Gaussian 09 GINC-KIMIK2020 CBGUSER 000200417 EM64L-G09RevD.01 5-Nov-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 226.2537999999999 0 1 AuxInfo=1/0/N:15,9,13,14,10,11,12,5,7,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;;s10s12;s11s12;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17661.inp" -scrdir="/scratch/" chk=000200417.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 000200417 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 7 7 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 5 8 8 6 6 7 8 6 9 16 10 11 17 18 19 13 20 14 21 13 14 15 22 23 24 25 26 1.8273 1.7788 1.6097 1.202 1.4475 1.4585 1.39 1.5214 1.5114 1.1203 1.4023 1.4027 1.0995 1.1028 1.1003 1.3953 1.0892 1.395 1.0896 1.405 1.4053 1.4933 1.0891 1.0891 1.1008 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 6 6 7 1 1 1 6 6 9 3 3 4 4 4 10 1 1 2 5 5 5 17 17 18 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 12 12 12 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 7 8 8 6 9 16 9 16 16 4 5 5 10 11 11 2 4 4 17 18 19 18 19 19 13 20 20 14 21 21 14 15 15 12 22 22 12 23 23 24 25 26 25 26 26 95.337 120.676 118.2026 121.121 106.1201 110.0808 108.914 111.5881 109.0685 110.9233 121.8997 126.715 111.3813 119.1637 119.4706 121.3641 123.7163 108.9528 127.3299 111.7948 111.0502 112.7839 107.0429 106.9792 106.8612 118.9811 120.6339 120.3846 118.9495 120.6829 120.3659 119.5752 120.2038 120.2167 120.5497 119.4762 119.9741 120.5799 119.4694 119.9506 110.6672 112.3807 112.408 107.118 107.1306 106.824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 9 9 16 16 1 1 1 6 6 6 16 16 16 4 4 11 11 4 4 10 10 7 7 20 20 7 7 21 21 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 6 9 16 2 4 3 5 3 5 10 11 10 11 1 2 1 2 3 4 3 4 3 4 17 18 19 17 18 19 17 18 19 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 24 25 26 24 25 26 -0.6704 120.2223 -117.9615 -179.9804 0.3577 -1.5224 179.1614 178.6817 -0.6345 71.5809 -107.9657 -108.6292 71.8243 0.102 -179.5444 -179.693 0.6607 -178.4593 0.8165 61.6255 -119.0987 -61.2715 118.0043 64.5981 -175.922 -56.0043 -177.8485 -58.3686 61.549 -56.0165 63.4634 -176.619 -179.4872 0.2703 0.0505 179.808 179.6673 -0.7966 0.131 179.6671 -0.2337 179.7918 -179.9918 0.0337 -0.1312 179.8096 -179.6688 0.272 0.2339 -179.7917 179.4735 -0.5521 -0.0482 -179.9887 -179.2877 0.7718 -89.132 30.5734 151.1283 90.1027 -150.192 -29.637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6504 LenP2D= 21066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.96D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00512 0.00620 0.00856 0.01160 0.01395 0.01541 0.01723 0.02028 0.02073 0.02075 0.02094 0.02098 0.02112 0.02116 0.02852 0.04454 0.04789 0.05713 0.05807 0.05907 0.07154 0.07287 0.08026 0.14558 0.15906 0.15953 0.15999 0.16000 0.16000 0.16001 0.16007 0.16032 0.16044 0.16132 0.19149 0.21938 0.22013 0.22997 0.23525 0.24422 0.24993 0.25026 0.25084 0.25107 0.26177 0.27011 0.29502 0.31191 0.31662 0.33311 0.33545 0.33610 0.33662 0.33715 0.33840 0.33847 0.34681 0.34855 0.34904 0.34917 0.34988 0.37412 0.41388 0.41644 0.44832 0.44968 0.45020 0.45633 0.46763 0.48309 0.93243 RFO step: Lambda=-1.11040029D-06. 1 2 3 0.00196457 0.00000231 0.00000000 0.00000322 0.00000264 0.00000264 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.59489 3.45128 3.17151 2.36785 2.69335 2.74949 2.66869 2.89542 2.90927 2.08651 2.66504 2.66603 2.08424 2.08710 2.08434 2.66507 2.06795 2.66410 2.06749 2.68069 2.68198 2.86874 2.07137 2.07145 2.09263 2.08618 2.08598 1.61540 2.08990 2.06323 2.13003 1.85215 1.96884 1.86763 1.95275 1.88710 1.93063 2.16456 2.14749 1.97109 2.08437 2.09382 2.10484 2.13772 1.92264 2.22278 1.93256 1.90462 1.93932 1.89691 1.89355 1.89606 2.08411 2.09545 2.10362 2.08340 2.09501 2.10472 2.06323 2.10948 2.11030 2.11508 2.08249 2.08562 2.11569 2.08172 2.08578 1.93501 1.94661 1.94773 1.87212 1.87267 1.88625 0.01207 2.15618 -1.99990 3.11256 -0.01975 0.00241 3.13477 3.13669 -0.01413 1.10013 -2.02222 -2.03386 1.12697 0.02347 -3.10828 -3.12561 0.02583 3.13063 -0.00184 0.97639 -2.15608 -1.15388 1.99684 1.11109 -3.08487 -0.99450 -3.08520 -0.99797 1.09239 -0.98008 1.10715 -3.08567 -3.12343 0.01548 -0.00119 3.13771 3.12731 -0.02530 0.00518 3.13576 -0.00048 -3.14020 -3.13937 0.00409 -0.00762 3.13379 -3.13814 0.00328 -0.00183 3.13789 3.12029 -0.02318 0.00592 -3.13549 -3.11618 0.02559 -1.55790 0.52713 2.63882 1.56369 -2.63447 -0.52277 -0.00013 0.00017 0.00046 -0.00012 0.00035 -0.00014 0.00010 0.00015 0.00014 -0.00002 0.00011 0.00008 0.00003 0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 0.00007 0.00005 0.00005 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 -0.00003 -0.00009 0.00012 0.00007 0.00004 0.00000 -0.00009 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00004 0.00005 -0.00009 -0.00006 0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00004 -0.00006 0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00004 0.00005 -0.00003 -0.00004 -0.00003 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00048 0.00076 0.00010 0.00039 -0.00030 0.00039 0.00028 0.00036 -0.00018 0.00017 0.00012 0.00010 0.00003 0.00009 0.00020 0.00006 0.00022 0.00005 0.00019 0.00017 0.00030 0.00010 0.00011 0.00010 0.00011 0.00011 -0.00009 -0.00018 -0.00017 0.00034 0.00017 0.00038 0.00015 -0.00018 -0.00048 -0.00006 0.00012 -0.00012 -0.00005 0.00007 0.00017 -0.00024 -0.00008 0.00009 0.00001 -0.00007 -0.00008 -0.00001 -0.00003 0.00005 0.00015 0.00013 -0.00005 -0.00008 0.00011 -0.00004 -0.00007 -0.00029 0.00015 0.00014 0.00013 -0.00006 -0.00007 0.00015 -0.00007 -0.00008 0.00016 -0.00009 -0.00008 -0.00005 -0.00005 0.00012 -0.00018 -0.00005 0.00021 -0.00008 -0.00035 0.00081 -0.00054 0.00031 -0.00104 -0.00336 -0.00329 -0.00284 -0.00278 0.00087 0.00058 0.00036 0.00007 -0.00067 0.00067 -0.00115 0.00019 -0.00063 0.00071 0.00026 0.00013 0.00025 0.00062 0.00049 0.00062 -0.00015 -0.00028 -0.00015 0.00005 0.00009 -0.00001 0.00003 -0.00005 -0.00003 0.00002 0.00004 0.00002 0.00008 -0.00003 0.00004 -0.00003 -0.00014 -0.00005 -0.00016 -0.00002 -0.00008 0.00004 -0.00002 0.00003 0.00014 -0.00003 0.00009 -0.00062 -0.00064 -0.00061 -0.00057 -0.00059 -0.00055 -0.00114 0.00014 0.00028 -0.00040 0.00105 -0.00019 0.00001 0.00030 0.00010 0.00012 0.00016 0.00012 0.00003 0.00001 -0.00002 -0.00012 -0.00004 -0.00011 -0.00005 -0.00002 -0.00006 -0.00016 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00014 0.00001 -0.00031 0.00031 0.00037 0.00023 0.00044 -0.00043 -0.00018 -0.00038 -0.00003 0.00037 -0.00032 0.00013 0.00014 -0.00026 -0.00031 0.00011 0.00020 0.00001 0.00015 -0.00009 -0.00009 -0.00007 0.00009 0.00012 0.00013 -0.00024 0.00013 0.00011 -0.00024 -0.00004 0.00008 -0.00004 0.00003 -0.00011 0.00008 0.00003 -0.00008 0.00006 0.00004 0.00001 -0.00009 0.00004 0.00000 0.00001 0.00002 -0.00012 -0.00016 -0.00001 -0.00027 -0.00173 -0.00044 -0.00177 -0.00048 0.00059 0.00029 0.00063 0.00034 0.00049 0.00021 0.00044 0.00016 0.00151 0.00024 0.00124 -0.00003 0.00211 0.00084 -0.00003 -0.00004 0.00012 0.00030 0.00029 0.00045 -0.00047 -0.00048 -0.00033 -0.00035 -0.00010 -0.00005 0.00020 0.00030 0.00054 0.00000 0.00024 0.00002 0.00010 -0.00024 -0.00016 0.00009 0.00017 -0.00015 -0.00008 0.00007 -0.00001 0.00009 0.00001 -0.00013 -0.00020 -0.00015 -0.00022 -0.00139 -0.00130 -0.00135 -0.00137 -0.00129 -0.00133 -0.00107 0.00062 0.00104 -0.00030 0.00143 -0.00050 0.00040 0.00057 0.00046 -0.00006 0.00033 0.00024 0.00013 0.00004 0.00006 0.00007 0.00002 0.00011 0.00000 0.00017 0.00011 0.00013 0.00010 0.00011 0.00009 0.00008 0.00011 0.00006 -0.00017 -0.00048 0.00065 0.00055 0.00061 0.00059 -0.00061 -0.00065 -0.00044 0.00010 0.00025 -0.00035 0.00020 0.00031 -0.00050 -0.00040 0.00020 0.00020 -0.00007 0.00007 -0.00010 -0.00012 -0.00002 0.00024 0.00025 0.00008 -0.00032 0.00024 0.00007 -0.00031 -0.00033 0.00023 0.00010 0.00016 -0.00018 0.00001 0.00018 -0.00016 -0.00002 0.00020 -0.00008 -0.00018 -0.00001 -0.00006 0.00013 -0.00016 -0.00017 0.00006 -0.00008 -0.00062 -0.00092 -0.00099 -0.00146 -0.00153 -0.00277 -0.00300 -0.00221 -0.00244 0.00136 0.00079 0.00080 0.00023 0.00084 0.00091 0.00010 0.00016 0.00148 0.00155 0.00023 0.00009 0.00037 0.00092 0.00078 0.00106 -0.00062 -0.00076 -0.00048 -0.00030 -0.00001 -0.00006 0.00023 0.00025 0.00051 0.00001 0.00028 0.00003 0.00017 -0.00026 -0.00012 0.00007 0.00002 -0.00020 -0.00024 0.00005 -0.00009 0.00013 -0.00001 -0.00010 -0.00006 -0.00018 -0.00013 -0.00201 -0.00194 -0.00196 -0.00193 -0.00187 -0.00188 3.59382 3.45190 3.17255 2.36754 2.69478 2.74900 2.66908 2.89600 2.90972 2.08645 2.66536 2.66627 2.08436 2.08714 2.08440 2.66514 2.06797 2.66421 2.06749 2.68085 2.68209 2.86887 2.07147 2.07156 2.09272 2.08626 2.08609 1.61546 2.08973 2.06275 2.13068 1.85270 1.96945 1.86821 1.95213 1.88645 1.93019 2.16466 2.14774 1.97074 2.08456 2.09413 2.10433 2.13732 1.92284 2.22298 1.93249 1.90469 1.93922 1.89679 1.89353 1.89631 2.08436 2.09553 2.10330 2.08365 2.09508 2.10441 2.06290 2.10972 2.11040 2.11524 2.08231 2.08564 2.11587 2.08156 2.08575 1.93521 1.94653 1.94756 1.87210 1.87261 1.88638 0.01191 2.15600 -1.99984 3.11248 -0.02038 0.00149 3.13378 3.13523 -0.01566 1.09736 -2.02523 -2.03607 1.12453 0.02482 -3.10749 -3.12481 0.02606 3.13147 -0.00093 0.97648 -2.15592 -1.15240 1.99839 1.11132 -3.08478 -0.99414 -3.08428 -0.99719 1.09346 -0.98070 1.10639 -3.08615 -3.12373 0.01547 -0.00126 3.13794 3.12756 -0.02478 0.00520 3.13604 -0.00045 -3.14003 -3.13963 0.00397 -0.00755 3.13381 -3.13833 0.00303 -0.00178 3.13779 3.12041 -0.02320 0.00582 -3.13555 -3.11636 0.02546 -1.55991 0.52519 2.63687 1.56176 -2.63634 -0.52465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000067 0.008332 0.001965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.237440e-06 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 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 7 7 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 5 8 8 6 6 7 8 6 9 16 10 11 17 18 19 13 20 14 21 13 14 15 22 23 24 25 26 1.9023 1.8263 1.6783 1.253 1.4253 1.455 1.4122 1.5322 1.5395 1.1041 1.4103 1.4108 1.1029 1.1044 1.103 1.4103 1.0943 1.4098 1.0941 1.4186 1.4192 1.5181 1.0961 1.0962 1.1074 1.104 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 6 6 7 1 1 1 6 6 9 3 3 4 4 4 10 1 1 2 5 5 5 17 17 18 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 12 12 12 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 7 8 8 6 9 16 9 16 16 4 5 5 10 11 11 2 4 4 17 18 19 18 19 19 13 20 20 14 21 21 14 15 15 12 22 22 12 23 23 24 25 26 25 26 26 92.5554 119.7426 118.2143 122.0418 106.1202 112.8062 107.0071 111.8841 108.1229 110.6169 124.0201 123.0422 112.9354 119.4253 119.967 120.5984 122.4822 110.1592 127.3561 110.7274 109.127 111.115 108.6847 108.4922 108.6364 119.4107 120.0605 120.5286 119.3703 120.035 120.5916 118.2144 120.8644 120.9116 121.1849 119.3176 119.4974 121.2201 119.2738 119.5061 110.8681 111.5326 111.597 107.2645 107.2959 108.0742 -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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 9 9 16 16 1 1 1 6 6 6 16 16 16 4 4 11 11 4 4 10 10 7 7 20 20 7 7 21 21 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,5,7,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;;s10s12;s11s12;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989002 0.000000 3.865186 4.999208 0.000000 2.588880 2.690165 2.319237 0.000000 1.827262 4.248936 2.438486 2.452717 0.000000 2.682812 3.979317 1.201998 1.447492 1.521448 0.000000 3.999697 3.120177 2.836619 1.458541 3.831048 2.525233 0.000000 1.778794 1.609726 3.542119 1.389998 2.666016 2.434964 2.480952 0.000000 2.742237 5.243990 3.071642 3.524469 1.511447 2.508277 4.791739 3.740505 0.000000 4.896363 3.992157 3.226078 2.467237 4.579625 3.222212 1.402319 3.468120 5.704327 0.000000 4.767357 3.446555 3.753268 2.471417 4.738509 3.509198 1.402682 3.196976 5.404741 2.445725 0.000000 6.756251 5.143727 4.990717 4.247446 6.560998 5.134524 2.788925 5.110742 7.409756 2.431788 2.432189 0.000000 6.225645 4.924798 4.335467 3.741689 5.926038 4.509328 2.410275 4.686881 6.960682 1.395296 2.808522 1.404961 0.000000 6.124513 4.494450 4.739523 3.743944 6.049004 4.717772 2.409917 4.489938 6.719799 2.807871 1.394971 1.405326 2.428555 0.000000 8.242450 6.471466 6.345516 5.740682 8.037570 6.589712 4.282194 6.575412 8.851333 3.797574 3.797867 1.493314 2.512939 2.513415 0.000000 2.433349 4.930120 2.803627 3.179818 1.120331 2.164180 4.482693 3.401519 2.179229 4.951249 5.566222 7.139514 6.319121 6.808586 8.594665 0.000000 2.995290 5.787764 4.090421 4.411762 2.174224 3.475299 5.760442 4.373525 1.099457 6.660416 6.389903 8.438748 7.957237 7.734325 9.895272 2.514798 0.000000 3.735556 6.094549 2.871910 4.022846 2.167524 2.760676 5.117141 4.538811 1.102837 5.899874 5.732616 7.553950 7.084219 6.947791 8.938802 2.552902 1.770821 0.000000 2.933652 5.019500 3.407244 3.517522 2.187030 2.810642 4.668994 3.665588 1.100275 5.776415 5.002299 7.185870 6.943216 6.319136 8.599657 3.115769 1.768032 1.769399 0.000000 4.788078 4.302288 3.153573 2.689216 4.371969 3.160361 2.170131 3.618133 5.641861 1.089209 3.432187 3.420228 2.161165 3.897071 4.672725 4.499127 6.522344 5.811188 5.916463 0.000000 4.551012 3.358842 4.062668 2.696928 4.664794 3.665491 2.171339 3.142620 5.096669 3.432866 1.089644 3.420851 3.898152 2.161035 4.673110 5.632513 6.027200 5.511990 4.501405 4.332216 0.000000 7.016364 5.771916 4.985697 4.616079 6.653780 5.261656 3.397850 5.547662 7.755646 2.151382 3.897607 2.165400 1.089089 3.416706 2.722576 6.902569 8.733695 7.818920 7.838176 2.482135 4.987240 0.000000 6.856312 5.108065 5.603256 4.619686 6.848638 5.578317 3.397642 5.249658 7.369586 3.896988 2.151042 2.165503 3.416521 1.089119 2.722824 7.686669 8.371288 7.599951 6.836591 4.986189 2.481627 4.318249 0.000000 8.771367 7.269771 6.436434 6.206807 8.357858 6.861944 4.777076 7.189251 9.062381 4.285583 4.289893 2.145266 3.032882 3.040311 1.100820 8.899882 10.138531 9.020310 8.816364 5.115961 5.124018 3.140754 3.154161 0.000000 8.704430 6.851337 6.881849 6.245686 8.544056 7.113970 4.811865 7.030220 9.485644 4.063109 4.561783 2.164726 2.690414 3.392003 1.098544 8.998405 10.507794 9.588263 9.324089 4.767450 5.507968 2.494143 3.715047 1.769320 0.000000 8.653961 6.639032 7.068660 6.247146 8.605305 7.209584 4.812181 6.939079 9.356154 4.563442 4.061667 2.165037 3.394692 2.687581 1.098516 9.252932 10.384221 9.511435 8.993532 5.511051 4.764069 3.720157 2.487019 1.769442 1.764113 0.000000 0.9365563 0.3069906 0.2560331 -10.00759 -9.96697 -9.95697 -9.92256 -9.91724 -9.91707 -9.91371 -9.91013 -9.91006 -9.89439 -7.71826 -7.65893 -5.74094 -5.73577 -5.72786 -5.68147 -5.67620 -5.66887 -1.02024 -0.92163 -0.80728 -0.78073 -0.74625 -0.71225 -0.69275 -0.67481 -0.63656 -0.60941 -0.57245 -0.56223 -0.55953 -0.51759 -0.47119 -0.45925 -0.43700 -0.42940 -0.41705 -0.40400 -0.39521 -0.39045 -0.38361 -0.37955 -0.36790 -0.35517 -0.35029 -0.34233 -0.33946 -0.32892 -0.32617 -0.31630 -0.31234 -0.25116 -0.24616 -0.23853 -0.22532 -0.21722 -0.19449 -0.08985 -0.05347 -0.04498 -0.03273 -0.00760 0.02748 0.07345 0.07754 0.08769 0.09673 0.10732 0.11255 0.13119 0.13253 0.13819 0.13972 0.15217 0.15632 0.15999 0.16562 0.16725 0.17393 0.17634 0.19269 0.20632 0.22201 0.23091 0.24316 0.25308 0.25679 0.26553 0.26660 0.28048 0.28698 0.30427 0.31421 0.32035 0.32553 0.33138 0.34015 0.34669 0.35586 0.36366 0.36501 0.37242 0.38725 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0.00280 -0.00355 0.00550 0.01499 0.00711 -0.00238 -0.04325 -0.01213 -0.04488 -0.00377 -0.00709 -0.00328 -0.00215 0.00692 -0.08970 0.01417 -0.12471 -0.01765 -0.00330 -0.00672 0.00229 -0.00865 -0.00196 1 S 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 N 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 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 N 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22728 0.97845 1.00691 1.08807 0.84940 1.79405 1.79360 1.80849 0.21091 0.21134 0.20896 0.65179 0.64363 0.83261 0.40112 0.37258 0.82744 0.74102 1.22738 0.97720 1.00879 1.07470 0.84249 1.80612 1.79496 1.79673 0.20981 0.21234 0.21199 0.79777 0.64490 0.66506 0.72986 0.38677 0.66583 1.13246 0.85918 0.97754 0.83211 1.28025 1.11333 1.01453 0.36972 0.23267 0.32939 1.15924 0.83091 0.82415 0.73686 0.97193 0.98875 1.11637 0.16685 0.04113 0.40317 1.17427 0.81404 0.71320 0.76836 0.89132 0.84326 0.92030 0.11321 0.13194 0.21742 1.17453 0.81395 0.79524 0.20129 0.90104 0.84642 0.75003 0.06217 0.05533 0.12787 1.17434 0.81405 0.75982 0.33229 0.77641 0.89322 0.91378 -0.16567 0.09292 -0.08118 1.17446 0.81407 0.78549 0.63050 0.89098 0.91392 0.78460 0.23149 0.14970 0.28313 1.17421 0.81435 0.72629 0.66721 0.91351 0.94609 0.86517 0.18782 0.23213 0.11921 1.17437 0.81399 0.75655 0.52641 0.93100 0.81974 0.87552 0.06961 0.18991 0.18391 1.17437 0.81400 0.75752 0.51402 0.93570 0.82110 0.86795 0.08623 0.20716 0.14691 1.17440 0.81402 0.76225 0.36406 0.91320 0.80885 0.86536 -0.13133 0.04466 -0.09238 1.17436 0.81403 0.75250 0.54079 0.92383 0.82730 0.87970 0.10987 0.21094 0.15302 1.17436 0.81404 0.75250 0.54019 0.92129 0.82816 0.88144 0.08644 0.19921 0.18485 1.17416 0.81431 0.72456 0.72402 0.88182 0.93366 0.93637 0.14265 0.24091 0.24729 0.49908 0.19063 0.51019 0.24548 0.50712 0.24247 0.50829 0.25109 0.51590 0.23784 0.51547 0.22763 0.51849 0.24111 0.51852 0.24109 0.50876 0.25055 0.51208 0.25856 0.51215 0.25835 -0.5006 -1.8547 -1.0264 2.1781 -82.3816 -114.5875 -99.5053 -5.4878 -1.6890 -9.4271 16.4432 -15.7627 -0.6805 -5.4878 -1.6890 -9.4271 -92.7607 -52.4396 -72.2788 -40.9610 -49.7591 -34.1639 -33.3227 -24.3236 -26.1315 1.0424 -3910.3353 -1209.4335 -532.6178 -162.5814 -122.6972 -95.4365 -158.0140 -115.1343 -154.1077 -910.3477 -784.9176 -270.6338 -80.2192 -38.9055 -39.0605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,5,7,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;;s10s12;s11s12;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073167 0.000000 3.976098 5.129199 0.000000 2.666001 2.772578 2.366373 0.000000 1.902332 4.347953 2.451790 2.465963 0.000000 2.754097 4.042656 1.253011 1.425258 1.532192 0.000000 4.074902 3.204211 2.856969 1.454970 3.831779 2.491154 0.000000 1.826338 1.678292 3.608052 1.412208 2.695215 2.434920 2.508282 0.000000 2.873913 5.445105 3.040272 3.594260 1.539517 2.544827 4.840450 3.855272 0.000000 5.008563 4.177805 3.123179 2.474264 4.540956 3.132419 1.410277 3.556459 5.664445 0.000000 4.826802 3.420968 3.864160 2.481518 4.792608 3.544435 1.410804 3.183073 5.548550 2.450459 0.000000 6.883107 5.266006 5.012057 4.292245 6.598191 5.139126 2.837404 5.192218 7.478234 2.464355 2.464933 0.000000 6.349504 5.104789 4.258914 3.763992 5.908359 4.450043 2.435401 4.780646 6.940607 1.410294 2.820984 1.418558 0.000000 6.206860 4.507082 4.826912 3.768052 6.102874 4.747823 2.434913 4.509703 6.847900 2.820134 1.409783 1.419241 2.435199 0.000000 8.395646 6.619956 6.378290 5.809997 8.094756 6.615546 4.355306 6.684674 8.932762 3.855925 3.856587 1.518071 2.554671 2.555854 0.000000 2.463065 4.960234 2.803475 3.142057 1.104136 2.149229 4.430856 3.371585 2.187765 4.858095 5.567042 7.122012 6.246333 6.809008 8.597212 0.000000 3.106158 5.990344 4.057713 4.475551 2.188258 3.502707 5.808355 4.483610 1.102930 6.627580 6.529597 8.512964 7.944320 7.863982 9.984157 2.514109 0.000000 3.844598 6.251337 2.771347 4.041820 2.168911 2.759584 5.106631 4.608948 1.104446 5.753140 5.854820 7.548021 6.956787 7.042194 8.940600 2.537178 1.793526 0.000000 3.052690 5.249960 3.367512 3.596368 2.193197 2.832497 4.735795 3.796865 1.102984 5.758894 5.170718 7.277553 6.947063 6.472029 8.705353 3.107826 1.790175 1.793027 0.000000 4.910333 4.539189 2.959408 2.692399 4.290973 3.021217 2.175431 3.730919 5.529177 1.094311 3.440339 3.455855 2.180445 3.914438 4.733880 4.360480 6.418376 5.561702 5.831803 0.000000 4.574486 3.219760 4.238505 2.703533 4.752431 3.743961 2.175431 3.072150 5.320091 3.439851 1.094068 3.456599 3.915031 2.180453 4.735054 5.667177 6.240416 5.751045 4.759936 4.340830 0.000000 7.152309 5.991366 4.861669 4.640821 6.616299 5.182890 3.426103 5.661082 7.691159 2.168933 3.917088 2.178306 1.096122 3.431243 2.759341 6.808058 8.676468 7.623021 7.801547 2.502924 5.011123 0.000000 6.925407 5.064029 5.731211 4.646812 6.924360 5.634851 3.425573 5.249473 7.542346 3.916271 2.168033 2.179049 3.431226 1.096164 2.761198 7.710471 8.545691 7.762601 7.036489 5.010566 2.502621 4.341265 0.000000 8.912292 7.401821 6.476986 6.273273 8.410105 6.895350 4.849961 7.285471 9.111121 4.346575 4.347748 2.174502 3.080891 3.084412 1.107370 8.919704 10.193504 8.998920 8.868443 5.180686 5.184513 3.189417 3.196124 0.000000 8.865370 7.044622 6.857739 6.306444 8.573775 7.104566 4.875309 7.155904 9.530055 4.111008 4.613656 2.180245 2.720959 3.429030 1.103958 8.961707 10.560861 9.526880 9.404314 4.817802 5.565339 2.517627 3.754806 1.780623 0.000000 8.792924 6.741784 7.128620 6.309724 8.674314 7.245486 4.876487 7.027861 9.481360 4.613833 4.112782 2.180966 3.429282 2.722363 1.103850 9.258759 10.517476 9.572984 9.152805 5.565894 4.819433 3.754840 2.518608 1.780896 1.786994 0.000000 0.8879852 0.3027273 0.2469919 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6482 LenP2D= 20925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 183 183 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1350.68775879604 -1350.52421559381 0.163543202230 -1350.85796731333 -0.333751719518 -1350.89797169796 -0.040004384632 -1350.98044633439 -0.082474636433 -1350.98577099500 -0.005324660604 -1350.98680723761 -0.001036242613 -1350.98703167906 -0.000224441447 -1350.98704226740 -0.000010588341 -1350.98721692633 -0.000174658934 -1350.98721548523 0.000001441099 -1350.98721741683 -0.000001931595 -1350.98721737473 0.000000042097 -1350.98721746181 -0.000000087083 -1350.98721746691 -0.000000005098 -1350.98721746727 -0.000000000356 -1350.98721746731 -0.000000000045 -1350.98721746729 0.000000000022 -1350.98721747 18 1.346991667540e+03 -5.533448322473e+03 1.660703851157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96953511e-01 -7.29685555e-01 -4.03817214e-01 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 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026919589 0.023755339 0.013967401 -0.022908855 0.049235082 0.014135685 -0.021780596 -0.066707979 -0.023072963 -0.005871289 -0.011322728 -0.005540395 0.001847509 -0.016320649 0.008084942 0.005926485 0.060921737 0.024181934 0.014676909 -0.001763997 0.001091309 0.009654327 -0.032773425 -0.009697105 0.010302906 -0.009737503 -0.017706466 0.006657566 -0.002075982 0.002137404 0.006545732 0.001506970 -0.002335355 -0.005598281 0.000976650 0.000569401 -0.002452719 -0.002359942 0.002906925 -0.001590599 0.002333168 -0.003355317 -0.012601829 -0.000442468 -0.001113568 -0.005035646 0.004833624 -0.007359467 0.002450930 0.001005857 0.002261189 -0.000948609 -0.002648298 0.001138701 -0.002775705 0.002939934 0.000388577 0.002912780 -0.001027323 0.002298685 0.002984498 0.001301644 -0.001189766 -0.003171607 -0.001960329 0.002721367 -0.002761639 0.002130469 -0.002982707 -0.002115005 -0.003336500 -0.002515781 -0.000850837 -0.001480517 0.003649077 -0.000416015 0.003017166 -0.002663707 0.066707979 0.014997983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.00080850780 -1351.00101784195 -0.000209334155 -1351.00101301241 0.000004829548 -1351.00101968932 -0.000006676918 -1351.00109203006 -0.000072340736 -1351.00109156270 0.000000467365 -1351.00109221162 -0.000000648920 -1351.00109244711 -0.000000235494 -1351.00109252175 -0.000000074639 -1351.00109252237 -0.000000000618 -1351.00109252250 -0.000000000132 -1351.00109252251 -0.000000000013 -1351.00109252254 -0.000000000025 -1351.00109252 13 1.346138361025e+03 -5.497687901146e+03 1.643312473443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 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 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74112 1.22723 0.97919 1.00664 1.09358 0.86388 1.79263 1.79263 1.80862 0.21144 0.21170 0.20917 0.62847 0.62719 0.83075 0.41268 0.39985 0.85450 0.74106 1.22733 0.97786 1.00856 1.08062 0.85573 1.80598 1.79310 1.79646 0.20993 0.21252 0.21226 0.79403 0.62194 0.65710 0.75813 0.40402 0.68734 1.13255 0.85911 0.98000 0.85857 1.28374 1.07520 1.00936 0.39107 0.24597 0.34913 1.15924 0.83093 0.82565 0.73802 0.97771 0.98083 1.11525 0.14286 0.02356 0.40682 1.17437 0.81402 0.71452 0.77937 0.87766 0.80581 0.92414 0.10736 0.13601 0.22316 1.17457 0.81400 0.79446 0.22228 0.89401 0.83935 0.73901 0.06452 0.04626 0.13981 1.17435 0.81408 0.75940 0.33309 0.77292 0.90409 0.90270 -0.16460 0.06157 -0.04712 1.17462 0.81408 0.77829 0.67580 0.86196 0.88652 0.75675 0.22431 0.14460 0.28450 1.17424 0.81437 0.72711 0.67845 0.90892 0.93942 0.86057 0.18472 0.21325 0.12771 1.17439 0.81401 0.75622 0.53656 0.92462 0.83276 0.85566 0.06781 0.17930 0.19212 1.17440 0.81403 0.75723 0.52400 0.92721 0.83635 0.84787 0.08288 0.20359 0.15709 1.17445 0.81405 0.76082 0.39293 0.90212 0.81884 0.84289 -0.12227 0.00949 -0.04474 1.17439 0.81406 0.75193 0.55439 0.91424 0.83800 0.86133 0.10180 0.20350 0.16301 1.17439 0.81407 0.75209 0.55180 0.91289 0.83926 0.86128 0.08731 0.18581 0.19128 1.17419 0.81433 0.72361 0.73117 0.86980 0.93130 0.93225 0.14417 0.24095 0.24335 0.50559 0.18599 0.50894 0.25418 0.50494 0.24140 0.50738 0.25493 0.51351 0.24220 0.51304 0.22890 0.51537 0.24981 0.51539 0.24968 0.50613 0.25382 0.50972 0.26247 0.50975 0.26210 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 23 24 25 26 S S O N C C C C C C C C C C C H H H H H H H H H H H 0.308731 0.156021 -0.184705 -0.200868 -0.556420 0.271729 0.489523 -0.601433 -0.628765 -0.333439 -0.324643 0.451429 -0.376641 -0.370157 -0.805121 0.308420 0.236881 0.253664 0.237685 0.244284 0.258061 0.234811 0.234933 0.240056 0.227806 0.228158 0.00000 -2.01499051e-01 -7.01191792e-01 -3.34357190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5122 -1.7823 -0.8499 2.0398 -81.9858 -114.7859 -100.4478 -5.3382 -0.8567 -9.1457 17.0873 -15.7128 -1.3746 -5.3382 -0.8567 -9.1457 -97.2604 -69.6514 -65.8619 -45.1477 -55.9976 -31.5199 -32.8941 -29.3211 -24.7867 2.6493 -3976.6090 -1351.2254 -487.5356 -186.9407 -105.6781 -125.9890 -157.9345 -109.1106 -151.4235 -945.1807 -796.2327 -283.8740 -79.2125 -39.6754 -47.1242 0 -1351.0010925 4.81E-9 1.377E-4 12.7040251,-11.6820577,-1.0219675,-3.9688148,-0.6369127,-6.7995813 C01 [X(C11H11N1O1S2)] -0.2014991 -0.7011918 -0.3343572 @ 0.000173802 -0.000141512 -0.000013285 -0.000167267 0.000407195 0.000123166 0.000042200 0.000103446 0.000045712 -0.000457333 0.000280009 0.000024863 0.000120998 0.000430388 0.000222859 0.000037749 -0.000535852 -0.000150257 0.000354017 -0.000008730 -0.000014226 0.000112130 -0.000363079 -0.000065849 0.000004456 -0.000128726 -0.000160113 -0.000063094 -0.000051749 0.000000177 -0.000045808 0.000026279 0.000007142 -0.000092656 0.000011176 -0.000002781 0.000049945 0.000005736 0.000017987 0.000031237 -0.000006726 0.000000871 -0.000040179 -0.000008437 -0.000001465 -0.000034711 -0.000057726 -0.000055697 0.000027929 0.000005971 0.000007887 0.000003880 -0.000010123 0.000007995 -0.000008508 0.000034795 0.000002845 -0.000010492 -0.000015086 0.000012427 -0.000009176 0.000007527 -0.000007813 -0.000007910 -0.000024636 0.000019621 -0.000010243 0.000029372 -0.000013573 -0.000017426 -0.000000237 -0.000026425 0.000003318 -0.000026302 0.000022048 0.000003143 0.000037026 -0.000004117 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,5,7,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;;s10s12;s11s12;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200417 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.2537999999999 0 1 AuxInfo=1/0/N:15,9,13,14,10,11,12,5,7,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;;s10s12;s11s12;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6367.inp" -scrdir="/scratch/" chk=000200417-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 000200417 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000612 0.000148 0.125010 0.030112 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.532656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.2359671655 188 428 188 62 62 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 26 26 26 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 0 0 0 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,5,7,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;;s10s12;s11s12;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073166 0.000000 3.976098 5.129198 0.000000 2.666002 2.772578 2.366373 0.000000 1.902332 4.347954 2.451791 2.465964 0.000000 2.754098 4.042656 1.253011 1.425258 1.532193 0.000000 4.074902 3.204210 2.856969 1.454969 3.831780 2.491154 0.000000 1.826337 1.678293 3.608051 1.412208 2.695215 2.434920 2.508282 0.000000 2.873914 5.445105 3.040272 3.594260 1.539517 2.544827 4.840450 3.855271 0.000000 5.008562 4.177804 3.123179 2.474263 4.540956 3.132419 1.410277 3.556459 5.664444 0.000000 4.826802 3.420968 3.864160 2.481518 4.792608 3.544435 1.410803 3.183072 5.548550 2.450460 0.000000 6.883107 5.266006 5.012057 4.292245 6.598192 5.139126 2.837405 5.192219 7.478234 2.464356 2.464933 0.000000 6.349504 5.104788 4.258914 3.763992 5.908359 4.450044 2.435401 4.780647 6.940607 1.410294 2.820984 1.418558 0.000000 6.206861 4.507082 4.826911 3.768051 6.102875 4.747824 2.434913 4.509704 6.847901 2.820135 1.409784 1.419240 2.435199 0.000000 8.395646 6.619956 6.378290 5.809997 8.094757 6.615546 4.355306 6.684674 8.932762 3.855925 3.856588 1.518071 2.554671 2.555854 0.000000 2.463066 4.960234 2.803475 3.142057 1.104135 2.149229 4.430857 3.371585 2.187764 4.858094 5.567042 7.122013 6.246333 6.809008 8.597212 0.000000 3.106159 5.990344 4.057714 4.475552 2.188258 3.502707 5.808355 4.483609 1.102930 6.627580 6.529596 8.512965 7.944320 7.863983 9.984157 2.514108 0.000000 3.844599 6.251337 2.771348 4.041821 2.168911 2.759585 5.106632 4.608948 1.104446 5.753140 5.854820 7.548021 6.956788 7.042195 8.940600 2.537178 1.793526 0.000000 3.052690 5.249960 3.367512 3.596368 2.193197 2.832496 4.735795 3.796864 1.102984 5.758893 5.170718 7.277553 6.947062 6.472029 8.705353 3.107826 1.790175 1.793026 0.000000 4.910333 4.539189 2.959407 2.692399 4.290974 3.021217 2.175431 3.730919 5.529177 1.094311 3.440339 3.455856 2.180446 3.914438 4.733880 4.360479 6.418376 5.561702 5.831802 0.000000 4.574485 3.219759 4.238504 2.703533 4.752431 3.743961 2.175431 3.072150 5.320091 3.439851 1.094068 3.456598 3.915030 2.180454 4.735054 5.667177 6.240416 5.751045 4.759936 4.340830 0.000000 7.152310 5.991366 4.861669 4.640822 6.616299 5.182891 3.426104 5.661082 7.691159 2.168933 3.917088 2.178306 1.096122 3.431243 2.759341 6.808058 8.676468 7.623022 7.801547 2.502925 5.011123 0.000000 6.925407 5.064029 5.731211 4.646812 6.924361 5.634851 3.425573 5.249473 7.542347 3.916272 2.168034 2.179049 3.431226 1.096164 2.761198 7.710471 8.545692 7.762601 7.036489 5.010566 2.502621 4.341265 0.000000 8.912292 7.401821 6.476986 6.273273 8.410105 6.895350 4.849962 7.285471 9.111121 4.346575 4.347748 2.174502 3.080891 3.084412 1.107370 8.919704 10.193504 8.998920 8.868442 5.180686 5.184513 3.189416 3.196124 0.000000 8.865369 7.044622 6.857739 6.306443 8.573775 7.104566 4.875309 7.155904 9.530055 4.111008 4.613656 2.180244 2.720958 3.429029 1.103958 8.961707 10.560861 9.526880 9.404313 4.817802 5.565339 2.517627 3.754806 1.780623 0.000000 8.792924 6.741784 7.128621 6.309724 8.674315 7.245487 4.876488 7.027862 9.481361 4.613834 4.112782 2.180966 3.429283 2.722363 1.103852 9.258759 10.517476 9.572984 9.152805 5.565895 4.819434 3.754841 2.518608 1.780897 1.786995 0.000000 C11H11NOS2 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 0 0 0 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,5,7,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;;s10s12;s11s12;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8879852 0.3027273 0.2469919 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= 7260 NPrTT= 35857 LenC2= 6482 LenP2D= 20925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1350.69250064952 -1350.20223749171 0.490263157810 -1350.74578939423 -0.543551902519 -1350.97219294355 -0.226403549315 -1350.97037716355 0.001815779998 -1350.99892025336 -0.028543089811 -1351.00052635689 -0.001606103527 -1351.00090859053 -0.000382233646 -1351.00096153033 -0.000052939799 -1351.00097081322 -0.000009282884 -1351.00097313359 -0.000002320373 -1351.00105758123 -0.000084447638 -1351.00105778049 -0.000000199261 -1351.00105752286 0.000000257626 -1351.00105793472 -0.000000411857 -1351.00105795416 -0.000000019440 -1351.00105795453 -0.000000000375 -1351.00105795465 -0.000000000114 -1351.00105795468 -0.000000000032 -1351.00105795468 0.000000000005 -1351.00105795 20 1.346138652064e+03 -5.497688342755e+03 1.643312665571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207689. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 4.94D+02 1.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 1.90D+02 2.63D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 1.46D+00 2.14D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 1.26D-03 3.19D-03. 61 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.50D-07 4.04D-05. 12 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 2.83D-11 5.44D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 4.13D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.659 10.301 164.873 1.070 9.541 107.719 380.167 39.851 405.343 7.134 38.017 204.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.700S Sun Nov 5 05:55:24 2017 -88.12204 -88.06250 -18.77791 -14.08790 -10.03983 -10.02022 -9.97173 -9.96125 -9.92791 -9.92091 -9.92088 -9.91622 -9.91428 -9.91420 -9.89953 -7.72331 -7.66445 -5.74601 -5.74156 -5.73316 -5.68766 -5.68190 -5.67456 -0.99371 -0.91764 -0.79908 -0.77066 -0.73457 -0.70932 -0.68870 -0.66860 -0.63709 -0.60837 -0.57623 -0.56199 -0.55841 -0.51420 -0.46651 -0.45250 -0.43283 -0.42934 -0.41187 -0.40158 -0.39302 -0.38711 -0.38098 -0.37937 -0.36640 -0.35352 -0.34617 -0.34233 -0.33546 -0.32798 -0.32490 -0.31722 -0.31158 -0.25244 -0.24559 -0.23517 -0.22569 -0.21840 -0.19673 -0.10237 -0.06198 -0.04749 -0.03943 -0.02708 0.00626 0.06873 0.07354 0.08272 0.08849 0.09821 0.10378 0.12832 0.13244 0.13762 0.13960 0.14834 0.15300 0.15547 0.16179 0.16297 0.16689 0.17005 0.19114 0.20121 0.21903 0.23284 0.23976 0.24555 0.25471 0.26151 0.26248 0.28003 0.28731 0.29527 0.31231 0.31821 0.32252 0.32786 0.33583 0.34198 0.34932 0.35974 0.36774 0.36822 0.38117 0.39109 0.39745 0.40436 0.41432 0.42321 0.43089 0.44151 0.45317 0.46750 0.48291 0.49079 0.49832 0.50639 0.51869 0.54289 0.55376 0.58033 0.59527 0.60303 0.62026 0.63164 0.64190 0.64769 0.66229 0.69578 0.70460 0.73870 0.75169 0.76885 0.80262 0.81663 0.82743 0.84618 0.88659 0.90736 0.91733 0.93628 0.95183 0.97202 0.97895 0.98678 1.02200 1.03956 1.04405 1.07430 1.07720 1.08439 1.10173 1.15575 1.17861 1.19685 1.25239 1.26648 1.36042 1.44437 1.46272 1.68218 5.09763 5.10097 5.12220 5.16341 5.18785 5.21306 7.32708 7.47454 22.29787 22.39809 22.40385 22.51659 22.55280 22.57001 22.60134 22.61173 22.64651 22.69115 22.77130 31.48534 41.53074 191.55919 191.73463 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 23 24 25 26 S S O N C C C C C C C C C C C H H H H H H H H H H H 0.308687 0.155920 -0.184649 -0.200855 -0.556443 0.271544 0.489623 -0.601237 -0.628744 -0.333439 -0.324600 0.451382 -0.376750 -0.370074 -0.805122 0.308453 0.236877 0.253658 0.237674 0.244274 0.258029 0.234852 0.234923 0.240056 0.227808 0.228156 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 S S O N C C C C C C C C C C C 0.308687 0.155920 -0.184649 -0.200855 -0.247990 0.271544 0.489623 -0.601237 0.099464 -0.089166 -0.066571 0.451382 -0.141899 -0.135151 -0.109102 0.00000 2.52569818e-01 -7.49085238e-01 1.38864761e-01 2.17659012e+02 1.03007155e+01 1.64873468e+02 1.06958363e+00 9.54117644e+00 1.07718515e+02 -8.8421 -4.7469 -0.0023 -0.0006 0.0021 0.1717 28.0226 36.0456 44.9292 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 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|A|A|A|A|A|A|A|A|A|A|A|A 27.7951 35.8338 44.9164 58.5492 62.4163 122.6237 166.6109 199.3365 218.3353 255.4097 289.7295 304.5082 331.1294 353.8535 397.9271 407.9917 420.4720 471.0420 500.5589 516.1962 551.0332 577.7047 636.0472 680.7771 709.7281 719.6131 743.9231 805.2341 822.2336 838.0426 890.2330 950.9446 970.0259 988.5974 999.9516 1007.1258 1015.1678 1048.1936 1061.3188 1073.9288 1122.6852 1165.4094 1191.6023 1197.4392 1222.2433 1227.9195 1277.1775 1300.1335 1308.0226 1376.5095 1390.7108 1398.3559 1407.7955 1466.5118 1471.4487 1473.3532 1474.7039 1504.2220 1593.2645 1620.3399 1637.1834 2978.2522 2998.3496 3045.1389 3060.2962 3089.1769 3100.2945 3109.8444 3131.4401 3133.5736 3163.0860 3167.6485 1.1015 3.0133 4.8531 5.1031 8.1010 6.7178 4.8055 5.5462 1.0482 4.1848 7.4772 3.7096 3.7538 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