Gaussian 09 GINC-KIMIK2072 CBGUSER 000266024 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.15089999999992 0 1 AuxInfo=1/0/N:11,10,13,12,9,8,14,6,7,2,3,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3C3CC3C3HHHHHH/rB:;;;;;s4s5;s1s6;s7;s8;s9s10;s1;s6s9;s2s3s12;s10;s11;s12;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17742.inp" -scrdir="/scratch/" chk=000266024.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 7 8 9 9 10 10 11 12 12 12 13 8 12 14 20 14 7 7 8 13 9 10 11 13 11 15 16 14 17 18 19 1.7465 1.8105 1.3733 0.9977 1.2065 1.2189 1.2195 1.3619 1.3528 1.4704 1.4081 1.4087 1.4131 1.3911 1.0914 1.0974 1.4882 1.1154 1.1154 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 8 4 4 5 1 1 6 7 7 11 8 8 11 9 9 10 1 1 1 14 14 17 6 6 9 2 2 3 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 20 13 5 9 9 6 10 10 11 13 13 11 15 15 10 16 16 14 17 18 17 18 18 9 19 19 3 12 12 103.6637 112.6613 118.1741 125.2686 117.5231 117.2084 117.8185 118.427 123.7545 120.2181 119.9862 119.7957 117.9706 121.2322 120.7972 118.8964 119.6831 121.4205 104.1628 112.2365 112.2405 112.3458 112.3385 103.7748 121.4087 117.4466 121.1447 121.0623 110.087 128.8507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 20 20 13 13 8 8 4 4 5 5 1 1 6 6 7 7 13 13 7 7 11 11 8 8 15 15 1 1 17 17 18 18 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 12 12 12 14 14 8 8 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 6 10 14 17 18 3 12 1 10 9 19 11 13 11 13 11 15 11 15 10 16 10 16 6 19 6 19 9 16 9 16 2 3 2 3 2 3 -0.0037 -180.0 179.984 58.1953 -58.234 0.003 -179.9962 -179.9978 -0.0017 0.0002 179.998 -0.0029 179.997 179.997 -0.0031 179.9985 -0.0011 0.0024 -179.9972 180.0 0.0002 0.0001 -179.9997 -179.9993 0.0029 0.0006 -179.9972 -0.0015 179.9983 179.9981 -0.0021 -179.9876 0.0133 -58.2713 121.7296 58.2953 -121.7038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4346 LenP2D= 14563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.32D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00760 0.00920 0.01078 0.01184 0.01586 0.01856 0.01968 0.02040 0.02045 0.02056 0.02084 0.02119 0.02204 0.06279 0.06970 0.09654 0.10840 0.13807 0.15758 0.15972 0.16002 0.16093 0.19153 0.21785 0.22490 0.23293 0.24393 0.24908 0.24966 0.25000 0.25006 0.25264 0.25606 0.28701 0.31008 0.32035 0.32143 0.33182 0.33434 0.33980 0.34643 0.38399 0.41887 0.42920 0.43878 0.46001 0.48319 0.50063 0.51312 0.53552 0.68879 0.95644 1.00201 RFO step: Lambda=-1.67825118D-07. 1 2 0.00045563 0.00000015 0.00000148 0.00000148 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 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 3.42905 3.55993 2.64298 1.88179 2.35698 2.44413 2.44291 2.57871 2.56936 2.78299 2.69312 2.67858 2.66808 2.64798 2.06693 2.06526 2.86273 2.08069 2.08073 2.06631 1.72818 1.91294 2.06215 2.17002 2.05498 2.05819 2.08012 2.05241 2.15066 2.09190 2.09418 2.09711 2.06806 2.10496 2.11017 2.06140 2.09090 2.13089 1.90158 1.90971 1.91004 1.93586 1.93525 1.87108 2.12700 2.05171 2.10448 2.14855 1.90725 2.22739 -0.00367 3.13905 3.13080 1.01164 -1.03376 -0.00012 3.14129 -3.13987 0.00052 -0.00013 -3.14154 0.00080 -3.14111 -3.14094 0.00033 3.13989 -0.00142 -0.00052 3.14136 3.14151 -0.00015 0.00024 -3.14142 -3.14151 -0.00011 -0.00025 3.14116 0.00012 -3.14141 3.14143 -0.00010 3.14038 -0.00141 -1.03964 2.10175 1.03720 -2.10459 -0.00012 0.00005 -0.00003 -0.00002 0.00002 0.00006 0.00000 0.00007 -0.00008 -0.00011 0.00008 0.00004 0.00003 -0.00007 0.00000 0.00002 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 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 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00018 0.00009 -0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00006 0.00009 0.00007 0.00007 -0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00032 -0.00008 0.00004 -0.00006 0.00005 0.00003 -0.00001 0.00007 -0.00006 0.00006 0.00009 -0.00015 -0.00003 0.00004 -0.00002 0.00012 -0.00011 -0.00001 0.00011 0.00001 0.00002 0.00000 0.00000 -0.00014 0.00007 -0.00005 -0.00002 0.00023 -0.00011 -0.00012 -0.00002 -0.00004 0.00004 -0.00003 0.00012 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00007 0.00006 0.00002 -0.00012 -0.00016 -0.00030 0.00014 -0.00006 0.00003 0.00000 0.00009 0.00003 0.00010 -0.00015 -0.00040 0.00014 0.00004 0.00002 -0.00015 0.00001 0.00005 0.00010 0.00003 0.00003 0.00005 0.00017 0.00031 0.00011 0.00016 -0.00007 -0.00009 0.00013 0.00007 -0.00021 0.00004 0.00010 -0.00015 0.00006 0.00003 -0.00008 0.00011 -0.00013 0.00002 0.00013 -0.00010 -0.00010 0.00005 0.00012 -0.00010 0.00007 -0.00005 -0.00002 0.00005 0.00003 -0.00008 -0.00006 0.00013 -0.00005 -0.00012 0.00012 -0.00038 0.00036 0.00013 -0.00007 0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00011 -0.00012 0.00008 0.00007 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00068 0.00010 -0.00070 0.00009 -0.00071 0.00007 -0.00048 0.00023 -0.00008 -0.00004 0.00001 0.00009 0.00001 0.00014 -0.00018 -0.00046 0.00023 0.00011 0.00009 -0.00019 0.00001 0.00006 0.00014 0.00001 0.00000 0.00001 -0.00016 0.00023 0.00015 0.00009 -0.00002 -0.00006 0.00012 0.00014 -0.00026 0.00010 0.00020 -0.00029 0.00003 0.00007 -0.00010 0.00023 -0.00024 0.00001 0.00024 -0.00009 -0.00009 0.00004 0.00012 -0.00024 0.00014 -0.00010 -0.00004 0.00028 -0.00008 -0.00020 -0.00008 0.00008 -0.00001 -0.00015 0.00024 -0.00037 0.00033 0.00012 -0.00006 0.00000 0.00006 -0.00002 -0.00001 0.00003 0.00004 -0.00010 -0.00011 0.00007 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00071 0.00003 -0.00064 0.00010 -0.00083 -0.00009 3.42857 3.56016 2.64289 1.88175 2.35699 2.44423 2.44292 2.57885 2.56919 2.78252 2.69336 2.67870 2.66817 2.64779 2.06694 2.06532 2.86287 2.08070 2.08073 2.06632 1.72802 1.91317 2.06230 2.17011 2.05495 2.05812 2.08024 2.05255 2.15040 2.09200 2.09437 2.09681 2.06809 2.10503 2.11007 2.06163 2.09066 2.13090 1.90183 1.90962 1.90995 1.93590 1.93538 1.87083 2.12714 2.05160 2.10444 2.14883 1.90717 2.22719 -0.00376 3.13913 3.13080 1.01148 -1.03352 -0.00049 -3.14157 -3.13975 0.00047 -0.00013 -3.14148 0.00078 -3.14113 -3.14091 0.00037 3.13979 -0.00152 -0.00045 3.14142 3.14150 -0.00016 0.00022 -3.14143 -3.14149 -0.00014 -0.00021 3.14113 0.00009 -3.14144 3.14140 -0.00013 3.13968 -0.00137 -1.04028 2.10185 1.03636 -2.10469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000032 0.001697 0.000456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.654271e-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 1 2 2 3 4 5 6 6 7 8 9 9 10 10 11 12 12 12 13 8 12 14 20 14 7 7 8 13 9 10 11 13 11 15 16 14 17 18 19 1.8146 1.8838 1.3986 0.9958 1.2473 1.2934 1.2927 1.3646 1.3596 1.4727 1.4251 1.4174 1.4119 1.4013 1.0938 1.0929 1.5149 1.1011 1.1011 1.0934 -DE/DX = -0.0001|-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 = -0.0001|-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 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 8 14 8 4 4 5 1 1 6 7 7 11 8 8 11 9 9 10 1 1 1 14 14 17 6 6 9 2 2 3 1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 20 13 5 9 9 6 10 10 11 13 13 11 15 15 10 16 16 14 17 18 17 18 18 9 19 19 3 12 12 99.0174 109.6032 118.1522 124.333 117.7414 117.9255 119.1819 117.5944 123.2237 119.8569 119.9876 120.1555 118.4913 120.6052 120.9035 118.1093 119.7998 122.091 108.9526 109.4186 109.4374 110.9164 110.8818 107.2049 121.868 117.554 120.5779 123.1026 109.2773 127.6201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 12 12 8 8 8 20 20 13 13 8 8 4 4 5 5 1 1 6 6 7 7 13 13 7 7 11 11 8 8 15 15 1 1 17 17 18 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 8 8 12 12 12 14 14 8 8 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 6 10 14 17 18 3 12 1 10 9 19 11 13 11 13 11 15 11 15 10 16 10 16 6 19 6 19 9 16 9 16 2 3 2 3 2 -0.2105 179.8543 179.3817 57.9627 -59.2301 -0.0068 -180.0176 -179.9014 0.0299 -0.0076 -179.997 0.0461 -179.9725 -179.9624 0.0189 179.9026 -0.0812 -0.0297 179.9865 179.9952 -0.0086 0.0139 -179.9899 -179.9954 -0.0063 -0.0141 179.975 0.0068 -179.9894 179.9905 -0.0056 179.9307 -0.0806 -59.5673 120.4214 59.427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.15089999999992 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22733 0.97788 1.00728 1.08844 0.84350 1.79079 1.79631 1.80964 0.21125 0.21069 0.20883 0.61329 0.68130 0.84670 0.26086 0.46506 0.86851 1.13231 0.85944 0.95088 0.87653 1.02511 1.17470 1.26629 0.22932 0.38442 0.51200 1.13247 0.85920 0.97730 0.83206 1.26516 1.12835 1.01245 0.37786 0.24477 0.35922 1.13260 0.85893 0.98179 0.90937 1.17063 1.13163 1.04847 0.30961 0.28911 0.35484 1.13260 0.85893 0.98200 0.91062 1.36291 0.93984 1.04731 0.42293 0.17574 0.35362 1.15970 0.83033 0.88166 0.75500 1.05002 1.03706 0.85719 0.06107 0.05764 0.29690 1.15948 0.83052 0.90078 0.55554 1.02563 0.97428 0.98940 0.17599 0.04474 0.29264 1.17436 0.81403 0.76322 0.59243 0.91090 0.90330 0.78279 0.02527 0.10226 0.25241 1.17432 0.81403 0.76547 0.34491 0.80013 0.94063 0.86171 -0.04445 -0.19993 0.23830 1.17432 0.81411 0.75372 0.50548 0.91137 0.94716 0.78019 -0.10358 0.12615 0.21810 1.17440 0.81406 0.76170 0.52326 0.95486 0.93451 0.72276 0.06305 0.09417 0.20333 1.17417 0.81418 0.72129 0.79681 0.85557 0.87807 0.98171 0.09074 0.10530 0.31220 1.17442 0.81404 0.76929 0.53694 0.87018 0.98206 0.73015 0.19526 0.16977 0.18850 1.17455 0.81397 0.80767 0.18034 0.91080 0.83060 0.73605 0.09452 0.07745 0.14763 0.51091 0.22591 0.50423 0.20164 0.49223 0.18647 0.49224 0.18648 0.50422 0.20298 0.46742 0.14421 -3.7743 -0.1524 -0.0494 3.7777 -100.3780 -87.7869 -85.9405 -15.3562 -0.5755 -0.2383 -9.0095 3.5816 5.4280 -15.3562 -0.5755 -0.2383 -174.6355 4.4712 7.5315 30.5049 48.2905 1.2745 17.4234 12.1893 1.6870 1.1928 -4947.4788 -609.4474 -93.2710 -435.8630 -39.0737 -54.6069 -7.9929 -30.5862 -10.3099 -1068.8330 -831.9900 -127.2871 -13.6303 -13.0949 -8.6274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:11,10,13,12,9,8,14,6,7,2,3,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3C3CC3C3HHHHHH/rB:;;;;;s4s5;s1s6;s7;s8;s9s10;s1;s6s9;s2s3s12;s10;s11;s12;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.040040 0.000000 2.995193 2.327476 0.000000 6.754811 9.842652 9.674875 0.000000 6.719329 8.958812 9.332967 2.286919 0.000000 2.751266 5.053511 5.188412 4.790913 4.144599 0.000000 6.035691 8.788178 8.839995 1.293379 1.292731 3.757520 0.000000 1.814574 5.188947 4.700042 4.976902 4.939885 1.364593 4.221137 0.000000 4.563340 7.473099 7.390662 2.369580 2.371321 2.422624 1.472693 2.748915 0.000000 2.778387 6.546584 5.772872 4.181202 4.788748 2.454427 3.770521 1.425139 2.417492 0.000000 4.083244 7.590092 7.065611 2.781680 3.656968 2.842670 2.501281 2.428939 1.417446 1.401251 0.000000 1.883835 2.376962 2.481392 7.577544 6.958014 2.854730 6.605292 2.813017 5.218829 4.174864 5.224169 0.000000 4.012787 6.302299 6.548041 3.651880 2.784957 1.359649 2.498147 2.336995 1.411886 2.786952 2.452193 4.192397 0.000000 2.774435 1.398603 1.247260 9.057166 8.469957 4.367579 8.111849 4.180520 6.710110 5.442749 6.608967 1.514893 5.707185 0.000000 2.900211 6.909289 5.768610 4.867280 5.775482 3.433618 4.671469 2.194210 3.422273 1.093770 2.175811 4.608683 3.879985 5.674508 0.000000 4.965643 8.626854 7.960321 2.453892 3.995932 3.935174 2.713737 3.439506 2.177907 2.187482 1.092887 6.252176 3.439968 7.593035 2.543649 0.000000 2.477976 2.653430 3.191884 7.386779 6.597776 2.693010 6.352724 2.956078 5.041833 4.330046 5.221503 1.101054 3.921001 2.167528 4.894891 6.273116 0.000000 2.478247 2.651836 3.192272 7.404950 6.620502 2.715191 6.372966 2.968232 5.060878 4.339206 5.234994 1.101073 3.943857 2.167107 4.898849 6.285108 1.772534 0.000000 4.853469 6.523440 7.120742 4.006627 2.472556 2.102311 2.724769 3.319135 2.181685 3.880330 3.446633 4.665399 1.093443 6.149865 4.973160 4.347694 4.264814 4.290255 0.000000 4.743816 0.995798 2.416235 10.794045 9.951008 6.013052 9.759598 6.054992 8.425384 7.371385 8.475989 3.254704 7.280824 1.970339 7.643182 9.491916 3.572154 3.570937 7.518719 0.000000 1.9690957 0.2250667 0.2022379 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4332 LenP2D= 14445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.36D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1077.43408748787 -1077.37735638266 0.056731105208 -1077.73567283419 -0.358316451525 -1077.64980297432 0.085869859872 -1077.78257732293 -0.132774348612 -1077.79919719781 -0.016619874879 -1077.79994138477 -0.000744186963 -1077.80078836081 -0.000846976040 -1077.80085881863 -0.000070457821 -1077.80086384932 -0.000005030687 -1077.80077994748 0.000083901834 -1077.80077996668 -0.000000019196 -1077.80078002936 -0.000000062681 -1077.80078012758 -0.000000098217 -1077.80078016860 -0.000000041024 -1077.80078017469 -0.000000006089 -1077.80078017495 -0.000000000261 -1077.80078017497 -0.000000000019 -1077.80078017499 -0.000000000020 -1077.80078017 19 1.074870520539e+03 -4.394070574971e+03 1.313275548544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48492841e+00 -5.99757249e-02 -1.94324535e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.008359386 -0.036133485 -0.001245985 -0.009006254 0.027418033 0.000759336 -0.022388114 -0.064775460 -0.002338236 0.066959290 -0.074338367 -0.001574117 0.019464635 0.097240306 0.003321204 0.000877019 0.007077219 0.000235128 -0.070928757 -0.018539661 -0.001426172 0.006682026 0.013612755 0.000549714 -0.012958297 0.003253260 -0.000081069 0.002456925 -0.007954626 -0.000202447 0.011753708 -0.006913373 -0.000078358 0.012988063 0.028589971 0.001067216 0.005826862 0.005108251 0.000198739 0.002432502 0.048092136 0.001562020 -0.001034772 -0.001134723 -0.000048590 -0.001470441 0.002251421 0.000057449 -0.003751215 -0.006844249 0.003710194 -0.003628394 -0.006612486 -0.004222841 -0.000658870 -0.006374019 -0.000203549 0.004743471 -0.003022904 -0.000039637 0.097240306 0.024651818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.82435820494 -1077.82437356473 -0.000015359790 -1077.82437134978 0.000002214955 -1077.82437535614 -0.000004006367 -1077.82437546552 -0.000000109381 -1077.82437547228 -0.000000006759 -1077.82437549558 -0.000000023296 -1077.82437549685 -0.000000001268 -1077.82437549697 -0.000000000126 -1077.82437549697 0.000000000006 -1077.82437549697 -0.000000000006 -1077.82437550 11 1.073893931633e+03 -4.357219391217e+03 1.295511076393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.133001 -18.835485 -18.810127 -18.809857 -18.794580 -14.222399 -14.044539 -10.069341 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22727 0.97872 1.00695 1.09225 0.86722 1.78940 1.79492 1.80991 0.21182 0.21125 0.20911 0.58965 0.65761 0.84551 0.28753 0.48414 0.88997 1.13237 0.85937 0.95522 0.88954 1.04398 1.13340 1.26622 0.25281 0.36342 0.51277 1.13257 0.85913 0.98108 0.85276 1.24471 1.11524 1.00817 0.37135 0.27782 0.37072 1.13277 0.85882 0.99158 0.93401 1.12605 1.11590 1.04123 0.32027 0.31614 0.37231 1.13277 0.85881 0.99187 0.93474 1.36054 0.88152 1.04077 0.44630 0.18929 0.37052 1.15971 0.83033 0.88202 0.76268 1.05045 1.03307 0.85351 0.07317 0.04462 0.29808 1.15965 0.83047 0.89391 0.64641 0.99544 0.94898 0.96714 0.16188 0.04923 0.31257 1.17444 0.81407 0.75847 0.61556 0.88864 0.89225 0.77034 0.04361 0.09215 0.25212 1.17435 0.81406 0.76653 0.34466 0.79699 0.93702 0.85631 -0.07736 -0.19314 0.23364 1.17436 0.81412 0.75496 0.51851 0.90376 0.94602 0.77178 -0.11787 0.13275 0.22233 1.17442 0.81407 0.76313 0.52624 0.95473 0.92811 0.72040 0.07285 0.08621 0.20344 1.17425 0.81416 0.72229 0.79926 0.85090 0.84288 0.98471 0.08572 0.11969 0.28863 1.17442 0.81405 0.77052 0.53041 0.86533 0.98665 0.73071 0.19446 0.16886 0.18768 1.17467 0.81397 0.80768 0.22660 0.90371 0.80497 0.71599 0.10446 0.06293 0.16184 0.50992 0.22964 0.50483 0.19639 0.49844 0.18090 0.49869 0.18143 0.50743 0.19425 0.47012 0.14005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N C C C C C C C H H H H H H 0.305692 -0.409114 -0.213545 -0.209072 -0.207145 0.012369 0.034315 -0.301660 0.346955 -0.120729 -0.243608 -0.682487 -0.423084 0.223193 0.260440 0.298777 0.320661 0.319884 0.298326 0.389831 0.00000 -1.46466703e+00 -1.32995958e-01 -1.10713574e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7228 -0.3380 -0.0281 3.7382 -104.4636 -87.3808 -86.4946 -17.7338 -0.7190 -0.2982 -11.6840 5.3988 6.2851 -17.7338 -0.7190 -0.2982 -159.6792 4.2501 7.9539 27.4925 55.9826 2.2901 18.2468 13.3028 1.6501 1.5857 -5255.8265 -673.2161 -94.2380 -551.5268 -44.9593 -71.4461 -8.9838 -31.8263 -11.2707 -1067.7743 -855.9738 -139.0771 -16.0660 -12.8354 -12.3106 0 -1077.8243755 5.158E-9 6.809E-5 -8.6867384,4.0139057,4.6728327,-13.1846195,-0.5345829,-0.2216859 C01 [X(C7H6N2O4S1)] -1.464667 -0.132996 -0.0110714 @ 0.000145717 -0.000009326 0.000002489 0.000019922 -0.000026618 0.000008188 0.000025835 -0.000036310 0.000004474 0.000034914 -0.000061555 -0.000000163 -0.000013791 0.000001841 -0.000000517 0.000135673 0.000087124 0.000001671 -0.000116514 0.000000204 -0.000009287 -0.000261166 -0.000046219 0.000003686 0.000215272 0.000078542 0.000006006 0.000139829 -0.000025169 0.000000215 -0.000154003 -0.000035778 -0.000002339 -0.000003136 -0.000005120 0.000011196 -0.000125798 -0.000048672 -0.000006758 -0.000108968 0.000088651 -0.000017904 0.000006036 -0.000007413 0.000002223 0.000018718 -0.000004153 0.000001758 0.000010881 0.000009768 0.000007669 0.000015898 0.000016434 -0.000012197 -0.000000919 -0.000000321 -0.000001400 0.000015600 0.000024092 0.000000989 208.15089999999992 AuxInfo=1/0/N:11,10,13,12,9,8,14,6,7,2,3,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3C3CC3C3HHHHHH/rB:;;;;;s4s5;s1s6;s7;s8;s9s10;s1;s6s9;s2s3s12;s10;s11;s12;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266024 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.15089999999992 0 1 AuxInfo=1/0/N:11,10,13,12,9,8,14,6,7,2,3,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3C3CC3C3HHHHHH/rB:;;;;;s4s5;s1s6;s7;s8;s9s10;s1;s6s9;s2s3s12;s10;s11;s12;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27384.inp" -scrdir="/scratch/" chk=000266024-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 000266024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000249 0.000066 0.036268 0.009227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.559253e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.9899896975 160 372 160 55 55 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:11,10,13,12,9,8,14,6,7,2,3,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3C3CC3C3HHHHHH/rB:;;;;;s4s5;s1s6;s7;s8;s9s10;s1;s6s9;s2s3s12;s10;s11;s12;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.040040 0.000000 2.995192 2.327476 0.000000 6.754811 9.842652 9.674874 0.000000 6.719329 8.958812 9.332967 2.286919 0.000000 2.751266 5.053511 5.188411 4.790913 4.144599 0.000000 6.035691 8.788178 8.839995 1.293379 1.292732 3.757520 0.000000 1.814575 5.188947 4.700042 4.976902 4.939885 1.364593 4.221137 0.000000 4.563341 7.473099 7.390662 2.369579 2.371321 2.422624 1.472692 2.748915 0.000000 2.778388 6.546584 5.772872 4.181202 4.788748 2.454427 3.770520 1.425139 2.417493 0.000000 4.083244 7.590092 7.065612 2.781679 3.656968 2.842670 2.501280 2.428939 1.417446 1.401251 0.000000 1.883835 2.376962 2.481392 7.577544 6.958014 2.854729 6.605292 2.813017 5.218829 4.174864 5.224170 0.000000 4.012788 6.302299 6.548041 3.651880 2.784956 1.359650 2.498148 2.336995 1.411887 2.786952 2.452193 4.192398 0.000000 2.774435 1.398603 1.247259 9.057166 8.469957 4.367579 8.111849 4.180520 6.710111 5.442749 6.608968 1.514893 5.707185 0.000000 2.900210 6.909288 5.768609 4.867280 5.775482 3.433618 4.671469 2.194209 3.422273 1.093770 2.175812 4.608682 3.879985 5.674507 0.000000 4.965643 8.626854 7.960321 2.453892 3.995932 3.935174 2.713737 3.439506 2.177907 2.187482 1.092887 6.252176 3.439969 7.593035 2.543650 0.000000 2.477976 2.653430 3.191884 7.386779 6.597776 2.693010 6.352724 2.956078 5.041833 4.330047 5.221503 1.101054 3.921001 2.167528 4.894891 6.273117 0.000000 2.478248 2.651836 3.192272 7.404950 6.620502 2.715190 6.372965 2.968232 5.060878 4.339206 5.234995 1.101073 3.943857 2.167108 4.898849 6.285108 1.772534 0.000000 4.853470 6.523439 7.120742 4.006627 2.472556 2.102312 2.724770 3.319136 2.181685 3.880331 3.446634 4.665399 1.093443 6.149865 4.973160 4.347695 4.264814 4.290255 0.000000 4.743815 0.995798 2.416235 10.794044 9.951007 6.013052 9.759598 6.054992 8.425384 7.371386 8.475989 3.254704 7.280823 1.970339 7.643182 9.491916 3.572154 3.570937 7.518718 0.000000 C7H6N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:11,10,13,12,9,8,14,6,7,2,3,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:20SOO1O1O1N2NC3C3C3C3CC3C3HHHHHH/rB:;;;;;s4s5;s1s6;s7;s8;s9s10;s1;s6s9;s2s3s12;s10;s11;s12;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.9690953 0.2250667 0.2022379 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= 5050 NPrTT= 25962 LenC2= 4332 LenP2D= 14445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.36D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1077.43166901320 -1077.56036975388 -0.128700740685 -1077.73182848393 -0.171458730051 -1076.80144041304 0.930388070897 -1077.70600765926 -0.904567246226 -1077.80950731496 -0.103499655703 -1077.80920345202 0.000303862940 -1077.82361307718 -0.014409625154 -1077.82440395844 -0.000790881264 -1077.82445555257 -0.000051594125 -1077.82446273234 -0.000007179777 -1077.82438246481 0.000080267531 -1077.82438192955 0.000000535264 -1077.82438244053 -0.000000510984 -1077.82438253481 -0.000000094280 -1077.82438268861 -0.000000153795 -1077.82438269406 -0.000000005451 -1077.82438269447 -0.000000000415 -1077.82438269455 -0.000000000076 -1077.82438269456 -0.000000000005 -1077.82438269 20 1.073893912060e+03 -4.357219337580e+03 1.295511053128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.17D-15 1.59D-09 XBig12= 9.53D+02 2.69D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 4.73D+02 5.82D+00. 60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 1.91D+00 1.97D-01. 60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 2.48D-03 6.77D-03. 57 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 7.42D-07 1.39D-04. 18 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 6.82D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 1.34D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.887 7.919 126.238 -0.110 0.104 49.228 484.480 34.595 345.366 -0.344 0.451 73.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.700S Sun Mar 4 12:26:14 2018 -88.13300 -18.83548 -18.81013 -18.80986 -18.79458 -14.22240 -14.04454 -10.06934 -10.01032 -9.99341 -9.98526 -9.96892 -9.96758 -9.96031 -7.73399 -5.75719 -5.75169 -5.74373 -1.11901 -1.04353 -0.96492 -0.96385 -0.91843 -0.80108 -0.78007 -0.74817 -0.69621 -0.64630 -0.61862 -0.57754 -0.56071 -0.51059 -0.49438 -0.48118 -0.48039 -0.45875 -0.45591 -0.44490 -0.43864 -0.43430 -0.40445 -0.39515 -0.38214 -0.37827 -0.36072 -0.32807 -0.30835 -0.30172 -0.29901 -0.27684 -0.27162 -0.26286 -0.24924 -0.24558 -0.23230 -0.15032 -0.10016 -0.07651 -0.06935 -0.03859 0.00247 0.03191 0.04503 0.04990 0.08574 0.09227 0.11968 0.12288 0.13087 0.13709 0.15337 0.16287 0.17091 0.19362 0.20228 0.21444 0.23097 0.23436 0.23714 0.24700 0.27664 0.27947 0.29641 0.29811 0.30380 0.31091 0.31754 0.33657 0.34417 0.35330 0.36388 0.37305 0.38051 0.39847 0.41502 0.42730 0.45798 0.46853 0.50501 0.51350 0.52347 0.53592 0.54187 0.55901 0.56402 0.57015 0.59506 0.60075 0.60804 0.62968 0.64479 0.65277 0.66662 0.67250 0.70992 0.72513 0.75515 0.76775 0.78312 0.78925 0.82858 0.84757 0.85853 0.88439 0.91097 0.92836 0.93716 0.98472 1.00035 1.03684 1.04324 1.06240 1.16310 1.20692 1.25249 1.34559 1.36238 1.43121 1.53090 1.53718 1.63346 1.72258 5.08529 5.11329 5.23828 7.39532 22.26384 22.36473 22.45308 22.53502 22.56598 22.59050 22.69039 31.33447 31.49874 41.42360 41.43886 41.48946 41.53829 191.64854 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 S O O O O N N C C C C C C C H H H H H H 0.305685 -0.409113 -0.213548 -0.209073 -0.207142 0.012396 0.034312 -0.301679 0.346989 -0.120722 -0.243626 -0.682484 -0.423139 0.223195 0.260446 0.298786 0.320664 0.319883 0.298341 0.389829 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 S O O O O N N C C C C C C C 0.305685 -0.019283 -0.213548 -0.209073 -0.207142 0.012396 0.034312 -0.301679 0.346989 0.139724 0.055160 -0.041938 -0.124798 0.223195 0.00000 -1.46635131e+00 -1.13387649e-01 1.04398523e-02 2.33886544e+02 7.91889303e+00 1.26238195e+02 -1.10237681e-01 1.04248993e-01 4.92280897e+01 -3.6847 0.0009 0.0021 0.0021 7.6705 9.4848 23.7295 29.9837 61.3156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2879 29.9775 61.3142 70.5881 79.5637 93.1864 169.0495 194.0723 259.1525 285.4809 349.3537 395.7945 410.6614 468.4080 498.3754 503.7234 512.4902 567.3654 617.5090 631.8458 673.8545 705.9134 747.0259 747.8144 793.3720 840.7105 874.6934 898.9538 952.3634 978.8023 994.1046 1050.5446 1086.1128 1118.8696 1135.8329 1140.0531 1215.9402 1231.7565 1263.6900 1324.6889 1333.0673 1345.8049 1378.5946 1407.7773 1430.6876 1548.2674 1571.7396 1671.4254 3055.8190 3121.1810 3162.5055 3173.2903 3188.3638 3518.8484 9.6242 7.3059 5.8037 9.0305 6.1280 4.3575 10.1229 9.9486 7.5294 8.6897 10.8732 8.9821 3.4273 3.5573 1.8078 7.8981 9.9073 4.9185 8.4976 1.3449 7.3503 9.7150 6.8559 5.1548 9.8757 1.4218 4.8660 1.8118 1.4508 3.7711 1.3377 2.2019 3.4474 2.8570 1.6143 1.1300 7.4479 1.3700 1.5651 3.0588 2.8896 4.2317 7.7357 1.0872 2.2247 7.6929 6.3730 8.9807 1.0586 1.1038 1.0910 1.0929 1.0972 1.0642 0.0031 0.0039 0.0129 0.0265 0.0229 0.0223 0.1704 0.2208 0.2979 0.4173 0.7819 0.8290 0.3405 0.4598 0.2646 1.1807 1.5331 0.9329 1.9091 0.3164 1.9665 2.8523 2.2542 1.6984 3.6625 0.5921 2.1935 0.8627 0.7753 2.1287 0.7789 1.4318 2.3961 2.1073 1.2270 0.8654 6.4880 1.2247 1.4725 3.1624 3.0254 4.5158 8.6621 1.2695 2.6830 10.8651 9.2759 14.7821 5.8244 6.3355 6.4289 6.4841 6.5717 7.7637 2.5527 0.3724 0.0035 3.5994 0.0068 7.9840 3.0357 2.0473 2.7045 0.8837 1.1007 14.0620 5.2569 3.7869 33.3577 8.8865 1.3528 72.1576 1.1606 146.9750 12.5640 0.7981 24.6513 8.1791 29.4787 29.7252 9.4999 11.7291 9.2227 8.7217 2.2135 397.5259 87.9089 54.5231 12.7190 0.0531 537.7888 4.4869 1.6041 23.2249 50.2922 36.8248 107.0396 45.0549 41.4581 25.3752 257.6687 197.6190 7.8657 0.0158 0.9247 0.9503 2.7635 38.9037 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 -0.17 -0.01 0.00 0.60 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 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