Gaussian 09 GINC-KIMIK2026 CBGUSER 000234397 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.60239999999993 0 1 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,1,3,4,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:19ClSOOC3C3C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22581.inp" -scrdir="/scratch/" chk=000234397.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 000234397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 11 11 12 12 10 12 19 5 11 6 11 6 8 9 8 10 12 13 10 14 15 16 17 18 1.724 1.8294 1.3493 1.3873 1.4663 1.3857 1.4675 1.4309 1.3729 1.3736 1.4258 1.3972 1.49 1.0889 1.417 1.0885 1.0982 1.098 1.1068 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 6 3 3 6 4 4 5 8 8 10 5 5 7 6 6 10 1 1 7 3 3 3 4 4 15 2 2 2 7 7 17 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 11 11 6 8 8 5 9 9 10 12 12 7 13 13 10 14 14 7 9 9 4 15 16 15 16 16 7 17 18 17 18 18 99.0543 106.0906 106.0104 109.8053 127.9032 122.2913 110.0 128.1722 121.8277 119.6613 117.7429 122.595 116.9979 121.9298 121.0686 115.5664 122.7617 121.6717 120.4543 115.8898 123.6552 108.0899 107.9028 107.8765 107.8404 107.8171 117.0243 104.8707 110.8753 109.8453 113.6566 111.5487 106.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 11 11 5 5 5 11 11 6 6 6 3 3 8 8 3 3 6 6 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 14 14 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 7 17 18 6 8 4 15 16 5 9 3 15 16 4 9 4 9 7 13 7 13 10 14 10 14 5 13 5 13 1 9 1 9 2 17 18 2 17 18 1 7 1 7 166.6562 43.5912 -73.3539 0.4172 -179.7272 -0.6218 115.7517 -116.9543 -0.3408 179.7874 0.5922 -115.8218 116.9633 -0.0495 179.8319 -179.9146 -0.0332 -179.9014 0.7895 -0.0622 -179.3713 179.9354 -0.2483 0.0772 179.8934 0.1081 179.4235 -179.579 -0.2635 179.6374 -0.0656 -0.6913 179.6057 75.5764 -163.17 -43.2722 -104.1009 17.1528 137.0505 -179.7439 -0.0285 0.4377 -179.8469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4048 LenP2D= 13658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.95D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00070 0.00348 0.01531 0.01802 0.01937 0.02006 0.02031 0.02056 0.02155 0.02198 0.02265 0.06093 0.06568 0.07620 0.10131 0.10793 0.11470 0.11762 0.13700 0.14793 0.15968 0.16274 0.17820 0.19420 0.22595 0.23497 0.24676 0.24867 0.24938 0.25056 0.25775 0.26935 0.30249 0.32700 0.32989 0.33666 0.33755 0.33866 0.34768 0.34952 0.35097 0.36971 0.39657 0.40033 0.42721 0.44927 0.45664 0.47173 0.48659 0.50990 RFO step: Lambda=-6.11204853D-09. 1 2 3 0.00184227 0.00000403 0.00000000 0.00000322 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.45278 3.63784 2.62395 2.67753 2.81030 2.67062 2.81724 2.66848 2.63043 2.63577 2.70438 2.67843 2.84606 2.06577 2.68092 2.06225 2.08917 2.08012 2.07775 2.08062 1.67270 1.83577 1.83392 1.92541 2.23065 2.12666 1.93057 2.22628 2.12595 2.06175 2.07725 2.14415 2.06709 2.12025 2.09579 2.02479 2.13278 2.12562 2.09335 2.02973 2.16011 1.87632 1.90466 1.90339 1.89995 1.90038 1.97657 1.90404 1.87749 1.87152 1.94596 1.93750 1.92469 3.09558 0.98219 -1.08790 0.12296 -3.05139 -0.19393 1.86405 -2.25174 -0.12029 3.05102 0.19296 -1.86807 2.25272 -0.00150 3.11237 -3.11263 0.00124 -3.11054 0.04267 -0.00512 -3.13508 3.11410 -0.02723 0.00524 -3.13609 0.00228 3.13241 -3.13079 -0.00065 -3.13915 0.00455 -0.00643 3.13726 1.42988 -2.78222 -0.62877 -1.70277 0.36832 2.52177 3.13542 -0.00820 -0.00644 3.13312 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -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 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00007 -0.00007 0.00006 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00012 -0.00013 0.00000 0.00000 0.00000 -0.00038 -0.00038 -0.00012 0.00009 0.00001 -0.00012 0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00026 0.00008 0.00003 0.00004 0.00005 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00062 0.00062 0.00058 0.00332 0.00249 -0.00525 -0.00530 -0.00518 -0.00324 -0.00248 0.00522 0.00524 0.00514 -0.00005 -0.00075 0.00072 0.00002 0.00080 0.00075 -0.00012 -0.00017 -0.00075 -0.00070 0.00009 0.00013 0.00011 0.00016 0.00009 0.00014 0.00003 0.00000 0.00005 0.00002 -0.00006 -0.00005 -0.00004 -0.00008 -0.00007 -0.00006 -0.00013 -0.00010 -0.00017 -0.00014 -0.00001 0.00002 -0.00001 0.00003 -0.00008 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00010 0.00009 0.00011 0.00008 0.00009 -0.00009 -0.00012 -0.00008 -0.00002 -0.00006 0.00007 0.00007 0.00008 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00006 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00009 -0.00001 0.00007 -0.00004 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00011 -0.00001 -0.00005 0.00005 -0.00004 0.00002 0.00001 0.00010 -0.00014 0.00007 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00013 -0.00013 0.00000 0.00000 -0.00004 -0.00038 -0.00041 -0.00014 0.00010 0.00001 -0.00011 0.00009 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00024 0.00010 0.00004 0.00000 0.00002 0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00071 0.00071 0.00069 0.00340 0.00259 -0.00534 -0.00542 -0.00526 -0.00326 -0.00254 0.00529 0.00531 0.00522 -0.00008 -0.00075 0.00067 0.00000 0.00077 0.00078 -0.00013 -0.00012 -0.00068 -0.00070 0.00011 0.00009 0.00013 0.00012 0.00013 0.00013 0.00012 -0.00001 0.00012 -0.00002 -0.00012 -0.00010 -0.00009 -0.00011 -0.00010 -0.00008 -0.00024 -0.00011 -0.00022 -0.00009 3.45273 3.63786 2.62396 2.67763 2.81016 2.67069 2.81724 2.66853 2.63040 2.63575 2.70438 2.67845 2.84606 2.06577 2.68094 2.06226 2.08929 2.07999 2.07775 2.08062 1.67266 1.83540 1.83351 1.92527 2.23075 2.12667 1.93047 2.22637 2.12594 2.06177 2.07724 2.14415 2.06707 2.12028 2.09578 2.02479 2.13279 2.12560 2.09337 2.02972 2.16009 1.87608 1.90475 1.90343 1.89995 1.90040 1.97663 1.90407 1.87749 1.87150 1.94595 1.93748 1.92471 3.09629 0.98290 -1.08721 0.12636 -3.04880 -0.19927 1.85862 -2.25700 -0.12355 3.04848 0.19825 -1.86276 2.25794 -0.00158 3.11162 -3.11196 0.00125 -3.10977 0.04345 -0.00524 -3.13521 3.11341 -0.02793 0.00535 -3.13599 0.00241 3.13254 -3.13066 -0.00053 -3.13903 0.00453 -0.00632 3.13725 1.42976 -2.78232 -0.62886 -1.70288 0.36823 2.52168 3.13519 -0.00831 -0.00666 3.13303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.009622 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055631e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 11 11 12 12 10 12 19 5 11 6 11 6 8 9 8 10 12 13 10 14 15 16 17 18 1.8271 1.9251 1.3885 1.4169 1.4871 1.4132 1.4908 1.4121 1.392 1.3948 1.4311 1.4174 1.5061 1.0932 1.4187 1.0913 1.1055 1.1008 1.0995 1.101 -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 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 12 5 6 3 3 6 4 4 5 8 8 10 5 5 7 6 6 10 1 1 7 3 3 3 4 4 15 2 2 2 7 7 17 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 11 11 6 8 8 5 9 9 10 12 12 7 13 13 10 14 14 7 9 9 4 15 16 15 16 16 7 17 18 17 18 18 95.8386 105.182 105.0758 110.3181 127.8066 121.8485 110.6138 127.5564 121.8077 118.1295 119.0179 122.8508 118.4355 121.4813 120.0798 116.0119 122.1991 121.789 119.94 116.2948 123.7651 107.5053 109.1289 109.0564 108.8589 108.8837 113.2491 109.0937 107.5721 107.2302 111.4951 111.0106 110.2765 -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 D42 19 19 19 11 11 5 5 5 11 11 6 6 6 3 3 8 8 3 3 6 6 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 14 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 12 12 12 5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 7 17 18 6 8 4 15 16 5 9 3 15 16 4 9 4 9 7 13 7 13 10 14 10 14 5 13 5 13 1 9 1 9 2 17 18 2 17 18 1 7 1 177.3635 56.2754 -62.3321 7.045 -174.8319 -11.1115 106.8021 -129.0153 -6.8921 174.8105 11.056 -107.0323 129.0716 -0.0861 178.3256 -178.3405 0.0713 -178.221 2.445 -0.2932 -179.6271 178.4247 -1.5599 0.3 -179.6846 0.1305 179.4741 -179.381 -0.0374 -179.8601 0.2605 -0.3685 179.752 81.9259 -159.4093 -36.026 -97.5613 21.1035 144.4867 179.6464 -0.4701 -0.3688 -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 0 195.60239999999993 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,1,3,4,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:19ClSOOC3C3C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.076664 0.000000 5.831801 5.486766 0.000000 5.147465 6.333203 2.374897 0.000000 4.464308 4.417500 1.387315 2.307392 0.000000 3.926398 5.055502 2.305922 1.385741 1.430887 0.000000 2.714066 2.639235 3.720774 4.153772 2.386381 2.785190 0.000000 4.035638 3.238514 2.479812 3.609057 1.372858 2.455818 1.425798 0.000000 2.667130 4.757189 3.606229 2.481922 2.450992 1.373624 2.480852 2.888712 0.000000 1.724005 3.589079 4.111694 3.698722 2.740470 2.361111 1.397202 2.440649 1.417032 0.000000 6.199044 6.575476 1.466321 1.467542 2.280867 2.279420 4.608430 3.628360 3.628944 4.575681 0.000000 3.082354 1.829363 4.971358 5.640807 3.739406 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0.09629 0.05187 -0.01019 -0.00009 -0.06323 0.04887 -0.17792 -0.05660 -0.05226 -0.05096 0.00770 0.04487 -0.04114 -0.23378 0.11726 -0.87492 0.14398 -0.94697 0.21060 -0.23210 0.23194 -0.13733 0.25891 -0.03210 0.28114 0.15030 0.03319 0.00478 -0.14299 0.02235 -0.05063 0.02447 0.03111 -0.08469 0.06460 -0.24736 0.01851 0.05658 0.05998 0.02667 -0.12013 0.00215 0.03707 -0.09526 -0.03244 0.04287 -0.03149 -0.04881 -0.14608 0.05383 0.12913 0.13019 0.02929 -0.20625 0.11061 0.07861 -0.26521 -0.06771 0.00983 0.46943 0.61788 -0.07688 0.47474 0.36124 0.01559 -0.41856 -0.52730 -0.12923 -0.20986 -0.03274 -0.14719 -0.53153 -1.65864 0.34895 0.15338 -0.10878 -0.15207 -0.00680 -0.12499 -0.11060 -0.11393 -0.02446 -0.08843 -0.08580 -0.01581 0.38841 0.28163 0.01598 0.05299 0.00906 0.00799 0.04673 0.41304 -0.00685 0.00769 0.00535 -0.22591 -0.03302 -0.03401 -0.00472 -0.00130 -0.00546 0.03530 -0.01303 0.01934 -0.01262 0.00257 -0.00091 -0.04578 -0.00660 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22405 0.97438 1.00966 1.08695 0.92877 1.79242 1.79424 1.80244 0.22761 0.22754 0.22749 0.79792 0.82064 0.91805 0.71540 0.75673 0.95988 0.74102 1.22740 0.97671 1.00992 1.07171 0.87999 1.79231 1.80848 1.79663 0.21146 0.21013 0.21174 0.63039 0.82062 0.67196 0.46274 0.90296 0.56162 1.13234 0.85931 0.95060 0.89869 0.96878 1.14232 1.32209 0.16602 0.35240 0.45563 1.13235 0.85930 0.95118 0.89735 1.00693 1.10116 1.32436 0.21206 0.30032 0.46057 1.17434 0.81393 0.77410 0.28577 0.84849 0.87166 0.86273 -0.05371 0.03625 0.19995 1.17435 0.81394 0.77452 0.29913 0.78903 0.93994 0.85122 -0.04664 0.00210 0.19838 1.17431 0.81401 0.74945 0.31601 0.89805 0.89710 0.81719 -0.17424 -0.34408 0.19791 1.17427 0.81408 0.74531 0.54236 0.89637 0.94803 0.81032 0.03799 0.21342 0.23987 1.17426 0.81410 0.74412 0.51836 0.88790 0.94994 0.82207 0.01859 0.17838 0.22904 1.17433 0.81390 0.74142 0.70546 0.84969 0.88692 0.86587 0.06880 0.02084 0.25936 1.17459 0.81395 0.77981 0.61105 0.83832 0.64796 1.02479 0.05661 0.05459 0.21602 1.17421 0.81418 0.70795 0.87154 0.90276 0.93383 0.85564 0.18218 0.30290 0.14935 0.51091 0.21120 0.50856 0.21064 0.51632 0.24078 0.51650 0.24151 0.50513 0.20840 0.50839 0.21614 0.51242 0.39075 1.0671 -0.6034 -1.2742 1.7682 -69.5854 -86.8949 -85.3524 2.0062 4.7650 2.0470 11.0255 -6.2840 -4.7415 2.0062 4.7650 2.0470 124.7258 14.3848 -9.6969 34.9048 -24.8210 -8.8532 48.3038 -0.9819 -6.1164 -6.5968 -2233.3866 -1041.9065 -215.2336 -3.5181 33.3640 -27.9601 66.9766 30.6718 50.7876 -638.6452 -463.4960 -213.0012 4.5945 11.7169 -12.8101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,1,3,4,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:19ClSOOC3C3C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.111410 0.000000 5.987779 5.806771 0.000000 5.284129 6.595568 2.401647 0.000000 4.589120 4.688741 1.416886 2.323023 0.000000 4.052836 5.269825 2.321866 1.413232 1.412099 0.000000 2.816443 2.805516 3.782609 4.217695 2.425423 2.819158 0.000000 4.137630 3.499252 2.522519 3.642253 1.391963 2.450708 1.431094 0.000000 2.765436 4.902405 3.644817 2.519063 2.452689 1.394791 2.501348 2.881758 0.000000 1.827132 3.705957 4.164818 3.744543 2.762265 2.386150 1.417366 2.443273 1.418683 0.000000 6.351951 6.841679 1.487149 1.490818 2.307126 2.305589 4.677236 3.672471 3.673401 4.630698 0.000000 3.162297 1.925065 5.050848 5.721116 3.799256 4.325148 1.506073 2.531267 3.887622 2.567699 6.097416 0.000000 5.009031 3.482564 2.837898 4.495241 2.172975 3.446363 2.193449 1.093160 3.974892 3.439431 4.217627 2.734852 0.000000 2.891622 5.728600 4.502547 2.844684 3.451191 2.181409 3.488617 3.973031 1.091296 2.198807 4.228041 4.765945 5.066175 0.000000 6.869230 7.081836 2.123995 2.123736 2.952485 2.950000 5.235583 4.234990 4.233926 5.189337 1.105540 6.620531 4.714218 4.724366 0.000000 7.115557 7.763181 2.119482 2.120475 3.108282 3.105334 5.465537 4.428228 4.427177 5.419761 1.100750 6.865760 4.890652 4.896605 1.842438 0.000000 2.643265 2.488534 5.899624 6.252875 4.573517 4.844942 2.165800 3.433083 4.121431 2.713331 6.825019 1.099499 3.768659 4.821241 7.396028 7.565253 0.000000 4.128921 2.484708 5.131186 6.161522 4.054818 4.827832 2.160919 2.697441 4.612831 3.404963 6.342509 1.101019 2.519207 5.556850 6.929819 7.006778 1.805599 0.000000 4.760903 1.388536 6.982863 7.839766 5.867730 6.476170 3.796007 4.574635 6.018940 4.701001 8.093232 2.485506 4.415531 6.806023 8.397451 8.961874 2.674076 2.718223 0.000000 1.1117800 0.4519630 0.3403997 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4022 LenP2D= 13540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.42D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1316.66964948878 -1316.69523674081 -0.025587252031 -1316.78522480316 -0.089988062352 -1316.78910741600 -0.003882612843 -1316.82071771285 -0.031610296846 -1316.82122633774 -0.000508624896 -1316.82129812980 -0.000071792059 -1316.82131528202 -0.000017152219 -1316.82131631136 -0.000001029339 -1316.82137495981 -0.000058648446 -1316.82137512918 -0.000000169377 -1316.82137502174 0.000000107443 -1316.82137526278 -0.000000241042 -1316.82137526865 -0.000000005869 -1316.82137526890 -0.000000000250 -1316.82137526890 -0.000000000005 -1316.82137526891 -0.000000000004 -1316.82137527 17 1.313055710383e+03 -4.833618455546e+03 1.342315484926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.19811955e-01 -2.37396265e-01 -5.01321514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.036812018 0.031525805 -0.000825532 0.003196138 -0.011333904 0.029279051 0.006903116 -0.015279863 -0.001266945 0.009730504 0.012908147 0.002842011 0.000344770 0.019574905 0.003052124 -0.006260472 -0.020060704 -0.003295268 0.003660816 -0.004416520 -0.009410613 -0.005754508 -0.000606840 -0.001379370 -0.003404115 0.004525196 0.000428455 0.026059013 -0.012999209 0.001822018 0.006906487 -0.001966560 0.000771821 -0.008536411 0.002531535 -0.026951821 -0.000995521 -0.002275270 -0.000603850 0.000399112 0.001838165 0.000162269 0.007569068 -0.001062329 -0.000101678 0.007299695 -0.001340220 0.002009478 0.004600673 0.000281552 0.004340410 0.002644906 0.000965402 0.003236885 -0.017551254 -0.002809288 -0.004109444 0.036812018 0.011207847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.83427805289 -1316.83432072348 -0.000042670590 -1316.83432096434 -0.000000240862 -1316.83432388529 -0.000002920943 -1316.83432298492 0.000000900365 -1316.83432420194 -0.000001217016 -1316.83432430247 -0.000000100526 -1316.83432433037 -0.000000027902 -1316.83432433063 -0.000000000257 -1316.83432433065 -0.000000000026 -1316.83432433068 -0.000000000029 -1316.83432433 11 1.312351373693e+03 -4.795203942052e+03 1.323531398312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709313 -88.079639 -18.825415 -18.823316 -10.029493 -9.987951 -9.984195 -9.977913 -9.943727 -9.941205 -9.934812 -9.931359 -9.188315 -7.681185 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-0.01625 -0.00476 0.00112 0.00482 -0.01069 0.00562 0.01481 0.01639 0.00240 0.02783 0.02252 0.02163 0.01491 -0.04488 0.00047 0.00597 0.03932 -0.01766 0.04411 0.02857 0.00856 0.02408 0.15218 -0.04818 -0.13839 0.07084 0.00025 0.00586 0.02552 -0.09445 0.04639 -0.21556 0.02086 -0.37474 -0.06150 -0.08236 0.22828 0.10740 0.11971 0.09631 0.08773 0.09087 0.15160 1.18222 -0.24259 -0.05395 0.08928 -0.13099 -0.05335 0.01398 -0.01663 0.00782 -0.01642 -0.02177 -0.02760 0.01278 0.04848 0.01768 -0.03510 -0.00886 -0.01219 -0.00658 -0.02411 -0.14426 -0.00297 0.00089 -0.00053 0.04096 0.00517 0.00834 0.00126 0.00228 -0.00003 0.00342 -0.00088 -0.00068 0.00097 -0.00053 0.00074 0.00681 0.00113 0.00002 0.00021 -0.00003 0.00001 0.00014 0.00032 0.00034 0.00041 0.00063 -0.00062 0.00029 0.00010 0.00046 0.00338 0.00005 0.00004 -0.00004 -0.00298 -0.00205 0.00000 -0.00062 0.00020 -0.00263 0.00023 0.01228 0.00901 0.02795 0.03641 0.04019 -0.01616 0.03199 0.00135 -0.00184 -0.00709 0.00243 -0.00712 0.00783 -0.13981 -0.05067 0.04618 0.10867 0.08197 0.00367 0.03118 0.04742 -0.10532 -0.16872 -0.03180 -0.01274 -0.03073 0.00938 0.03531 0.07834 -0.10508 0.00105 -0.78201 0.36542 -0.93194 -0.01302 -0.10365 0.32080 -0.04374 -0.13908 0.22880 0.15337 0.07970 0.00692 -0.00671 -0.10207 -0.04671 -0.02330 0.04795 0.02052 -0.01492 0.07970 0.15655 0.00904 -0.01780 0.07219 0.05115 0.09389 -0.04124 0.02120 -0.08064 -0.05971 0.01628 0.08080 0.05126 -0.11499 0.10190 -0.09595 0.11080 -0.01316 -0.19424 -0.08958 0.03044 0.14539 -0.08627 -0.06539 0.14405 -0.72068 -0.12431 0.64209 -0.03138 0.20073 -0.52127 -0.29762 -0.41124 -0.05129 -0.12224 -0.10834 -0.38727 -1.58260 0.24914 0.06063 -0.04839 0.21180 0.07191 -0.15524 -0.06843 -0.01918 0.02583 -0.07671 0.10772 -0.01945 0.47067 -0.05126 -0.02548 0.03050 0.02272 0.01606 0.07212 0.34311 -0.00719 0.00387 0.00770 -0.22138 -0.03315 -0.03078 -0.00420 0.00082 -0.00659 0.03070 -0.01809 0.01410 -0.01095 0.00139 -0.00252 -0.04456 -0.00674 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97473 1.00999 1.08889 0.93197 1.79126 1.79366 1.80256 0.22814 0.22800 0.22777 0.77756 0.80794 0.91609 0.74141 0.78723 0.97637 0.74106 1.22735 0.97737 1.00974 1.07379 0.89750 1.79263 1.80828 1.79447 0.21182 0.21029 0.21229 0.62716 0.81603 0.64030 0.50472 0.91262 0.56531 1.13242 0.85925 0.95445 0.91053 0.95570 1.13808 1.31108 0.18212 0.36403 0.45437 1.13242 0.85924 0.95510 0.90953 0.98989 1.08691 1.32708 0.22240 0.30722 0.46903 1.17437 0.81396 0.77237 0.29908 0.83899 0.87119 0.85817 -0.04935 0.01893 0.20562 1.17438 0.81396 0.77250 0.32133 0.77994 0.93457 0.85008 -0.04220 -0.00676 0.20140 1.17436 0.81405 0.75145 0.34487 0.89674 0.88592 0.80902 -0.16848 -0.35941 0.20122 1.17431 0.81409 0.74656 0.55702 0.88938 0.94465 0.80250 0.06804 0.21238 0.24258 1.17429 0.81412 0.74590 0.52913 0.88060 0.94981 0.81461 0.01334 0.17615 0.23078 1.17448 0.81391 0.73987 0.73370 0.82183 0.85969 0.85007 0.06170 -0.00059 0.25416 1.17463 0.81398 0.77815 0.62190 0.84556 0.63910 1.00586 0.06904 0.05318 0.20121 1.17431 0.81418 0.71026 0.87145 0.88668 0.93916 0.82220 0.17290 0.29768 0.16141 0.50919 0.22058 0.50634 0.21257 0.51373 0.24714 0.51417 0.24106 0.50718 0.20826 0.51086 0.21731 0.49459 0.40794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C C C H H H H H H H -0.051415 -0.022714 -0.262020 -0.258830 0.196678 0.200805 0.650273 -0.451490 -0.328746 -0.308817 -0.202598 -0.850225 0.270233 0.281096 0.239133 0.244774 0.284560 0.271835 0.097468 0.00000 5.70226940e-01 -3.91054344e-01 -4.82428057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4494 -0.9940 -1.2262 2.1429 -71.2015 -86.4440 -86.1628 3.0341 6.8856 2.3101 10.0679 -5.1746 -4.8934 3.0341 6.8856 2.3101 143.5769 5.3175 -12.2621 35.1312 -31.4168 -13.0761 52.4150 -2.3019 -7.5686 -8.1891 -2414.2404 -1047.0848 -229.1902 12.3894 98.8441 -13.6207 66.0980 73.5569 47.8369 -664.9133 -510.7937 -219.0576 8.6923 29.9002 -12.8301 0 -1316.8343243 8.759E-9 9.572E-6 7.4852596,-3.8471722,-3.6380874,2.2557424,5.1192613,1.7174811 C01 [X(C8H7Cl1O2S1)] 0.5702269 -0.3910543 -0.4824281 @ 0.000003878 -0.000007819 0.000005127 -0.000001133 -0.000008669 0.000003192 0.000019565 0.000032271 -0.000013978 -0.000014155 0.000016686 -0.000016149 -0.000012174 0.000002565 0.000006551 0.000005966 -0.000001802 0.000007554 -0.000001152 -0.000007634 -0.000004974 0.000006163 -0.000002038 -0.000000643 0.000000089 -0.000000760 0.000002338 -0.000015609 0.000010353 -0.000000768 -0.000010685 -0.000035963 0.000008613 0.000007049 -0.000000594 -0.000001691 0.000002077 0.000000529 -0.000001389 -0.000003996 0.000000328 0.000004341 0.000007167 0.000007206 0.000002219 0.000000045 0.000008911 0.000003795 0.000000270 -0.000003148 0.000001455 0.000002536 -0.000003253 -0.000001094 0.000004097 -0.000007169 -0.000004498 195.60239999999993 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,1,3,4,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:19ClSOOC3C3C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000234397 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.60239999999993 0 1 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,1,3,4,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:19ClSOOC3C3C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23353.inp" -scrdir="/scratch/" chk=000234397-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 000234397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000080 0.000028 0.160990 0.033006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.886949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.4868819365 150 340 150 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,1,3,4,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:19ClSOOC3C3C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.111410 0.000000 5.987778 5.806770 0.000000 5.284128 6.595568 2.401647 0.000000 4.589120 4.688740 1.416886 2.323023 0.000000 4.052836 5.269825 2.321866 1.413231 1.412099 0.000000 2.816443 2.805516 3.782609 4.217695 2.425422 2.819158 0.000000 4.137629 3.499252 2.522518 3.642252 1.391962 2.450708 1.431094 0.000000 2.765436 4.902404 3.644816 2.519063 2.452689 1.394791 2.501348 2.881758 0.000000 1.827132 3.705958 4.164818 3.744543 2.762265 2.386150 1.417366 2.443273 1.418683 0.000000 6.351951 6.841679 1.487149 1.490818 2.307126 2.305589 4.677236 3.672470 3.673401 4.630698 0.000000 3.162297 1.925065 5.050847 5.721115 3.799255 4.325149 1.506073 2.531266 3.887622 2.567700 6.097416 0.000000 5.009031 3.482564 2.837898 4.495241 2.172975 3.446363 2.193449 1.093160 3.974892 3.439431 4.217627 2.734852 0.000000 2.891622 5.728600 4.502546 2.844683 3.451190 2.181409 3.488616 3.973030 1.091296 2.198807 4.228041 4.765945 5.066175 0.000000 6.869229 7.081836 2.123996 2.123736 2.952485 2.950000 5.235582 4.234990 4.233925 5.189337 1.105539 6.620530 4.714218 4.724365 0.000000 7.115557 7.763181 2.119482 2.120476 3.108282 3.105334 5.465537 4.428228 4.427177 5.419762 1.100751 6.865760 4.890651 4.896605 1.842439 0.000000 2.643266 2.488534 5.899624 6.252875 4.573517 4.844942 2.165800 3.433083 4.121431 2.713332 6.825019 1.099499 3.768659 4.821241 7.396028 7.565254 0.000000 4.128921 2.484707 5.131185 6.161521 4.054817 4.827832 2.160919 2.697441 4.612831 3.404963 6.342508 1.101018 2.519207 5.556850 6.929818 7.006778 1.805599 0.000000 4.760904 1.388536 6.982863 7.839765 5.867729 6.476170 3.796007 4.574635 6.018939 4.701001 8.093232 2.485506 4.415531 6.806023 8.397451 8.961874 2.674076 2.718222 0.000000 C8H7ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,1,3,4,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:19ClSOOC3C3C3C3C3C3CCHHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.1117800 0.4519631 0.3403997 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= 4465 NPrTT= 22007 LenC2= 4022 LenP2D= 13540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.42D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1316.69684144890 -1316.71729133061 -0.020449881707 -1316.80250384681 -0.085212516203 -1316.80530076005 -0.002796913238 -1316.83365698811 -0.028356228064 -1316.83420710287 -0.000550114754 -1316.83428254910 -0.000075446229 -1316.83429793858 -0.000015389480 -1316.83429888132 -0.000000942743 -1316.83431700773 -0.000018126415 -1316.83431722808 -0.000000220347 -1316.83431713245 0.000000095632 -1316.83431734474 -0.000000212295 -1316.83431735254 -0.000000007792 -1316.83431735303 -0.000000000490 -1316.83431735306 -0.000000000037 -1316.83431735306 0.000000000004 -1316.83431735 17 1.312351354849e+03 -4.795203987226e+03 1.323531433088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 3.54D+02 1.16D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 1.03D+02 1.74D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 6.79D-01 9.83D-02. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 9.69D-04 5.39D-03. 50 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 1.13D-07 3.66D-05. 8 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 7.23D-12 3.99D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 1.68D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.094 1.073 113.845 5.471 -3.690 68.359 312.811 6.847 230.444 16.160 -16.870 116.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665.200S 2017-12-15T11:24:13.000+01:00 -100.70931 -88.07965 -18.82541 -18.82332 -10.02949 -9.98795 -9.98419 -9.97791 -9.94373 -9.94120 -9.93481 -9.93136 -9.18831 -7.68119 -7.01411 -7.00030 -7.00001 -5.70474 -5.70016 -5.68925 -1.04266 -0.95933 -0.82508 -0.77439 -0.74084 -0.69405 -0.68746 -0.63504 -0.59822 -0.57970 -0.55532 -0.48659 -0.47555 -0.47377 -0.45449 -0.42405 -0.41591 -0.40570 -0.38605 -0.37284 -0.36581 -0.35165 -0.33661 -0.32999 -0.32470 -0.32054 -0.29611 -0.27517 -0.26352 -0.23329 -0.20106 -0.19603 -0.06149 -0.05028 -0.02639 -0.00410 0.01728 0.03030 0.03980 0.06630 0.08664 0.09440 0.12216 0.12430 0.13770 0.15627 0.16509 0.16932 0.17793 0.19221 0.22190 0.22649 0.23467 0.25088 0.26221 0.27740 0.29418 0.29430 0.31169 0.32064 0.33143 0.33915 0.34842 0.37146 0.38335 0.38664 0.39286 0.40883 0.41784 0.42938 0.44002 0.45889 0.47561 0.49880 0.51363 0.53728 0.57030 0.57434 0.59066 0.60270 0.62300 0.66816 0.67626 0.69592 0.71185 0.73592 0.75076 0.76559 0.79585 0.80370 0.82894 0.83698 0.87011 0.91126 0.92514 0.95282 0.97317 0.99247 1.02275 1.05094 1.06973 1.09517 1.13212 1.14382 1.19156 1.27512 1.28444 1.36921 1.72558 1.73931 5.11666 5.14074 5.18602 5.87692 5.90693 5.92349 7.29344 8.83554 22.24814 22.44357 22.48653 22.55004 22.59410 22.64820 22.66727 22.76127 41.51419 41.53007 191.51360 217.74153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C C C H H H H H H H -0.051435 -0.022710 -0.262077 -0.258881 0.196676 0.200822 0.650272 -0.451471 -0.328740 -0.308838 -0.202502 -0.850223 0.270261 0.281111 0.239123 0.244756 0.284551 0.271830 0.097474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O C C C C C C C C -0.051435 0.074765 -0.262077 -0.258881 0.196676 0.200822 0.650272 -0.181209 -0.047630 -0.308838 0.281377 -0.293841 0.00000 -5.81705903e-01 -3.52934651e-01 4.98065792e-01 1.74093958e+02 1.07325575e+00 1.13844888e+02 5.47068006e+00 -3.68962505e+00 6.83591419e+01 -7.7477 -6.6391 -0.0036 -0.0031 -0.0012 4.1929 29.8824 57.0326 78.8156 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 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 29.8077 56.9249 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