Gaussian 09 GINC-KIMIK2065 CBGUSER 000280442 EM64L-G09RevD.01 24-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 311.05569999999994 0 1 AuxInfo=1/0/N:13,15,12,17,14,16,18,2,1,10,11,6,7,8,9,4,5,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1,17.1/rA:22ClClSO1O1OO1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;s3;s3;;;;;s3;s8s9;s3;s12;s1s12;s13;s11s14;s2s15s16;s6s7s15;s13;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28000.inp" -scrdir="/scratch/" chk=000280442.chk nprocshared=4 mem=3GB #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 000280442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 6 6 7 8 9 10 10 11 12 12 13 13 14 15 15 16 14 17 4 5 10 12 18 22 18 11 11 20 21 16 13 14 15 19 16 17 18 17 1.7032 1.6928 1.4449 1.4387 1.7087 1.7534 1.3788 0.9985 1.2059 1.2123 1.2131 1.0183 1.0186 1.4898 1.3982 1.3965 1.4053 1.1098 1.4104 1.4075 1.4792 1.4067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 18 3 3 20 8 8 9 3 3 13 12 12 15 1 1 12 13 13 17 11 11 14 2 2 15 6 6 7 3 3 3 3 3 3 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 10 12 10 12 12 22 20 21 21 9 16 16 13 14 14 15 19 19 12 16 16 17 18 18 14 17 17 15 16 16 7 15 15 122.4243 106.7302 107.1125 107.2212 108.8139 102.8483 112.2524 119.0353 119.0109 109.5541 126.5839 116.7668 116.6488 116.6962 123.7894 119.5139 121.0425 120.1771 118.7787 121.4073 118.2616 120.3186 119.3502 120.1875 120.4622 120.3392 119.7747 119.886 120.2312 119.8746 119.8874 119.8704 110.0163 130.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 4 4 5 5 12 12 4 4 5 5 10 10 22 22 8 8 9 9 3 3 14 14 3 3 13 13 12 12 19 19 1 1 12 12 13 13 18 18 13 13 17 17 11 11 14 14 3 3 3 3 3 3 3 3 3 3 3 3 6 6 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 10 10 10 10 10 10 12 12 12 12 12 12 18 18 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 21 20 21 20 21 13 14 13 14 13 14 7 15 14 17 14 17 15 19 15 19 1 16 1 16 17 18 17 18 11 17 11 17 2 16 2 16 6 7 6 7 2 15 2 15 0.1054 138.3139 -132.6861 5.5224 112.6687 -109.1228 10.6428 -169.0897 144.8762 -34.8563 -101.6386 78.6289 0.786 -179.4017 134.5524 -45.5499 -45.6928 134.2049 -179.9558 -0.4236 -0.2112 179.321 1.2639 179.9518 -178.4616 0.2264 0.2859 -179.8443 -179.2527 0.6171 -1.6936 178.4089 179.5778 -0.3197 -179.4305 -0.3753 0.7001 179.7552 2.7629 -177.4499 -177.3688 2.4184 -0.4457 -179.5043 179.4524 0.3939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41428 LenC2= 7010 LenP2D= 22108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00443 0.00953 0.01068 0.01543 0.01680 0.01716 0.01963 0.01972 0.02019 0.02041 0.02068 0.02110 0.02125 0.02481 0.06168 0.08508 0.10072 0.11415 0.12423 0.14459 0.15974 0.16032 0.16261 0.17844 0.19374 0.22350 0.24288 0.24416 0.24936 0.24999 0.25038 0.25114 0.25161 0.25365 0.25857 0.26554 0.27271 0.29379 0.32387 0.33033 0.34230 0.36063 0.36773 0.38443 0.42003 0.43244 0.44227 0.44587 0.45483 0.45794 0.46025 0.48349 0.50267 0.51890 0.58212 0.95421 0.98718 0.99792 1.02178 RFO step: Lambda=-3.10168266D-07. 1 2 3 0.00199989 0.00000271 0.00000000 0.00000469 0.00000397 0.00000397 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.39463 3.39303 3.07256 3.05954 3.44232 3.60712 2.64841 1.87897 2.35859 2.42384 2.42480 1.95088 1.94922 2.82608 2.63829 2.65185 2.68220 2.06918 2.66258 2.68637 2.83253 2.67213 2.13801 1.86137 1.82701 1.91369 1.91673 1.77100 1.90684 1.89987 1.91811 2.00205 2.20698 2.03853 2.03764 2.01019 2.14875 2.12414 2.10966 2.08553 2.08798 2.13860 2.08945 2.05503 2.06171 2.07048 2.15099 2.07404 2.08426 2.12487 2.14712 2.04514 2.09092 2.13141 1.92902 2.22275 0.21172 2.41776 -2.13757 0.06847 2.11942 -1.95771 -0.07469 3.08181 2.25045 -0.87624 -2.00879 1.14771 0.00677 -3.13276 1.57221 -1.57503 -1.56114 1.57481 -3.11718 0.01986 0.00974 -3.13641 -0.03697 3.11979 3.12048 -0.00595 -0.00652 3.13355 3.13964 -0.00348 0.00818 -3.12762 3.13505 -0.00076 -3.13671 -0.00004 0.00648 -3.14003 0.03950 -3.09989 -3.10370 0.04009 0.00486 -3.13209 3.14063 0.00368 -0.00003 0.00003 -0.00003 -0.00005 -0.00013 0.00015 -0.00002 -0.00002 0.00000 -0.00009 -0.00008 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00005 0.00003 -0.00004 -0.00001 0.00003 -0.00010 0.00010 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00005 0.00006 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00017 -0.00011 -0.00008 -0.00010 -0.00025 0.00049 0.00001 -0.00006 -0.00005 -0.00014 -0.00012 0.00006 0.00006 -0.00051 -0.00006 -0.00013 0.00005 -0.00011 0.00007 -0.00002 -0.00010 0.00022 0.00010 0.00002 -0.00015 -0.00003 0.00002 0.00003 0.00004 0.00012 -0.00005 -0.00013 -0.00001 -0.00003 0.00004 0.00009 -0.00032 0.00023 -0.00018 0.00014 0.00004 0.00026 -0.00026 0.00001 0.00004 0.00004 -0.00008 -0.00001 0.00021 -0.00020 0.00013 -0.00022 0.00009 0.00015 -0.00009 -0.00005 0.00054 0.00049 0.00041 0.00037 0.00039 0.00034 -0.00098 -0.00084 -0.00095 -0.00081 -0.00096 -0.00082 0.00000 -0.00016 0.00410 0.00406 0.00462 0.00458 -0.00014 0.00029 -0.00028 0.00014 0.00049 -0.00021 0.00064 -0.00005 0.00037 0.00059 -0.00005 0.00017 -0.00043 -0.00039 0.00025 0.00029 0.00004 -0.00014 -0.00019 -0.00036 -0.00031 -0.00048 -0.00008 -0.00026 -0.00032 -0.00015 -0.00036 -0.00019 0.00002 0.00013 -0.00003 -0.00002 0.00029 0.00026 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00014 0.00012 0.00020 -0.00003 0.00004 -0.00004 0.00002 0.00001 0.00001 0.00022 -0.00007 -0.00005 -0.00020 0.00007 0.00044 -0.00045 0.00023 0.00001 -0.00041 -0.00027 -0.00047 0.00002 0.00013 -0.00015 -0.00011 -0.00001 0.00012 -0.00003 0.00004 -0.00002 0.00000 0.00019 -0.00017 -0.00003 -0.00005 0.00008 0.00006 -0.00015 0.00009 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00272 0.00164 0.00260 0.00152 0.00281 0.00174 -0.00092 -0.00064 -0.00124 -0.00097 -0.00081 -0.00053 -0.00019 -0.00019 0.00016 0.00033 -0.00011 0.00006 0.00035 0.00053 0.00008 0.00027 0.00114 -0.00056 0.00143 -0.00027 0.00010 -0.00036 -0.00008 -0.00055 -0.00119 -0.00136 0.00046 0.00029 -0.00045 -0.00008 0.00004 0.00040 -0.00155 -0.00155 -0.00204 -0.00204 0.00006 -0.00028 0.00023 -0.00011 -0.00015 0.00002 -0.00010 -0.00011 0.00004 0.00075 -0.00004 -0.00004 -0.00003 -0.00014 -0.00013 0.00019 0.00017 -0.00031 -0.00010 -0.00009 0.00002 -0.00009 0.00009 -0.00001 0.00012 0.00015 0.00005 -0.00018 -0.00008 0.00042 -0.00043 0.00025 0.00005 -0.00028 -0.00031 -0.00058 0.00002 0.00009 -0.00011 -0.00003 -0.00033 0.00035 -0.00020 0.00019 0.00002 0.00026 -0.00007 -0.00016 0.00001 -0.00002 0.00001 0.00005 0.00006 -0.00011 0.00009 -0.00019 0.00011 0.00012 -0.00007 -0.00005 0.00326 0.00212 0.00302 0.00188 0.00321 0.00207 -0.00190 -0.00148 -0.00220 -0.00178 -0.00177 -0.00135 -0.00019 -0.00035 0.00426 0.00439 0.00451 0.00464 0.00022 0.00082 -0.00020 0.00040 0.00163 -0.00077 0.00207 -0.00032 0.00047 0.00022 -0.00013 -0.00038 -0.00162 -0.00175 0.00071 0.00058 -0.00042 -0.00022 -0.00015 0.00004 -0.00186 -0.00204 -0.00213 -0.00230 -0.00025 -0.00044 -0.00012 -0.00031 3.39448 3.39305 3.07245 3.05942 3.44236 3.60787 2.64837 1.87894 2.35856 2.42371 2.42467 1.95108 1.94940 2.82577 2.63820 2.65176 2.68221 2.06909 2.66266 2.68636 2.83264 2.67228 2.13806 1.86119 1.82692 1.91410 1.91630 1.77125 1.90689 1.89959 1.91780 2.00148 2.20700 2.03862 2.03753 2.01016 2.14843 2.12449 2.10946 2.08572 2.08800 2.13886 2.08938 2.05487 2.06172 2.07047 2.15100 2.07409 2.08432 2.12476 2.14721 2.04494 2.09103 2.13153 1.92895 2.22270 0.21498 2.41988 -2.13455 0.07035 2.12264 -1.95564 -0.07659 3.08033 2.24825 -0.87802 -2.01056 1.14636 0.00658 -3.13312 1.57647 -1.57064 -1.55663 1.57944 -3.11696 0.02068 0.00954 -3.13600 -0.03534 3.11902 3.12255 -0.00627 -0.00605 3.13377 3.13951 -0.00387 0.00656 -3.12938 3.13575 -0.00018 -3.13713 -0.00027 0.00633 -3.13999 0.03764 -3.10193 -3.10582 0.03779 0.00460 -3.13253 3.14051 0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000035 0.008510 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.689329e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 6 6 7 8 9 10 10 11 12 12 13 13 14 15 15 16 14 17 4 5 10 12 18 22 18 11 11 20 21 16 13 14 15 19 16 17 18 17 1.7964 1.7955 1.6259 1.619 1.8216 1.9088 1.4015 0.9943 1.2481 1.2826 1.2831 1.0324 1.0315 1.4955 1.3961 1.4033 1.4194 1.095 1.409 1.4216 1.4989 1.414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 10 18 3 3 20 8 8 9 3 3 13 12 12 15 1 1 12 13 13 17 11 11 14 2 2 15 6 6 7 3 3 3 3 3 3 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 10 12 10 12 12 22 20 21 21 9 16 16 13 14 14 15 19 19 12 16 16 17 18 18 14 17 17 15 16 16 7 15 15 122.4988 106.6486 104.6797 109.6461 109.8206 101.4707 109.2541 108.8543 109.8998 114.7092 126.4508 116.799 116.7483 115.1755 123.1146 121.7042 120.8747 119.4923 119.6326 122.5329 119.7168 117.7446 118.1275 118.6298 123.2427 118.8337 119.4196 121.746 123.0208 117.1777 119.801 122.1208 110.5249 127.3542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 D43 D44 D45 4 4 5 5 12 12 4 4 5 5 10 10 22 22 8 8 9 9 3 3 14 14 3 3 13 13 12 12 19 19 1 1 12 12 13 13 18 18 13 13 17 17 11 11 14 3 3 3 3 3 3 3 3 3 3 3 3 6 6 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 10 10 10 10 10 10 12 12 12 12 12 12 18 18 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 20 21 20 21 20 21 13 14 13 14 13 14 7 15 14 17 14 17 15 19 15 19 1 16 1 16 17 18 17 18 11 17 11 17 2 16 2 16 6 7 6 7 2 15 2 12.1304 138.5276 -122.4739 3.9232 121.4341 -112.1688 -4.2793 176.5747 128.9413 -50.2048 -115.0949 65.759 0.3877 -179.4942 90.081 -90.2427 -89.4466 90.2297 -178.6011 1.1377 0.5582 -179.7029 -2.1181 178.7509 178.7903 -0.3407 -0.3735 179.539 179.888 -0.1995 0.4687 -179.1997 179.6251 -0.0433 -179.7203 -0.0025 0.3715 -179.9107 2.2634 -177.6107 -177.8288 2.2971 0.2783 -179.4557 179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.05569999999994 AuxInfo=1/0/N:13,15,12,17,14,16,18,2,1,10,11,6,7,8,9,4,5,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1,17.1/rA:22ClClSO1O1OO1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;s3;s3;;;;;s3;s8s9;s3;s12;s1s12;s13;s11s14;s2s15s16;s6s7s15;s13;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352894 0.000000 3.259410 6.259947 0.000000 4.645335 6.768778 1.444937 0.000000 2.877422 6.906999 1.438666 2.527218 0.000000 6.593472 4.386546 5.054340 4.543335 6.255451 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97522 1.00838 1.10286 0.91730 1.79518 1.79170 1.80144 0.22698 0.22734 0.22692 0.83818 0.79323 0.91197 0.70460 0.64497 0.90414 0.74385 1.22398 0.97520 1.00825 1.10560 0.90974 1.78283 1.80457 1.80103 0.22821 0.22587 0.22698 0.67903 0.96152 0.90651 0.47849 0.85100 0.90002 0.74089 1.22759 0.97476 1.00654 1.15410 0.38891 1.80023 1.80131 1.79774 0.20818 0.20693 0.20897 0.75441 0.76903 0.71916 0.44950 0.21413 0.43674 1.13253 0.85903 0.95945 1.01384 1.24303 0.95667 1.21448 0.46613 0.25532 0.44808 1.13255 0.85900 0.96067 1.01796 1.16967 1.11271 1.12994 0.39760 0.36828 0.37307 1.13229 0.85947 0.94683 0.88305 1.21008 0.99203 1.26745 0.43054 0.21259 0.51688 1.13247 0.85916 0.97604 0.83926 1.07745 1.31761 1.01009 0.18226 0.43397 0.35610 1.13264 0.85885 0.98857 0.90462 0.97841 1.33570 1.02466 0.23095 0.39722 0.27512 1.13264 0.85886 0.98807 0.90434 1.12706 1.18828 1.02419 0.32107 0.31034 0.27652 1.15922 0.83123 0.82270 0.79638 1.15562 1.01367 0.95401 0.51979 0.29935 0.26190 1.15946 0.83059 0.89598 0.56169 0.99286 1.01395 0.98731 0.18809 0.20122 0.17441 1.17418 0.81380 0.73993 0.52299 0.88322 0.92708 0.86993 -0.06442 -0.03930 0.23550 1.17439 0.81385 0.75353 0.63769 0.91291 0.98401 0.70845 -0.03374 0.19775 0.17182 1.17431 0.81379 0.74182 0.73835 0.89392 0.89620 0.81853 0.03015 0.07517 0.22999 1.17424 0.81388 0.75154 0.40023 0.91895 0.89671 0.82977 -0.25852 -0.20769 0.22207 1.17426 0.81385 0.75882 0.26323 0.91261 0.80977 0.88249 -0.46146 -0.06558 0.18627 1.17432 0.81373 0.74296 0.76996 0.84584 0.95678 0.80843 -0.01567 0.33923 0.24860 1.17450 0.81385 0.80439 0.16579 0.89101 0.85269 0.75587 0.12665 0.12330 0.16345 0.49086 0.16896 0.48392 0.15606 0.48396 0.15652 0.46437 0.13521 -0.8555 -3.0253 -3.1744 4.4678 -130.7105 -126.5675 -121.0353 -9.3490 12.4069 3.9781 -4.6061 -0.4630 5.0691 -9.3490 12.4069 3.9781 1.2875 -111.4755 8.5167 37.6098 1.2731 -62.9858 3.6956 -16.1994 -0.7236 -15.0308 -4010.0273 -2515.0412 -282.1989 -6.6642 231.0183 -341.6021 25.6932 23.5518 -17.9002 -1106.5258 -646.3630 -487.1742 8.3404 0.3008 -1.0885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.05569999999994 AuxInfo=1/0/N:13,15,12,17,14,16,18,2,1,10,11,6,7,8,9,4,5,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1,17.1/rA:22ClClSO1O1OO1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;s3;s3;;;;;s3;s8s9;s3;s12;s1s12;s13;s11s14;s2s15s16;s6s7s15;s13;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497478 0.000000 3.413686 6.506294 0.000000 4.970844 7.040628 1.625928 0.000000 3.324059 7.236910 1.619037 2.844934 0.000000 6.740434 4.622213 5.117224 4.464635 6.316335 0.000000 7.009621 2.956575 6.492343 6.309249 7.530969 2.319921 0.000000 3.507445 3.455989 6.030797 7.229373 6.049305 6.851523 5.978888 0.000000 3.488960 3.460839 6.034141 7.196239 6.488209 6.826235 5.993597 2.290700 0.000000 3.474244 7.141696 1.821597 2.767483 2.814714 6.130653 7.391323 6.571122 5.986453 0.000000 3.031038 2.983318 5.421741 6.576976 5.738119 6.197468 5.433910 1.282643 1.283146 5.744298 0.000000 2.812023 4.599686 1.908807 2.803600 2.891472 4.065870 4.900344 4.479586 4.471518 2.888722 3.776334 0.000000 4.114661 4.125768 2.803569 2.933003 3.955793 2.671681 3.691602 5.005431 4.994306 3.860669 4.289030 1.396125 0.000000 1.796360 4.082650 2.922247 4.132639 3.436083 4.989805 5.237966 3.227828 3.222642 3.474640 2.500823 1.403297 2.444921 0.000000 4.658058 2.833127 4.159190 4.332357 5.180462 2.384099 2.464690 4.521631 4.515133 5.067197 3.818901 2.448981 1.419358 2.862094 0.000000 2.778749 2.746392 4.209515 5.196782 4.766575 4.828981 4.448541 2.368832 2.368607 4.748824 1.495497 2.407356 2.793568 1.408975 2.453237 0.000000 4.110249 1.795517 4.711528 5.294359 5.503956 3.731691 3.042158 3.240926 3.240495 5.425035 2.512660 2.806530 2.436774 2.466018 1.421566 1.414031 0.000000 6.156108 3.231545 5.291035 5.061435 6.387163 1.401477 1.248111 5.713356 5.708487 6.238247 5.082412 3.803291 2.509994 4.359880 1.498909 3.851312 2.569772 0.000000 4.969011 5.009828 2.854352 2.358341 4.122566 2.266720 3.951093 6.077453 6.063992 4.003100 5.383840 2.157150 1.094964 3.428202 2.179535 3.888411 3.433033 2.703551 0.000000 4.498103 7.771960 2.366313 2.697255 3.488079 6.230887 7.707295 7.506918 6.818168 1.032363 6.626331 3.575677 4.283878 4.353186 5.528830 5.556005 6.066179 6.531292 4.190072 0.000000 3.294618 7.704448 2.379344 3.548695 2.774359 7.062842 8.221056 6.674424 6.152537 1.031484 5.941999 3.510495 4.662494 3.810758 5.828774 5.142031 6.017357 7.090502 4.896951 1.737811 0.000000 7.718978 5.122704 6.067025 5.296159 7.257088 0.994310 2.395921 7.634483 7.614744 7.065889 7.011604 5.059703 3.664914 5.956096 3.251391 5.702111 4.506748 1.967696 3.213584 7.102658 8.015892 0.000000 0.3862629 0.2659938 0.1688029 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= 203 203 203 203 203 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41428 LenC2= 6926 LenP2D= 21712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2145.82188265114 -2145.03682376082 0.785058890312 -2143.92506300193 1.111760758894 -2146.23801996127 -2.312956959343 -2146.29168643123 -0.053666469962 -2146.39223128352 -0.100544852281 -2146.54740219305 -0.155170909539 -2146.56670233915 -0.019300146096 -2146.57188460227 -0.005182263123 -2146.57291970439 -0.001035102114 -2146.57296308029 -0.000043375906 -2146.57297714326 -0.000014062966 -2146.57297880873 -0.000001665475 -2146.57298810721 -0.000009298476 -2146.57298750713 0.000000600076 -2146.57298784917 -0.000000342040 -2146.57298823508 -0.000000385904 -2146.57298854702 -0.000000311943 -2146.57298855492 -0.000000007899 -2146.57298855583 -0.000000000911 -2146.57298855583 0.000000000002 -2146.57298855582 0.000000000004 -2146.57298855581 0.000000000017 -2146.57298856 23 2.142202799394e+03 -8.746815627849e+03 2.621521619321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881993. IVT= 155970 IEndB= 155970 NGot= 402653184 MDV= 147602884 LenX= 147602884 LenY= 147557499 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36599099e-01 -1.19024669e+00 -1.24889022e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 -0.035918940 0.036342923 0.002172727 0.052365473 0.014730464 -0.004161284 0.048363432 0.038720593 -0.104877055 -0.001654486 -0.182750036 0.030334732 -0.100159498 0.119303769 0.114038618 -0.018540424 -0.024195359 -0.001129155 0.069393219 0.008426981 0.001039698 0.072683126 0.026025004 0.066025128 -0.043240819 0.063663719 -0.066199587 -0.017907478 0.005737799 -0.044017453 -0.024005490 -0.070422541 0.000044722 0.053511407 0.001383248 -0.001364916 -0.002137898 -0.013091822 -0.001311032 0.023131488 -0.009137358 -0.002211220 -0.003679505 0.000562862 0.001211393 -0.005212793 -0.015817199 0.001123803 -0.030323525 -0.002858061 0.000575950 -0.047468287 -0.013962494 -0.000859628 0.002361750 0.010411753 0.000195051 0.007313254 -0.011239141 0.001820580 0.001904907 0.010994640 0.007198104 -0.000778913 0.007170255 0.000350822 0.182750036 0.045084855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2146.67529226672 -2146.67577240785 -0.000480141134 -2146.67566220276 0.000110205086 -2146.67578505281 -0.000122850046 -2146.67578733543 -0.000002282615 -2146.67578950124 -0.000002165819 -2146.67588523904 -0.000095737795 -2146.67588244042 0.000002798614 -2146.67588558074 -0.000003140311 -2146.67588545198 0.000000128754 -2146.67588563102 -0.000000179043 -2146.67588564678 -0.000000015758 -2146.67588564756 -0.000000000780 -2146.67588564770 -0.000000000136 -2146.67588564773 -0.000000000029 -2146.67588564770 0.000000000032 -2146.67588565 16 2.139639341461e+03 -8.606592605785e+03 2.553235342097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881993. IVT= 155970 IEndB= 155970 NGot= 402653184 MDV= 147602884 LenX= 147602884 LenY= 147557499 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -100.765867 -100.754411 -88.346938 -18.844975 -18.844845 -18.842902 -18.802004 -18.800401 -18.800009 -14.253540 -14.062176 -10.079232 -10.048509 -10.043205 -10.032355 -10.010370 -9.999421 -9.983785 -9.244539 -9.233143 -7.937214 -7.071075 -7.059784 -7.056304 -7.055619 -7.045285 -7.043687 -5.956695 -5.955839 -5.954488 -1.154505 -1.052088 -1.017219 -1.000474 -0.972387 -0.919108 -0.898740 -0.855738 -0.851305 -0.818758 -0.787879 -0.754904 -0.694692 -0.669851 -0.655740 -0.590237 -0.588995 -0.539586 -0.526546 -0.511658 -0.504414 -0.490465 -0.489429 -0.482986 -0.474038 -0.468858 -0.445952 -0.444264 -0.427396 -0.419253 -0.416175 -0.409902 -0.372900 -0.368377 -0.337328 -0.330732 -0.316592 -0.309642 -0.307703 -0.305527 -0.304297 -0.293687 -0.285574 -0.283019 -0.276581 -0.271559 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5.836274 5.843691 5.853600 5.866769 5.880923 5.905720 7.321956 8.796830 8.855938 22.163863 22.443146 22.509248 22.528580 22.617894 22.636567 22.737962 31.279043 31.347322 41.394280 41.415704 41.428449 41.448533 41.482156 41.508890 191.565190 217.698283 217.771071 137.016781 137.016756 121.098474 29.116338 29.116383 29.116105 29.116691 29.118575 29.118405 22.047191 22.047327 15.956734 15.955041 15.955223 15.952925 15.952313 15.953783 15.952530 21.398648 21.398545 18.408428 20.478576 20.478368 20.498461 20.498695 20.497857 20.499268 17.470793 17.476393 17.478270 2.510369 2.506689 2.561610 2.835340 2.848757 2.845477 1.829177 2.353945 2.224484 2.247817 2.331536 2.165366 2.099222 2.523378 1.987247 2.089670 2.020732 1.931450 2.024692 1.467506 1.876411 2.109149 1.892618 2.514483 2.095061 2.130886 1.498050 2.281344 2.436652 2.169092 1.574586 1.817398 2.333416 1.750568 1.685995 2.373831 2.414601 2.357662 2.373466 2.089269 2.196242 2.376206 2.044824 2.185294 2.280297 2.371649 2.325358 2.094578 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16.564077 16.514168 16.505571 29.748939 34.868131 34.917607 57.409168 57.404017 57.407331 57.405048 57.394749 57.400123 57.388521 80.067204 80.077932 105.856013 105.853279 105.852641 105.846399 105.840527 105.841451 495.380147 561.970937 562.049274 2.139639341461D+03 PT3054S 2018-03-24T21:15:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S O O O O O O N N C C C C C C C H H H H 0.161742 0.187330 1.140885 -0.548554 -0.521446 -0.451195 -0.184414 -0.126723 -0.131361 -0.813868 -0.005564 -0.062918 -0.320671 -0.412249 0.458833 0.725736 -0.684191 0.128499 0.340177 0.360013 0.359513 0.400427 0.00000 -18.84290 -18.80200 -18.80040 -18.80001 -14.25354 -14.06218 -10.07923 -10.04851 -10.04320 -10.03236 -10.01037 -9.99942 -9.98379 -9.24454 -9.23314 -7.93721 -7.07108 -7.05978 -7.05630 -7.05562 -7.04528 -7.04369 -5.95670 -5.95584 -5.95449 -1.15451 -1.05209 -1.01722 -1.00047 -0.97239 -0.91911 -0.89874 -0.85574 -0.85130 -0.81876 -0.78788 -0.75490 -0.69469 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-0.08593 0.45281 0.02139 0.35684 0.01364 0.10072 -0.20249 0.23164 0.03975 0.99254 -0.73575 0.78978 -0.91318 -0.65383 0.18525 -0.00690 -0.29125 -0.12593 0.02336 0.17972 0.73566 0.68071 -0.33782 0.68601 -0.41141 -0.07871 -0.27360 -0.06233 -0.21158 -0.16775 0.00295 0.03708 -0.19049 0.13693 0.00126 -0.29935 -0.00913 -0.00425 -0.01357 -0.00105 0.00100 0.00905 0.00281 -0.00587 -0.00033 -0.03665 -0.02644 0.00802 -0.03217 0.07061 -0.01879 -0.06016 -0.02234 -0.02203 -0.01668 -0.01306 -0.00124 0.00010 -0.00801 -0.00766 -0.00803 -0.00016 -0.00262 -0.00734 -0.00587 0.00127 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22396 0.97546 1.00888 1.10244 0.92329 1.79351 1.79067 1.80249 0.22757 0.22786 0.22705 0.81083 0.77425 0.92267 0.73940 0.69037 0.93155 0.74387 1.22395 0.97550 1.00875 1.10583 0.91684 1.78220 1.80252 1.80190 0.22872 0.22646 0.22721 0.66420 0.93020 0.91398 0.54016 0.86868 0.92840 0.74104 1.22737 0.97784 1.00509 1.14492 0.58817 1.79751 1.79718 1.79572 0.20950 0.20807 0.20936 0.70195 0.71219 0.68322 0.50085 0.32636 0.41597 1.13287 0.85886 0.98248 1.01109 1.23421 0.80476 1.22195 0.50324 0.27334 0.50280 1.13290 0.85884 0.98445 1.01563 1.14018 1.12229 0.98986 0.44634 0.44504 0.35842 1.13235 0.85940 0.95203 0.89221 1.19199 0.98907 1.26787 0.42093 0.21909 0.51511 1.13257 0.85909 0.98106 0.85801 1.04904 1.31174 1.00411 0.19643 0.44542 0.36484 1.13282 0.85871 1.00138 0.92221 1.03427 1.25405 0.97773 0.34827 0.38134 0.22207 1.13282 0.85871 1.00105 0.92210 1.03924 1.26008 0.96724 0.35181 0.38572 0.21725 1.15959 0.83084 0.85366 0.85421 1.11380 0.99126 0.89054 0.46754 0.26961 0.28278 1.15965 0.83054 0.88929 0.66494 0.97786 0.98920 0.94398 0.30778 0.19343 0.06262 1.17439 0.81382 0.74132 0.58171 0.81893 0.91508 0.84695 -0.03822 -0.11978 0.23472 1.17438 0.81386 0.75548 0.62927 0.90242 0.98960 0.71968 -0.02704 0.20023 0.18343 1.17440 0.81387 0.73659 0.77025 0.86530 0.87096 0.82382 0.02076 0.03077 0.22678 1.17431 0.81393 0.75293 0.42832 0.90808 0.89059 0.81779 -0.23266 -0.20339 0.22576 1.17431 0.81387 0.76324 0.26274 0.90946 0.79921 0.87951 -0.41068 -0.10232 0.18997 1.17444 0.81380 0.73613 0.81611 0.80178 0.93392 0.80954 0.00454 0.24001 0.24083 1.17460 0.81389 0.80340 0.21900 0.87317 0.83846 0.74002 0.11407 0.12605 0.17144 0.49433 0.15213 0.48226 0.16436 0.48343 0.17106 0.46774 0.12906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S O O O O O O N N C C C C C C C H H H H 0.083889 0.110619 0.957679 -0.525605 -0.493966 -0.440043 -0.202306 -0.132850 -0.136019 -0.713835 -0.019285 0.031068 -0.341306 -0.333506 0.424352 0.720681 -0.571106 0.125909 0.353535 0.353380 0.345510 0.403206 0.00000 -5.50033455e-01 -1.01302040e+00 -1.09933722e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3980 -2.5748 -2.7942 4.0487 -125.6524 -127.5057 -126.8639 -12.3985 14.1522 2.4579 1.0216 -0.8317 -0.1899 -12.3985 14.1522 2.4579 -29.1576 -98.9184 20.6570 40.3211 16.9423 -57.9401 7.6800 -21.7076 5.0791 -7.5095 -4070.6705 -2644.9524 -366.3019 -37.1361 270.6671 -422.3122 9.5601 20.8556 13.0208 -1154.3887 -724.2874 -547.5147 33.6299 7.3661 -20.8512 0 -2146.6758856 4.337E-9 6.679E-5 0.7595215,-0.61835,-0.1411714,-9.2179609,10.5218435,1.827363 C01 [X(C7H4Cl2N2O6S1)] -0.5500335 -1.0130204 -1.0993372 @ 0.000021035 -0.000023178 0.000049497 0.000026148 0.000017893 0.000005335 -0.000256643 0.000020486 -0.000125895 0.000019623 0.000024638 -0.000030293 0.000068621 -0.000031910 -0.000006601 -0.000001846 0.000020408 0.000018649 0.000006939 0.000028731 -0.000010237 -0.000011720 -0.000029508 -0.000078250 -0.000025890 -0.000041415 0.000066083 0.000114234 -0.000097626 0.000128580 0.000017466 0.000065626 0.000035161 0.000259082 0.000048721 0.000050115 -0.000039780 -0.000047756 0.000068016 -0.000130805 0.000044346 -0.000122761 -0.000032681 0.000043822 -0.000022809 -0.000002128 0.000040300 0.000003216 -0.000003597 -0.000036279 0.000017323 0.000038798 -0.000088388 0.000003593 0.000019450 0.000018796 -0.000023315 -0.000062520 -0.000032942 -0.000017599 -0.000022400 0.000035096 -0.000001221 -0.000001387 0.000020138 -0.000006587 311.05569999999994 AuxInfo=1/0/N:13,15,12,17,14,16,18,2,1,10,11,6,7,8,9,4,5,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1,17.1/rA:22ClClSO1O1OO1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;s3;s3;;;;;s3;s8s9;s3;s12;s1s12;s13;s11s14;s2s15s16;s6s7s15;s13;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000280442 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H4Cl2N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.05569999999994 0 1 AuxInfo=1/0/N:13,15,12,17,14,16,18,2,1,10,11,6,7,8,9,4,5,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1,17.1/rA:22ClClSO1O1OO1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;s3;s3;;;;;s3;s8s9;s3;s12;s1s12;s13;s11s14;s2s15s16;s6s7s15;s13;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10534.inp" -scrdir="/scratch/" chk=000280442-Freq.chk nprocshared=4 mem=3GB #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 000280442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000254 0.000086 0.067509 0.016932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.515500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.0420575171 212 484 212 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.05569999999994 AuxInfo=1/0/N:13,15,12,17,14,16,18,2,1,10,11,6,7,8,9,4,5,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1,17.1/rA:22ClClSO1O1OO1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;s3;s3;;;;;s3;s8s9;s3;s12;s1s12;s13;s11s14;s2s15s16;s6s7s15;s13;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497479 0.000000 3.413686 6.506294 0.000000 4.970844 7.040629 1.625929 0.000000 3.324059 7.236910 1.619037 2.844934 0.000000 6.740434 4.622213 5.117223 4.464635 6.316334 0.000000 7.009621 2.956575 6.492342 6.309250 7.530969 2.319921 0.000000 3.507445 3.455989 6.030796 7.229373 6.049305 6.851522 5.978888 0.000000 3.488960 3.460839 6.034140 7.196239 6.488208 6.826235 5.993597 2.290699 0.000000 3.474245 7.141697 1.821597 2.767483 2.814715 6.130653 7.391322 6.571122 5.986453 0.000000 3.031037 2.983319 5.421740 6.576976 5.738119 6.197468 5.433910 1.282643 1.283146 5.744297 0.000000 2.812023 4.599686 1.908806 2.803601 2.891472 4.065869 4.900344 4.479586 4.471518 2.888722 3.776333 0.000000 4.114660 4.125768 2.803568 2.933003 3.955792 2.671680 3.691602 5.005431 4.994306 3.860669 4.289030 1.396125 0.000000 1.796360 4.082650 2.922247 4.132639 3.436083 4.989805 5.237965 3.227828 3.222641 3.474641 2.500823 1.403297 2.444921 0.000000 4.658058 2.833127 4.159189 4.332357 5.180461 2.384098 2.464690 4.521631 4.515133 5.067197 3.818902 2.448980 1.419358 2.862094 0.000000 2.778749 2.746392 4.209514 5.196783 4.766575 4.828980 4.448541 2.368832 2.368607 4.748824 1.495498 2.407356 2.793568 1.408975 2.453236 0.000000 4.110248 1.795517 4.711527 5.294360 5.503956 3.731691 3.042158 3.240925 3.240495 5.425035 2.512660 2.806530 2.436774 2.466018 1.421567 1.414030 0.000000 6.156109 3.231546 5.291034 5.061435 6.387164 1.401477 1.248111 5.713357 5.708487 6.238246 5.082413 3.803290 2.509995 4.359881 1.498910 3.851312 2.569773 0.000000 4.969011 5.009828 2.854353 2.358342 4.122566 2.266719 3.951093 6.077453 6.063991 4.003101 5.383840 2.157150 1.094964 3.428202 2.179534 3.888411 3.433033 2.703550 0.000000 4.498104 7.771960 2.366313 2.697255 3.488080 6.230886 7.707295 7.506918 6.818168 1.032363 6.626331 3.575678 4.283878 4.353187 5.528830 5.556005 6.066179 6.531292 4.190072 0.000000 3.294619 7.704449 2.379344 3.548695 2.774360 7.062842 8.221056 6.674424 6.152537 1.031484 5.941999 3.510495 4.662494 3.810759 5.828774 5.142032 6.017357 7.090502 4.896952 1.737810 0.000000 7.718978 5.122705 6.067024 5.296159 7.257088 0.994310 2.395921 7.634483 7.614744 7.065888 7.011604 5.059703 3.664914 5.956095 3.251391 5.702111 4.506748 1.967696 3.213583 7.102658 8.015892 0.000000 C7H4Cl2N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.05569999999994 AuxInfo=1/0/N:13,15,12,17,14,16,18,2,1,10,11,6,7,8,9,4,5,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1,16.1,17.1/rA:22ClClSO1O1OO1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;s3;s3;;;;;s3;s8s9;s3;s12;s1s12;s13;s11s14;s2s15s16;s6s7s15;s13;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3862629 0.2659938 0.1688029 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= 8256 NPrTT= 41428 LenC2= 6926 LenP2D= 21712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 203 203 203 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2145.84029767452 -2143.06460491142 2.775692763101 -2143.28282857301 -0.218223661591 -2143.56663650639 -0.283807933380 -2146.50661513907 -2.939978632681 -2146.48199315389 0.024621985183 -2146.42494313099 0.057050022899 -2146.65836965326 -0.233426522278 -2146.66111997066 -0.002750317395 -2146.67294238535 -0.011822414691 -2146.67525396634 -0.002311580994 -2146.67557438772 -0.000320421372 -2146.67560395804 -0.000029570321 -2146.67561368615 -0.000009728116 -2146.67561614103 -0.000002454882 -2146.67588823643 -0.000272095396 -2146.67588697799 0.000001258441 -2146.67588819186 -0.000001213872 -2146.67588765572 0.000000536144 -2146.67588859792 -0.000000942206 -2146.67588876730 -0.000000169373 -2146.67588876941 -0.000000002112 -2146.67588876950 -0.000000000088 -2146.67588876961 -0.000000000112 -2146.67588876963 -0.000000000021 -2146.67588877 25 2.139639227367e+03 -8.606592022912e+03 2.553234849258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882333. IVT= 156310 IEndB= 156310 NGot= 402653184 MDV= 147602544 LenX= 147602544 LenY= 147557159 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259733005. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.52D-14 1.45D-09 XBig12= 4.83D+02 1.06D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.52D-14 1.45D-09 XBig12= 7.44D+02 9.90D+00. 66 vectors produced by pass 2 Test12= 1.52D-14 1.45D-09 XBig12= 2.39D+00 2.03D-01. 66 vectors produced by pass 3 Test12= 1.52D-14 1.45D-09 XBig12= 6.32D-03 8.07D-03. 66 vectors produced by pass 4 Test12= 1.52D-14 1.45D-09 XBig12= 4.10D-06 1.89D-04. 30 vectors produced by pass 5 Test12= 1.52D-14 1.45D-09 XBig12= 7.19D-10 2.37D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.45D-09 XBig12= 2.16D-13 6.36D-08. 2 vectors produced by pass 7 Test12= 1.52D-14 1.45D-09 XBig12= 6.23D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 365 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.972 7.132 186.376 -1.800 1.571 96.396 409.738 20.034 410.442 11.487 16.263 267.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1333.600S 2018-03-24T21:21:29.000+01:00 -100.76586 -100.75446 -88.34694 -18.84498 -18.84485 -18.84290 -18.80201 -18.80040 -18.80002 -14.25354 -14.06217 -10.07924 -10.04850 -10.04321 -10.03235 -10.01036 -9.99942 -9.98378 -9.24453 -9.23318 -7.93721 -7.07107 -7.05982 -7.05629 -7.05561 -7.04532 -7.04373 -5.95669 -5.95584 -5.95449 -1.15451 -1.05209 -1.01722 -1.00048 -0.97239 -0.91911 -0.89874 -0.85574 -0.85130 -0.81876 -0.78788 -0.75491 -0.69469 -0.66985 -0.65574 -0.59024 -0.58900 -0.53959 -0.52655 -0.51166 -0.50441 -0.49047 -0.48943 -0.48299 -0.47404 -0.46886 -0.44595 -0.44427 -0.42740 -0.41926 -0.41617 -0.40990 -0.37290 -0.36838 -0.33733 -0.33072 -0.31661 -0.30964 -0.30771 -0.30553 -0.30430 -0.29369 -0.28558 -0.28302 -0.27658 -0.27156 -0.26811 -0.26448 -0.26190 -0.16695 -0.14411 -0.12457 -0.12005 -0.08893 -0.07103 -0.05784 -0.04492 -0.02664 -0.01287 0.01261 0.03531 0.03906 0.04433 0.09898 0.10281 0.10857 0.13534 0.15969 0.17287 0.19214 0.19635 0.20318 0.21055 0.21276 0.23405 0.25229 0.27382 0.28768 0.29833 0.30037 0.31461 0.32116 0.32362 0.33035 0.34484 0.36111 0.36468 0.37203 0.38689 0.40356 0.40918 0.41866 0.43626 0.45048 0.46040 0.46613 0.47098 0.48613 0.49449 0.49998 0.51144 0.52533 0.54263 0.55349 0.56237 0.57383 0.58879 0.61120 0.61756 0.62402 0.62640 0.65091 0.66473 0.67993 0.68349 0.68531 0.70829 0.71965 0.72541 0.72822 0.73405 0.74644 0.75826 0.76492 0.77591 0.78370 0.78643 0.80707 0.83378 0.85636 0.86462 0.89261 0.91351 0.92550 0.94432 0.97387 0.98283 0.99889 1.06773 1.07407 1.08189 1.12949 1.13915 1.20745 1.30636 1.36369 1.38832 1.52258 1.56627 1.63513 1.64559 1.68976 5.00689 5.02439 5.06334 5.83622 5.84365 5.85361 5.86675 5.88087 5.90576 7.32197 8.79681 8.85592 22.16387 22.44315 22.50925 22.52859 22.61790 22.63657 22.73797 31.27904 31.34733 41.39428 41.41570 41.42845 41.44853 41.48215 41.50889 191.56519 217.69827 217.77105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S O O O O O O N N C C C C C C C H H H H 0.083891 0.110551 0.957584 -0.525601 -0.493959 -0.440037 -0.202275 -0.132841 -0.136021 -0.713839 -0.019272 0.031152 -0.341294 -0.333338 0.424510 0.720521 -0.571226 0.125875 0.353511 0.353384 0.345514 0.403208 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 18 Cl Cl S O O O O O O N N C C C C C C C 0.083891 0.110551 0.957584 -0.525601 -0.493959 -0.036829 -0.202275 -0.132841 -0.136021 -0.014941 -0.019272 0.031152 0.012217 -0.333338 0.424510 0.720521 -0.571226 0.125875 0.00000 -6.65542142e-01 9.49793548e-01 1.09206594e+00 2.08972018e+02 7.13201041e+00 1.86376230e+02 -1.80008960e+00 1.57102290e+00 9.63958505e+01 -0.0019 -0.0007 0.0020 1.5078 5.0520 5.8493 23.7949 41.9504 45.2599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7598 41.8945 45.2405 52.2263 65.1493 99.2519 108.9342 120.4475 139.6159 163.5919 173.8228 197.7940 210.3446 214.8716 239.2419 278.7868 296.1297 300.6389 307.4302 352.3027 366.4413 395.3962 406.0690 448.5219 496.9822 517.1311 546.2739 585.6712 616.8213 619.2677 633.4777 684.4815 725.4654 733.3104 768.5870 791.3344 802.9772 819.0752 863.6216 919.2643 982.6806 1019.7987 1064.2758 1076.3962 1155.5273 1169.4517 1227.3050 1306.6620 1328.9165 1375.7557 1404.7524 1406.8832 1528.4609 1540.2623 1580.5353 1655.1643 3157.5132 3386.2501 3541.2910 3556.6401 12.8509 13.5433 9.5835 11.3475 14.5945 5.3784 9.2164 1.6746 11.6165 9.9395 14.9896 14.1215 11.5707 9.0188 6.6017 3.3679 13.3043 7.7484 17.1464 12.6093 7.7056 6.6147 11.6393 3.1511 11.6304 7.5743 2.4987 7.5951 1.8063 6.0479 5.3529 10.2647 10.9576 10.8505 2.1414 5.9497 5.8673 14.2608 11.2536 3.8120 1.4423 5.0031 4.5555 1.6062 2.7034 1.9779 12.0322 2.3972 8.6198 10.6549 14.4515 4.4183 1.1086 8.5904 9.0668 9.8005 1.0912 1.0412 1.0646 1.1018 0.0043 0.0140 0.0116 0.0182 0.0365 0.0312 0.0644 0.0143 0.1334 0.1567 0.2668 0.3255 0.3016 0.2453 0.2226 0.1542 0.6874 0.4126 0.9548 0.9221 0.6096 0.6093 1.1308 0.3735 1.6925 1.1934 0.4393 1.5349 0.4049 1.3665 1.2656 2.8335 3.3978 3.4378 0.7453 2.1951 2.2289 5.6369 4.9453 1.8979 0.8206 3.0656 3.0402 1.0965 2.1268 1.5938 10.6783 2.4115 8.9690 11.8818 16.8020 5.1525 1.5260 12.0075 13.3449 15.8191 6.4100 7.0343 7.8658 8.2113 1.1628 0.6940 2.4623 1.0591 0.4768 5.4938 0.8823 21.5588 0.7635 0.5137 1.6595 1.5504 0.3490 0.5412 5.0254 0.7262 0.9465 2.1406 0.0432 0.6751 7.1590 9.0424 98.8569 150.0185 11.0643 56.3618 38.1247 14.3810 97.2094 35.6697 36.1057 14.7263 1.9255 12.1945 85.4849 4.5435 62.6373 124.2959 25.9773 54.6657 13.6762 295.2107 33.5744 35.9627 43.4421 56.7510 92.0862 92.2046 5.5259 23.3185 157.7985 32.7837 41.1749 22.0836 70.7870 251.7423 34.1882 47.5307 75.6694 35.0009 17 17 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.03 0.00 0.01 0.08 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 -0.01 0.57 -0.01 0.00 -0.65 0.02 -0.02 0.05 -0.02 0.02 0.05 -0.02 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.03 -0.01 0.00 -0.03 -0.04 0.01 -0.05 0.01 -0.01 0.46 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.09 0.00 -0.01 0.26 -0.06 0.13 0.03 0.01 0.01 -0.25 0.01 -0.01 -0.16 0.46 0.16 0.06 -0.47 -0.16 0.04 0.08 -0.16 0.05 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.15 0.00 0.00 -0.05 0.08 -0.22 0.14 0.09 -0.16 -0.01 0.01 0.00 -0.32 -0.01 0.01 -0.10 0.00 0.00 0.03 0.00 0.01 0.03 -0.02 -0.01 0.35 0.07 0.24 -0.18 0.01 0.01 -0.14 0.01 0.00 -0.09 -0.25 -0.16 0.11 0.23 0.16 0.12 -0.06 -0.30 -0.12 -0.01 0.00 0.09 0.00 0.01 0.02 0.00 0.01 0.02 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