0.060367538 -0.039565518 -0.000407411 0.000840815 0.023493963 -0.001591953 0.003846298 0.005056114 -0.001766598 0.013534317 -0.007105800 0.000773109 -0.016134469 -0.005214705 0.000766104 -0.041759265 0.020780010 -0.001168069 -0.000148490 -0.005250516 0.000181895 -0.004472629 0.002389747 -0.000262648 0.005957590 0.003025263 -0.000326330 0.003343478 0.006613154 -0.000549700 0.198656314 0.062545944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2435.26849785874 -2435.26852327733 -0.000025418592 -2435.26852147593 0.000001801394 -2435.26852364556 -0.000002169629 -2435.26852373328 -0.000000087712 -2435.26852386045 -0.000000127176 -2435.26852388247 -0.000000022019 -2435.26852388272 -0.000000000252 -2435.26852388279 -0.000000000064 -2435.26852388280 -0.000000000013 -2435.26852388281 -0.000000000016 -2435.26852388 11 2.427479788101e+03 -9.166724222334e+03 2.600673092003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 939524096 MDV= 693937595 LenX= 693937595 LenY= 693893054 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722460 -100.721995 -88.357565 -88.357103 -18.863285 -18.845332 -18.844992 -18.844559 -18.844490 -18.820052 -10.095423 -10.037644 -10.037475 -10.017229 -10.014035 -10.007866 -10.007609 -9.199550 -9.199078 -7.949404 -7.948944 -7.025969 -7.025523 -7.011883 -7.011822 -7.011396 -7.011342 -5.969673 -5.969210 -5.967408 -5.966952 -5.966096 -5.965634 -1.070775 -1.043239 -1.042670 -0.992148 -0.957702 -0.957157 -0.891344 -0.803404 -0.799129 -0.760995 -0.756032 -0.698246 -0.695247 -0.682961 -0.613658 -0.599657 -0.558831 -0.525486 -0.508003 -0.498366 -0.495272 -0.483823 -0.479424 -0.465038 -0.461894 -0.458133 -0.456539 -0.427635 -0.421730 -0.416210 -0.388204 -0.336915 -0.331105 -0.325289 -0.323047 -0.321721 -0.318969 -0.317068 -0.315935 -0.311507 -0.310788 -0.307723 -0.292198 -0.290088 -0.288769 -0.288145 -0.288001 -0.221150 -0.215671 -0.162894 -0.148291 -0.125192 -0.090124 -0.080039 -0.060089 -0.054896 -0.044356 -0.035141 -0.003078 0.026277 0.063909 0.090148 0.096006 0.108616 0.135403 0.146571 0.169036 0.190582 0.193285 0.217258 0.221537 0.229885 0.253471 0.261319 0.278745 0.284270 0.294237 0.302310 0.309614 0.329777 0.336375 0.342907 0.350839 0.368607 0.377463 0.391653 0.407132 0.408995 0.430200 0.438581 0.446403 0.479508 0.480876 0.498538 0.515232 0.527291 0.533284 0.558718 0.566339 0.569512 0.576904 0.584992 0.590416 0.597812 0.609795 0.615320 0.621490 0.641431 0.651072 0.676084 0.677687 0.683458 0.700361 0.705578 0.719465 0.720240 0.733753 0.748784 0.753807 0.761125 0.764309 0.774888 0.784700 0.801846 0.809898 0.820659 0.824300 0.853637 0.913848 0.932145 0.970601 0.982702 1.029079 1.046231 1.085937 1.225084 1.247980 1.292509 1.309611 1.364039 1.395176 1.418310 1.537746 1.666186 4.975953 4.980425 4.995501 5.013718 5.014671 5.039050 5.849555 5.850476 5.852652 5.854965 5.879898 5.885530 7.205069 7.275084 8.502943 8.507734 22.169150 22.409296 22.466870 22.511770 22.600271 22.615029 22.696308 41.330185 41.336390 41.351395 41.359475 41.409034 41.487004 191.428847 191.513496 217.353935 217.359223 137.017394 137.017393 121.098063 121.098068 29.115950 29.118010 29.118130 29.118010 29.118108 29.116884 15.956458 15.952925 15.953040 15.953460 15.953905 15.953107 15.953383 21.400157 21.400166 18.405988 18.405972 20.480782 20.480758 20.499371 20.499448 20.499394 20.499475 17.467353 17.467345 17.474136 17.474117 17.477776 17.477775 2.515598 2.656865 2.660551 2.844669 2.884973 2.885388 1.579264 1.965761 1.781406 2.949896 2.922727 2.603427 2.453963 1.961395 2.288351 2.154508 1.638516 1.536508 1.786583 1.884572 1.703354 2.035989 2.211634 2.523529 2.586091 1.509349 2.561756 1.633694 1.573894 1.352766 2.333921 1.480570 1.809933 2.241613 2.046586 2.291028 2.276527 2.141673 2.352377 2.363120 2.362025 2.352031 2.343372 2.320045 2.437497 2.450256 2.468044 3.129835 3.068788 1.816649 2.040236 3.068896 2.946401 2.809200 2.434670 2.848078 2.885143 2.975316 1.631987 1.984973 1.572112 1.984879 1.718568 2.101872 1.461804 1.757827 2.052095 1.718299 1.576434 1.498535 1.339765 1.322534 1.622121 1.650688 1.716613 1.786826 1.726364 2.000200 2.183246 1.835803 2.471749 2.604261 2.597234 2.274984 1.950477 2.297104 1.556160 2.287404 2.454586 2.476727 2.767703 2.831301 2.806646 3.056050 2.509157 2.447589 3.281450 3.101474 3.007894 2.710110 2.424313 2.506259 2.296953 2.341486 2.674205 2.745488 2.670327 2.664246 3.016620 3.093551 3.052388 3.051562 2.745986 2.824035 2.905351 2.892607 2.996212 2.727215 2.620629 2.748344 2.942171 3.080371 2.579287 2.813742 2.967052 2.790396 2.785991 2.805118 2.900258 2.966013 3.119749 3.080505 3.175743 3.112954 2.960515 2.863918 2.824126 4.740604 4.848410 3.049622 4.731446 4.866124 4.828289 5.170439 13.835420 13.844392 13.844783 13.839806 13.889047 13.880007 16.513585 16.513509 16.515342 16.518358 16.538065 16.540039 29.687904 29.734325 34.687609 34.689874 57.408745 57.406762 57.408184 57.401099 57.394564 57.400138 57.385582 105.858213 105.857584 105.856093 105.854462 105.853467 105.841584 495.241758 495.335301 561.550319 561.556130 2.427479788101D+03 PT2226S 2018-03-26T21:40:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S S O O O O O O C C C C C C C H H H H -0.071383 -0.072625 0.885744 0.884264 -0.462801 -0.460616 -0.462355 -0.462270 -0.442366 -0.190202 -0.086111 -0.088467 -0.188621 0.330723 -0.337409 -0.286781 0.132501 0.320599 0.320990 0.331634 0.405553 0.00000 -18.84533 -18.84499 -18.84456 -18.84449 -18.82005 -10.09542 -10.03764 -10.03748 -10.01723 -10.01404 -10.00787 -10.00761 -9.19955 -9.19908 -7.94940 -7.94894 -7.02597 -7.02552 -7.01188 -7.01182 -7.01140 -7.01134 -5.96967 -5.96921 -5.96741 -5.96695 -5.96610 -5.96563 -1.07077 -1.04324 -1.04267 -0.99215 -0.95770 -0.95716 -0.89134 -0.80340 -0.79913 -0.76099 -0.75603 -0.69825 -0.69525 -0.68296 -0.61366 -0.59966 -0.55883 -0.52549 -0.50800 -0.49837 -0.49527 -0.48382 -0.47942 -0.46504 -0.46189 -0.45813 -0.45654 -0.42764 -0.42173 -0.41621 -0.38820 -0.33691 -0.33110 -0.32529 -0.32305 -0.32172 -0.31897 -0.31707 -0.31593 -0.31151 -0.31079 -0.30772 -0.29220 -0.29009 -0.28877 -0.28815 -0.28800 -0.22115 -0.21567 -0.16289 -0.14829 -0.12519 -0.09012 -0.08004 -0.06009 -0.05490 -0.04436 -0.03514 -0.00308 0.02628 0.06391 0.09015 0.09601 0.10862 0.13540 0.14657 0.16904 0.19058 0.19329 0.21726 0.22154 0.22988 0.25347 0.26132 0.27875 0.28427 0.29424 0.30231 0.30961 0.32978 0.33638 0.34291 0.35084 0.36861 0.37746 0.39165 0.40713 0.40899 0.43020 0.43858 0.44640 0.47951 0.48088 0.49854 0.51523 0.52729 0.53328 0.55872 0.56634 0.56951 0.57690 0.58499 0.59042 0.59781 0.60980 0.61532 0.62149 0.64143 0.65107 0.67608 0.67769 0.68346 0.70036 0.70558 0.71946 0.72024 0.73375 0.74878 0.75381 0.76113 0.76431 0.77489 0.78470 0.80185 0.80990 0.82066 0.82430 0.85364 0.91385 0.93215 0.97060 0.98270 1.02908 1.04623 1.08594 1.22508 1.24798 1.29251 1.30961 1.36404 1.39518 1.41831 1.53775 1.66619 4.97595 4.98043 4.99550 5.01372 5.01467 5.03905 5.84956 5.85048 5.85265 5.85496 5.87990 5.88553 7.20507 7.27508 8.50294 8.50773 22.16915 22.40930 22.46687 22.51177 22.60027 22.61503 22.69631 41.33019 41.33639 41.35139 41.35948 41.40903 41.48700 191.42885 191.51350 217.35393 217.35922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74389 1.22395 0.97472 1.01285 1.09296 0.93618 1.80169 1.80216 1.78135 0.22850 0.22835 0.23121 0.89757 0.90499 0.61976 1.01068 1.01669 0.65280 0.74389 1.22395 0.97471 1.01286 1.09270 0.93649 1.80169 1.80211 1.78140 0.22850 0.22838 0.23120 0.89768 0.90414 0.62043 1.01084 1.01719 0.65410 0.74109 1.22730 0.97843 1.00516 1.15186 0.63375 1.79696 1.79612 1.79711 0.20896 0.20809 0.21072 0.70250 0.70189 0.67867 0.41744 0.27293 0.57775 0.74109 1.22730 0.97845 1.00514 1.15180 0.63499 1.79685 1.79621 1.79710 0.20886 0.20820 0.21072 0.70232 0.70178 0.67850 0.39958 0.29133 0.57748 1.13293 0.85878 0.99307 1.01195 1.23192 0.89165 1.11324 0.47939 0.30257 0.42095 1.13294 0.85878 0.99320 1.01278 1.08109 1.06299 1.09112 0.39639 0.39638 0.40690 1.13293 0.85879 0.99278 1.01270 1.05024 1.09349 1.09220 0.38142 0.41290 0.40824 1.13293 0.85878 0.99322 1.01190 1.21581 0.90813 1.11252 0.47145 0.31041 0.42043 1.13234 0.85940 0.95221 0.89173 1.11731 1.07087 1.26339 0.34365 0.28936 0.50863 1.13257 0.85910 0.98021 0.86167 1.13208 1.22419 1.00909 0.29484 0.35310 0.36498 1.17447 0.81384 0.75279 0.60307 0.79981 0.91860 0.84660 -0.04961 -0.05875 0.26315 1.17447 0.81382 0.75267 0.60632 0.81303 0.90391 0.84666 -0.05090 -0.05865 0.26366 1.17437 0.81395 0.75680 0.57857 0.88457 0.99358 0.73633 -0.09023 0.20173 0.16509 1.17437 0.81393 0.76141 0.43871 0.91825 0.89253 0.79213 -0.25413 -0.06038 0.23146 1.17439 0.81390 0.75756 0.59884 0.96926 0.92010 0.71673 0.15520 0.03896 0.16460 1.17439 0.81389 0.75763 0.59920 0.97687 0.91177 0.71790 0.17498 -0.01628 0.16727 1.17460 0.81390 0.80609 0.21527 0.80477 0.91272 0.73636 0.08454 0.14143 0.16665 0.49338 0.16488 0.49673 0.17290 0.49810 0.16803 0.46608 0.12639 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S S O O O O O O C C C C C C C H H H H -0.160302 -0.162281 0.893277 0.892278 -0.436452 -0.432548 -0.435698 -0.435585 -0.428888 -0.211822 -0.063963 -0.064997 -0.214758 0.291716 -0.309551 -0.277630 0.143679 0.341746 0.330370 0.333875 0.407536 0.00000 -6.36691594e-01 -1.96580314e+00 -1.07259849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6183 -4.9966 -0.2726 5.2592 -156.3687 -128.0073 -132.5330 9.9497 -0.4113 -0.3343 -17.3990 10.9624 6.4367 9.9497 -0.4113 -0.3343 -8.3926 -233.7975 -81.6284 -49.6187 -78.8294 -17.0474 -1.3395 -54.6206 -15.9991 2.1660 -5380.6704 -2705.7783 -892.0726 51.4903 -8.3207 293.8351 -83.7036 -6.7872 -103.8618 -1371.7605 -1035.7494 -654.7843 -41.1163 -11.3765 12.4996 0 -2435.2685239 6.744E-9 5.994E-5 -12.9357478,8.1502512,4.7854966,7.3973482,-0.3058277,-0.2485472 C01 [X(C7H4Cl2O6S2)] -0.6366916 -1.9658031 -0.1072598 @ 0.000003604 -0.000002064 -0.000045127 -0.000002420 -0.000002008 -0.000036800 -0.000036695 -0.000018917 0.000024196 0.000033802 -0.000021183 0.000031654 0.000001411 0.000012161 0.000016729 0.000012534 -0.000004156 0.000001551 -0.000008413 0.000001488 0.000016852 -0.000002646 0.000007864 0.000023906 0.000057511 0.000017166 -0.000010658 -0.000231677 0.000177427 -0.000020368 -0.000004309 -0.000051507 0.000007473 -0.000006193 -0.000049815 0.000008146 0.000003945 0.000108683 -0.000028758 -0.000015675 0.000003356 -0.000007212 0.000018870 0.000027642 -0.000001082 -0.000020586 0.000027444 0.000006750 0.000212252 -0.000244994 0.000016707 0.000001150 -0.000013627 0.000013645 0.000000355 0.000003628 -0.000007287 0.000001892 0.000004472 -0.000002960 -0.000018712 0.000016940 -0.000007353 315.10729999999995 AuxInfo=1/0/N:15,16,13,14,11,12,17,9,10,5,6,7,8,3,4;1;2/E:(1,2)(5,6)(10,11,12,13)(14,15);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1,13.1,14.3,15.3;;/rA:21Cl0Cl0S3S3O1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;;;s3;s3;s4;s4;;;s3;s4;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000283877 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H4Cl2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.10729999999995 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,17,9,10,5,6,7,8,3,4;1;2/E:(1,2)(5,6)(10,11,12,13)(14,15);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1,13.1,14.3,15.3;;/rA:21Cl0Cl0S3S3O1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;;;s3;s3;s4;s4;;;s3;s4;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25866.inp" -scrdir="/scratch/" chk=000283877-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 000283877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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| 0.000275 0.000068 0.155133 0.035300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1703.3027897007 210 472 210 80 80 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 21 21 21 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 0 315.10729999999995 AuxInfo=1/0/N:15,16,13,14,11,12,17,9,10,5,6,7,8,3,4;1;2/E:(1,2)(5,6)(10,11,12,13)(14,15);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1,13.1,14.3,15.3;;/rA:21Cl0Cl0S3S3O1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;;;s3;s3;s4;s4;;;s3;s4;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578907 0.000000 2.406496 6.549406 0.000000 6.549473 2.407592 5.639432 0.000000 3.298340 6.625283 1.615598 5.559147 0.000000 3.283124 7.905180 1.614864 6.850916 2.833919 0.000000 7.903422 3.281570 6.850090 1.615392 6.890321 7.859084 0.000000 6.633125 3.301364 5.566805 1.615498 5.024748 6.896717 2.833789 0.000000 7.194524 5.967022 6.513078 5.346284 7.618246 6.685054 5.034491 6.764228 0.000000 6.115036 7.202000 5.497966 6.530493 6.903048 5.206147 6.659628 7.665794 2.331036 0.000000 3.268837 5.120919 1.893693 4.111730 2.845377 2.856279 5.167782 4.473028 4.802649 4.275212 0.000000 5.119981 3.269472 4.110292 1.894028 4.464445 5.168340 2.855099 2.849208 4.157040 4.846160 2.360824 0.000000 4.021132 4.022375 2.825876 2.827164 3.076185 4.072608 4.072963 3.084211 5.065889 5.152838 1.403587 1.402981 0.000000 5.047367 5.044268 4.155658 4.153160 5.236527 4.538238 4.530860 5.239045 2.390409 2.435728 2.412636 2.411423 2.862273 0.000000 3.883019 5.588678 2.835560 4.679009 4.101723 3.152220 5.404731 5.404752 3.691647 2.878818 1.399256 2.785323 2.482656 1.417426 0.000000 5.591660 3.880686 4.681637 2.833622 5.400966 5.410782 3.145066 4.103696 2.757201 3.703136 2.788287 1.400528 2.484679 1.417073 2.459559 0.000000 6.042474 6.094961 5.325286 5.377235 6.563780 5.367918 5.434635 6.604883 1.391838 1.249595 3.773560 3.805169 4.359615 1.497948 2.497202 2.546993 0.000000 4.127986 4.131124 2.961005 2.964056 2.627418 4.399816 4.403210 2.638466 6.135498 6.228101 2.198884 2.198862 1.096471 3.958603 3.477777 3.479834 5.455880 0.000000 3.877559 6.604703 2.972737 5.774709 4.458971 2.756276 6.458937 6.462638 4.050720 2.556570 2.190998 3.881175 3.475622 2.180071 1.095907 3.449455 2.687219 4.384756 0.000000 6.606713 3.866872 5.775536 2.960455 6.454423 6.465665 2.737995 4.448852 2.409639 4.025737 3.882335 2.186279 3.472472 2.184468 3.451777 1.094105 2.778196 4.380469 4.353521 0.000000 7.898135 6.851373 7.287238 6.315316 8.471698 7.309323 5.910266 7.748358 0.994669 2.435585 5.660876 5.149943 6.023368 3.262927 4.452570 3.750826 1.972456 7.102090 4.625978 3.360897 0.000000 C7H4Cl2O6S2 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 0 315.10729999999995 AuxInfo=1/0/N:15,16,13,14,11,12,17,9,10,5,6,7,8,3,4;1;2/E:(1,2)(5,6)(10,11,12,13)(14,15);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1,13.1,14.3,15.3;;/rA:21Cl0Cl0S3S3O1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;;;s3;s3;s4;s4;;;s3;s4;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3285297 0.2082884 0.1539568 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= 8001 NPrTT= 39146 LenC2= 6513 LenP2D= 19967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.50D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 200 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2434.24651495728 -2432.79039218947 1.456122767807 -2432.56258387917 0.227808310303 -2426.83268810649 5.729895772682 -2432.26696449228 -5.434276385791 -2434.94730403809 -2.680339545818 -2435.03704872480 -0.089744686704 -2435.19241758924 -0.155368864443 -2435.23150456341 -0.039086974171 -2435.25736372244 -0.025859159023 -2435.26686972685 -0.009506004415 -2435.26755067503 -0.000680948176 -2435.26829536830 -0.000744693275 -2435.26843217457 -0.000136806268 -2435.26844820881 -0.000016034237 -2435.26845209727 -0.000003888463 -2435.26845474374 -0.000002646471 -2435.26845118915 0.000003554595 -2435.26845423875 -0.000003049604 -2435.26845475179 -0.000000513039 -2435.26845513870 -0.000000386911 -2435.26845523864 -0.000000099943 -2435.26845524163 -0.000000002986 -2435.26845524216 -0.000000000534 -2435.26845524235 -0.000000000191 -2435.26845524240 -0.000000000052 -2435.26845524241 -0.000000000011 -2435.26845524242 -0.000000000005 -2435.26845524 28 2.427479594915e+03 -9.166723493282e+03 2.600672653423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283698. IVT= 153748 IEndB= 153748 NGot= 939524096 MDV= 693937259 LenX= 693937259 LenY= 693892718 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= 22155 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250136658. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.58D-14 1.52D-09 XBig12= 1.20D+03 2.05D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.58D-14 1.52D-09 XBig12= 9.77D+02 6.24D+00. 63 vectors produced by pass 2 Test12= 1.58D-14 1.52D-09 XBig12= 8.92D+00 7.60D-01. 63 vectors produced by pass 3 Test12= 1.58D-14 1.52D-09 XBig12= 3.62D-02 2.71D-02. 63 vectors produced by pass 4 Test12= 1.58D-14 1.52D-09 XBig12= 2.55D-05 5.16D-04. 26 vectors produced by pass 5 Test12= 1.58D-14 1.52D-09 XBig12= 5.63D-09 5.96D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.52D-09 XBig12= 1.09D-12 9.10D-08. 1 vectors produced by pass 7 Test12= 1.58D-14 1.52D-09 XBig12= 1.22D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 345 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.991 -1.991 190.291 -0.037 -1.154 145.918 453.222 -15.197 509.466 -1.080 -1.040 565.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1241.900S 2018-03-26T21:45:41.000+02:00 -100.72247 -100.72200 -88.35757 -88.35711 -18.86328 -18.84533 -18.84500 -18.84456 -18.84449 -18.82006 -10.09543 -10.03765 -10.03748 -10.01723 -10.01404 -10.00787 -10.00761 -9.19956 -9.19908 -7.94941 -7.94895 -7.02598 -7.02553 -7.01189 -7.01183 -7.01140 -7.01135 -5.96968 -5.96921 -5.96741 -5.96695 -5.96610 -5.96564 -1.07078 -1.04324 -1.04267 -0.99215 -0.95770 -0.95716 -0.89134 -0.80341 -0.79913 -0.76099 -0.75603 -0.69825 -0.69525 -0.68296 -0.61366 -0.59966 -0.55883 -0.52549 -0.50800 -0.49837 -0.49528 -0.48383 -0.47943 -0.46504 -0.46190 -0.45814 -0.45654 -0.42764 -0.42173 -0.41621 -0.38821 -0.33692 -0.33111 -0.32529 -0.32305 -0.32172 -0.31897 -0.31707 -0.31594 -0.31151 -0.31079 -0.30773 -0.29220 -0.29009 -0.28876 -0.28814 -0.28800 -0.22115 -0.21568 -0.16290 -0.14830 -0.12519 -0.09013 -0.08004 -0.06009 -0.05490 -0.04436 -0.03515 -0.00308 0.02628 0.06391 0.09014 0.09599 0.10860 0.13538 0.14655 0.16902 0.19055 0.19323 0.21723 0.22153 0.22985 0.25345 0.26128 0.27874 0.28426 0.29422 0.30232 0.30960 0.32975 0.33638 0.34291 0.35083 0.36861 0.37744 0.39164 0.40714 0.40900 0.43018 0.43856 0.44638 0.47950 0.48086 0.49853 0.51522 0.52728 0.53328 0.55871 0.56634 0.56950 0.57691 0.58498 0.59041 0.59782 0.60980 0.61531 0.62148 0.64143 0.65104 0.67602 0.67766 0.68344 0.70034 0.70558 0.71945 0.72023 0.73373 0.74878 0.75381 0.76113 0.76430 0.77489 0.78469 0.80182 0.80987 0.82063 0.82428 0.85361 0.91383 0.93215 0.97057 0.98267 1.02908 1.04616 1.08589 1.22508 1.24794 1.29250 1.30960 1.36403 1.39517 1.41831 1.53775 1.66620 4.97594 4.98043 4.99550 5.01371 5.01466 5.03903 5.84954 5.85046 5.85265 5.85495 5.87989 5.88553 7.20505 7.27507 8.50292 8.50771 22.16915 22.40929 22.46687 22.51176 22.60027 22.61502 22.69630 41.33018 41.33639 41.35139 41.35947 41.40903 41.48700 191.42884 191.51349 217.35393 217.35922 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 Cl Cl S S O O O O O O C C C C C C C H H H H -0.160285 -0.162260 0.893266 0.892240 -0.436444 -0.432532 -0.435677 -0.435583 -0.428869 -0.211815 -0.063991 -0.064923 -0.214769 0.291612 -0.309533 -0.277645 0.143701 0.341734 0.330373 0.333865 0.407533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S S O O O O O O C C C C C C C -0.160285 -0.162260 0.893266 0.892240 -0.436444 -0.432532 -0.435677 -0.435583 -0.021336 -0.211815 -0.063991 -0.064923 0.126965 0.291612 0.020840 0.056220 0.143701 0.00000 5.84952286e-01 1.98450162e+00 2.92620780e-02 2.12991465e+02 -1.99130248e+00 1.90291421e+02 -3.69366144e-02 -1.15369311e+00 1.45917560e+02 -7.9683 -5.7527 -3.5001 -0.0014 0.0013 0.0020 13.4216 14.9731 47.8555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7635 14.4248 47.8529 54.7502 72.4730 78.4821 101.5813 133.4990 162.7880 167.4652 187.4666 193.1385 203.6572 220.1244 240.5044 240.8081 250.3692 266.9175 364.2288 379.3868 387.9647 396.7390 428.4258 431.3363 476.3467 520.3767 547.0748 598.0734 610.8542 663.1696 696.1516 733.7335 787.8847 826.7306 829.3563 924.1864 959.3364 963.9980 965.8300 967.3825 971.6658 1031.2000 1079.2073 1086.4854 1145.3891 1243.3823 1318.9917 1380.5878 1405.4779 1437.5817 1554.6984 1599.7001 1649.7152 3146.0145 3155.7992 3174.3804 3536.4884 21.9304 20.7198 17.1615 12.0731 18.4355 14.7545 11.0475 10.1383 9.4995 14.8222 9.5891 12.1918 6.6848 8.0528 12.3955 12.2030 11.7085 15.9608 10.2756 10.0125 13.4222 11.3880 12.3484 10.4820 4.4300 5.8485 6.5696 4.8088 1.3298 2.6512 10.1410 4.6165 8.4942 18.2404 17.4234 1.4233 1.5208 5.9038 2.5169 3.3709 7.4326 3.8285 1.6892 1.8132 1.9374 1.2018 2.3838 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