Gaussian 09 GINC-KIMIK2027 CBGUSER 000149852 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.19029999999987 0 1 AuxInfo=1/0/N:10,11,13,14,15,17,8,12,9,16,6,5,7,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:24SO1O1O1N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;;s5s8;s8;s8;s7;s10s12;s11s12;s1s9;s1s5s6;s4s6;s10;s11;s13;s14;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5238.inp" -scrdir="/scratch/" chk=000149852.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 15 17 15 16 7 7 17 9 16 16 17 23 12 9 10 11 15 13 18 14 19 13 14 20 21 22 24 1.715 1.7161 1.2548 1.2548 1.2228 1.3805 1.3146 1.3697 1.395 1.0165 1.42 1.4358 1.3948 1.395 1.3784 1.3947 1.0871 1.395 1.0874 1.3949 1.395 1.0871 1.087 1.0813 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 16 16 17 2 2 3 9 9 10 5 5 8 8 8 13 8 8 14 7 7 13 10 10 12 11 11 12 1 1 9 1 1 5 4 4 6 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 16 17 23 23 3 12 12 10 11 11 8 15 15 13 18 18 14 19 19 13 14 14 12 20 20 12 21 21 9 22 22 5 6 6 6 24 24 89.181 108.8037 126.7111 115.5726 117.7163 122.0262 118.9896 118.9842 120.0007 119.9989 120.0005 121.5236 116.0126 122.4638 119.9989 122.151 117.841 120.0012 121.3332 118.665 120.0006 120.0033 119.9961 120.0103 117.9947 121.9945 119.993 117.9854 122.0215 109.5493 120.2635 130.1815 116.4534 115.8667 127.6799 129.945 120.8337 109.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 16 16 9 9 17 17 23 23 16 16 23 23 2 2 3 3 10 10 11 11 9 9 11 11 9 9 10 10 5 5 8 8 8 8 18 18 8 8 19 19 7 7 14 14 7 7 13 13 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 16 16 9 9 16 16 16 16 16 16 17 17 17 17 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 22 5 6 8 15 1 6 1 5 1 5 4 24 4 24 13 14 13 14 5 15 5 15 13 18 13 18 14 19 14 19 1 22 1 22 12 20 12 20 12 21 12 21 10 20 10 20 11 21 11 21 -0.003 179.22 -0.0015 179.9191 -179.967 -0.0079 0.0054 -179.9043 -179.832 0.0781 0.1074 -179.9825 0.0044 179.9861 -179.9338 0.0479 -0.0007 179.9998 179.9758 -0.0237 -150.0343 30.0092 29.9714 -149.9851 -179.987 1.1342 0.0073 -178.8715 179.9921 0.2935 -0.0022 -179.7008 0.0069 -179.1147 179.9656 0.844 -0.0089 -179.7604 178.9175 -0.834 -0.0012 -179.9296 179.7054 -0.223 -179.9939 -0.2527 0.0055 179.7468 179.999 -0.0756 -0.0005 179.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 37505 LenC2= 6194 LenP2D= 20492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.44D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.01424 0.01742 0.01903 0.01935 0.01970 0.01993 0.02014 0.02051 0.02104 0.02155 0.02156 0.02158 0.02158 0.02161 0.02174 0.02202 0.02296 0.04265 0.07432 0.09633 0.10834 0.13994 0.16000 0.16006 0.16018 0.16036 0.16076 0.16960 0.21698 0.22006 0.22166 0.22261 0.23347 0.24450 0.24858 0.25001 0.25007 0.25092 0.25281 0.26554 0.27102 0.31018 0.33394 0.35132 0.35155 0.35166 0.35245 0.35895 0.40652 0.41550 0.42300 0.42578 0.44933 0.46398 0.46461 0.46513 0.46599 0.46774 0.47987 0.48614 0.53498 0.60573 0.81496 0.81869 0.96053 RFO step: Lambda=-3.72708222D-07. 1 2 3 0.00170904 0.00000125 0.00000000 0.00000087 0.00000016 0.00000016 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 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 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 3.38192 3.54388 2.44469 2.44249 2.35611 2.66745 2.47183 2.63883 2.67395 1.93378 2.79611 2.78806 2.69052 2.69138 2.63125 2.65264 2.06881 2.65588 2.06694 2.67213 2.66971 2.06537 2.06537 2.05467 2.10626 1.50200 1.96931 2.22110 2.03955 2.02252 2.16258 2.05970 2.06091 2.12891 2.07567 2.07861 2.06628 2.00187 2.21503 2.10837 2.10118 2.07363 2.10648 2.06620 2.11050 2.07631 2.08168 2.12519 2.07346 2.12691 2.08282 2.07427 2.12331 2.08560 1.96078 2.07303 2.24937 1.99081 2.06686 2.22551 2.20909 2.16106 1.91303 0.00253 -3.13777 -0.00162 -3.13889 -3.14136 0.00180 0.00026 3.13707 3.09015 -0.04648 -0.04642 3.10014 -0.00095 3.14087 3.13566 -0.00571 0.00141 -3.14070 -3.13985 0.00123 -3.13543 0.00439 0.00581 -3.13756 3.14042 -0.00064 -0.00082 3.14132 -3.14063 0.00117 0.00061 -3.14077 -0.00307 3.13706 3.14024 -0.00281 0.00018 -3.14099 3.14124 0.00007 0.00022 -3.14105 -3.14158 0.00033 -3.14144 -0.00025 0.00069 -3.14131 3.14124 -0.00067 -0.00089 3.14039 0.00013 -0.00026 -0.00013 -0.00014 -0.00012 0.00003 0.00000 -0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00007 0.00000 -0.00011 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00006 0.00009 0.00006 -0.00003 -0.00003 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00045 0.00012 0.00013 0.00005 0.00001 0.00016 0.00009 0.00001 0.00002 0.00002 0.00005 0.00005 0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00012 0.00010 0.00000 -0.00010 -0.00002 0.00001 0.00001 0.00010 -0.00009 -0.00001 -0.00007 0.00007 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00005 -0.00004 0.00009 -0.00005 -0.00003 0.00011 -0.00007 -0.00013 0.00019 -0.00005 0.00010 0.00017 -0.00027 0.00000 0.00005 -0.00005 0.00010 0.00036 -0.00011 0.00004 -0.00003 -0.00001 0.00009 -0.00007 0.00007 0.00023 -0.00008 0.00008 -0.00003 0.00020 0.00012 0.00035 0.00018 0.00013 0.00009 0.00004 -0.00215 -0.00217 -0.00222 -0.00224 -0.00025 -0.00044 -0.00018 -0.00038 0.00021 0.00022 0.00015 0.00016 -0.00007 -0.00037 -0.00006 -0.00035 0.00005 0.00003 0.00024 0.00022 0.00001 -0.00003 0.00000 -0.00004 0.00007 0.00008 0.00012 0.00013 -0.00010 -0.00005 -0.00015 -0.00010 0.00033 -0.00129 -0.00013 -0.00014 -0.00010 0.00003 0.00020 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00015 0.00001 -0.00016 0.00006 0.00004 0.00003 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00011 -0.00024 0.00004 0.00004 -0.00008 0.00000 0.00001 -0.00001 -0.00033 0.00021 0.00012 0.00015 0.00005 -0.00020 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00007 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00022 -0.00026 0.00048 0.00031 -0.00003 -0.00027 0.00024 -0.00023 0.00000 -0.00008 -0.00003 0.00043 -0.00022 -0.00001 0.00061 -0.00066 0.00006 0.00182 0.00107 0.00161 0.00085 -0.00008 -0.00007 0.00013 0.00015 0.00040 0.00036 -0.00002 -0.00005 -0.00024 -0.00094 -0.00007 -0.00077 0.00014 0.00001 -0.00003 -0.00016 -0.00012 0.00012 0.00005 0.00028 -0.00026 -0.00032 0.00042 0.00036 0.00010 -0.00019 0.00022 -0.00007 -0.00012 0.00005 -0.00036 -0.00019 -0.00021 0.00007 -0.00017 0.00010 0.00022 0.00006 0.00018 0.00002 0.00041 -0.00174 -0.00002 -0.00001 -0.00005 0.00004 0.00036 0.00009 0.00000 0.00000 -0.00001 0.00010 -0.00010 0.00004 -0.00012 0.00003 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00020 -0.00036 0.00014 0.00004 -0.00017 -0.00002 0.00002 0.00000 -0.00022 0.00012 0.00010 0.00008 0.00012 -0.00020 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00010 -0.00002 -0.00003 0.00006 -0.00002 0.00008 -0.00006 -0.00004 0.00010 -0.00007 -0.00036 -0.00007 0.00043 0.00041 0.00014 -0.00054 0.00024 -0.00019 -0.00005 0.00001 0.00033 0.00033 -0.00018 -0.00004 0.00059 -0.00057 -0.00001 0.00189 0.00130 0.00152 0.00094 -0.00011 0.00014 0.00025 0.00050 0.00057 0.00049 0.00007 -0.00001 -0.00239 -0.00311 -0.00229 -0.00300 -0.00011 -0.00043 -0.00022 -0.00053 0.00009 0.00034 0.00020 0.00044 -0.00033 -0.00069 0.00036 0.00000 0.00015 -0.00016 0.00046 0.00016 -0.00011 0.00001 -0.00036 -0.00024 -0.00014 0.00015 -0.00006 0.00024 0.00012 0.00000 0.00004 -0.00008 3.38234 3.54214 2.44467 2.44249 2.35606 2.66748 2.47220 2.63891 2.67394 1.93378 2.79610 2.78816 2.69042 2.69142 2.63113 2.65267 2.06885 2.65589 2.06691 2.67215 2.66970 2.06536 2.06537 2.05467 2.10630 1.50220 1.96895 2.22124 2.03959 2.02235 2.16256 2.05972 2.06090 2.12868 2.07579 2.07871 2.06636 2.00199 2.21483 2.10832 2.10113 2.07373 2.10642 2.06616 2.11060 2.07629 2.08165 2.12524 2.07344 2.12699 2.08276 2.07423 2.12342 2.08554 1.96042 2.07296 2.24980 1.99121 2.06700 2.22497 2.20933 2.16088 1.91298 0.00254 -3.13743 -0.00129 -3.13907 -3.14139 0.00239 -0.00031 3.13706 3.09204 -0.04518 -0.04490 3.10108 -0.00106 3.14100 3.13591 -0.00521 0.00199 -3.14021 -3.13978 0.00121 -3.13782 0.00128 0.00352 -3.14056 3.14031 -0.00106 -0.00103 3.14078 -3.14054 0.00151 0.00081 -3.14033 -0.00340 3.13637 3.14061 -0.00281 0.00033 -3.14115 -3.14149 0.00023 0.00011 -3.14103 3.14124 0.00009 -3.14158 -0.00010 0.00063 -3.14108 3.14136 -0.00067 -0.00085 3.14031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000041 0.008103 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.112311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 15 17 15 16 7 7 17 9 16 16 17 23 12 9 10 11 15 13 18 14 19 13 14 20 21 22 24 1.7896 1.8753 1.2937 1.2925 1.2468 1.4116 1.308 1.3964 1.415 1.0233 1.4796 1.4754 1.4238 1.4242 1.3924 1.4037 1.0948 1.4054 1.0938 1.414 1.4127 1.0929 1.0929 1.0873 1.1146 -DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-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|-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 15 9 16 16 17 2 2 3 9 9 10 5 5 8 8 8 13 8 8 14 7 7 13 10 10 12 11 11 12 1 1 9 1 1 5 4 4 6 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 16 17 23 23 3 12 12 10 11 11 8 15 15 13 18 18 14 19 19 13 14 14 12 20 20 12 21 21 9 22 22 5 6 6 6 24 24 86.0583 112.8332 127.2598 116.8577 115.8819 123.9069 118.0119 118.0812 121.9773 118.9273 119.0954 118.3892 114.6989 126.9119 120.8008 120.3888 118.8104 120.6923 118.3847 120.923 118.9641 119.2716 121.7643 118.8004 121.863 119.3366 118.8468 121.6569 119.4963 112.3445 118.7758 128.8796 114.0648 118.4223 127.5124 126.5717 123.8198 109.6085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 16 16 15 15 16 16 9 9 17 17 23 23 16 16 23 23 2 2 3 3 10 10 11 11 9 9 11 11 9 9 10 10 5 5 8 8 8 8 18 18 8 8 19 19 7 7 14 14 7 7 13 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 15 15 16 16 9 9 16 16 16 16 16 16 17 17 17 17 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 9 22 5 6 8 15 1 6 1 5 1 5 4 24 4 24 13 14 13 14 5 15 5 15 13 18 13 18 14 19 14 19 1 22 1 22 12 20 12 20 12 21 12 21 10 20 10 20 11 21 11 0.1448 -179.7809 -0.0926 -179.8452 -179.9866 0.1029 0.0151 179.7408 177.0523 -2.6629 -2.6598 177.625 -0.0542 179.9584 179.6603 -0.3271 0.0809 -179.9487 -179.9001 0.0702 -179.6466 0.2517 0.3328 -179.7689 179.9325 -0.0365 -0.0469 179.9841 -179.945 0.067 0.035 -179.953 -0.1757 179.7405 179.9227 -0.161 0.0104 -179.9655 -180.0201 0.004 0.0128 -179.9687 180.0005 0.019 -179.991 -0.0145 0.0394 -179.9841 179.9796 -0.0384 -0.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.19029999999987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74102 1.22738 0.97707 1.00741 1.09395 0.79994 1.79696 1.79610 1.80595 0.20981 0.20998 0.20907 0.69725 0.68556 0.80425 0.39040 0.37625 0.80912 1.13267 0.85890 0.98472 0.92063 1.17562 1.11191 1.03492 0.33578 0.30728 0.34407 1.13267 0.85889 0.98516 0.92100 1.33452 0.94452 1.04241 0.42246 0.21398 0.34767 1.13253 0.85916 0.98260 0.84190 1.24670 1.14775 0.98487 0.32945 0.28532 0.34833 1.15971 0.83028 0.88668 0.74192 0.91341 1.12742 0.90433 -0.10326 0.23831 0.26223 1.15912 0.83113 0.83204 0.68385 0.97948 0.99910 1.16695 0.11428 0.08256 0.45445 1.15952 0.83050 0.89802 0.58142 1.02647 0.96721 0.97891 0.16944 0.08554 0.26979 1.17430 0.81376 0.76488 0.40546 0.92369 0.92471 0.79000 -0.11960 -0.21545 0.11592 1.17430 0.81389 0.77063 0.31054 0.92487 0.87445 0.82628 -0.21572 0.00114 0.22574 1.17433 0.81397 0.75073 0.55805 0.92416 0.92145 0.79509 0.04582 0.17090 0.21110 1.17434 0.81396 0.75292 0.56553 0.93898 0.91436 0.78074 0.09573 0.11792 0.21138 1.17428 0.81396 0.77008 0.30305 0.80790 0.94634 0.87238 -0.06269 -0.15473 0.14994 1.17435 0.81399 0.75412 0.55440 0.94942 0.91003 0.77194 0.13634 0.11785 0.20294 1.17435 0.81399 0.75513 0.55803 0.92840 0.93435 0.76676 0.07824 0.16765 0.19764 1.17426 0.81405 0.74732 0.70319 0.83344 0.97030 0.86719 0.11565 0.20191 0.29905 1.17425 0.81413 0.77503 0.42490 0.89310 0.87647 0.86622 0.02524 0.18333 0.23718 1.17449 0.81425 0.79591 0.34891 0.96129 0.83270 0.74033 0.13265 0.11238 0.15955 0.51893 0.23191 0.51303 0.20380 0.51092 0.20128 0.51038 0.19829 0.50736 0.19640 0.49459 0.17435 0.51767 0.32009 -8.2491 5.3739 -0.8329 9.8803 -107.8640 -105.7658 -104.6648 -5.0078 1.1948 2.5857 -1.7658 0.3324 1.4334 -5.0078 1.1948 2.5857 -332.5105 -1.1929 7.8305 48.1705 35.9373 -4.9288 31.3542 -19.4848 -2.2489 -5.6243 -6627.8666 -1255.3114 -175.6601 229.5470 -60.1897 70.0718 23.1002 -23.4175 6.6018 -1479.5521 -1144.7287 -238.5457 -8.0576 22.2920 48.5184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:10,11,13,14,15,17,8,12,9,16,6,5,7,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:24SO1O1O1N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;;s5s8;s8;s8;s7;s10s12;s11s12;s1s9;s1s5s6;s4s6;s10;s11;s13;s14;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.977209 0.000000 9.123216 2.282480 0.000000 4.858577 9.477843 8.418510 0.000000 2.688570 7.425463 7.020406 2.993722 0.000000 2.821299 9.847247 9.316768 2.378872 2.425987 0.000000 8.371670 1.293674 1.292512 8.357837 6.537759 8.927350 0.000000 4.097753 5.030708 5.034810 5.107560 2.479831 4.892517 4.293662 0.000000 2.652597 6.482389 6.473608 4.387699 1.411553 3.622756 5.768686 1.475375 0.000000 4.828540 4.176681 4.803844 6.527290 3.796448 6.144883 3.775192 1.423761 2.535487 0.000000 5.103400 4.805142 4.185004 4.703227 2.835416 5.167858 3.778814 1.424220 2.497576 2.455106 0.000000 6.896297 2.379270 2.379157 7.112244 5.095203 7.503702 1.479640 2.814026 4.289067 2.425362 2.426313 0.000000 6.222562 2.773610 3.652551 7.413466 4.937961 7.349096 2.493033 2.458505 3.819290 1.403714 2.835354 1.414031 0.000000 6.440630 3.654494 2.780339 5.862213 4.240442 6.550414 2.495866 2.459069 3.794946 2.834139 1.405431 1.412747 2.469532 0.000000 1.789636 7.238664 7.568182 5.259463 2.360883 3.863007 6.716005 2.565751 1.392397 3.067087 3.817318 5.260416 4.469533 5.018119 0.000000 1.875343 8.642467 8.323578 3.005312 1.308039 1.396407 7.805862 3.624232 2.266365 4.801654 4.139386 6.347434 6.057048 5.544814 2.501658 0.000000 4.194490 10.165929 9.318912 1.246797 3.051294 1.414992 9.123135 5.459529 4.437684 6.829316 5.364187 7.786955 7.883153 6.647526 4.999137 2.518868 0.000000 4.549427 4.821458 5.766424 7.086474 4.173413 6.340867 4.647274 2.191478 2.775943 1.094765 3.452623 3.414396 2.156402 3.928864 2.770450 4.948986 7.213278 0.000000 5.016547 5.784733 4.860532 3.695187 2.427940 4.500269 4.672045 2.169296 2.678114 3.437921 1.093775 3.428072 3.928860 2.179793 4.070385 3.699311 4.475847 4.347196 0.000000 6.946242 2.424936 3.971462 8.486749 5.928154 8.312283 2.687859 3.459795 4.719242 2.187396 3.927889 2.169878 1.092945 3.448596 5.159225 6.983331 8.916352 2.508441 5.021539 0.000000 7.284453 3.979878 2.438700 5.988006 4.887337 7.041052 2.695802 3.459285 4.682786 3.926746 2.186805 2.170455 3.449943 1.092947 5.977389 6.189338 6.925171 5.021368 2.541133 4.333993 0.000000 2.501675 7.065119 7.722262 6.341487 3.410640 4.906005 6.733338 2.979653 2.240871 2.958701 4.373466 5.349923 4.316863 5.392428 1.087284 3.570001 6.078625 2.291014 4.835200 4.798617 6.429050 0.000000 2.848722 10.702275 10.274783 3.236932 3.294388 1.023310 9.831877 5.693209 4.324626 6.857665 6.103011 8.387413 8.127119 7.498780 4.268917 2.070810 2.076896 6.922720 5.491567 9.043376 8.031845 5.224255 0.000000 4.862482 11.279187 10.398321 2.084162 4.119463 2.074379 10.229519 6.556915 5.478311 7.912596 6.476156 8.900034 8.989449 7.748485 5.907554 3.407612 1.114586 8.250570 5.571986 10.016239 7.989534 6.966060 2.239471 0.000000 0.9348391 0.1798688 0.1508538 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= 186 186 186 186 186 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 37505 LenC2= 6162 LenP2D= 20346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.13D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1171.61982292688 -1170.62284873013 0.996974196749 -1169.54901508982 1.073833640315 -1171.71102878845 -2.162013698628 -1172.05712026999 -0.346091481540 -1172.07074505512 -0.013624785136 -1172.09438405997 -0.023639004850 -1172.09431135237 0.000072707601 -1172.09142772093 0.002883631439 -1172.09775418915 -0.006326468211 -1172.09813474222 -0.000380553072 -1172.09813609978 -0.000001357559 -1172.09813579008 0.000000309698 -1172.09813571953 0.000000070544 -1172.09813593912 -0.000000219585 -1172.09813596707 -0.000000027954 -1172.09813603153 -0.000000064456 -1172.09813604715 -0.000000015616 -1172.09813604768 -0.000000000536 -1172.09813604775 -0.000000000066 -1172.09813604775 0.000000000001 -1172.09813605 21 1.169112985535e+03 -5.149891265797e+03 1.611005595168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24542910e+00 2.11426885e+00 -3.27705537e-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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.035553946 0.061159179 -0.008613099 0.028760403 0.040317557 0.018982032 0.009117182 -0.048300491 -0.017871284 0.031489214 -0.022623789 0.002911857 -0.001900810 -0.014850516 -0.000997813 -0.006271119 -0.011258071 0.001793354 0.001155863 -0.000876566 0.000278845 -0.003939883 -0.002350501 0.000407192 0.006247065 0.008256208 -0.000293870 0.014740495 0.007363535 0.003232111 0.006417795 -0.013861760 -0.003253500 -0.022099164 0.004773894 -0.000872762 0.001265497 0.018316540 0.006334125 -0.006217522 -0.015980328 -0.007125184 0.020627124 0.012017852 0.000195353 0.001735901 -0.032135524 0.004401598 -0.034308609 0.009881041 -0.001191190 -0.004371427 0.002938615 0.001882586 -0.005815996 -0.000457398 0.000469878 0.007326467 -0.001182793 0.000665787 0.006875494 -0.002233386 -0.000118989 0.002925068 0.000993118 -0.001334466 -0.008164503 -0.001408546 0.000277934 -0.010040591 0.001502128 -0.000160496 0.061159179 0.015670913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1172.12662877423 -1172.12699120172 -0.000362427490 -1172.12698921152 0.000001990204 -1172.12699206438 -0.000002852862 -1172.12698937073 0.000002693655 -1172.12699399796 -0.000004627238 -1172.12696547667 0.000028521299 -1172.12696567440 -0.000000197734 -1172.12696553358 0.000000140821 -1172.12696568061 -0.000000147031 -1172.12696569266 -0.000000012048 -1172.12696569294 -0.000000000279 -1172.12696569315 -0.000000000211 -1172.12696569313 0.000000000012 -1172.12696569 14 1.167674688588e+03 -5.098790623696e+03 1.586513981075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22728 0.97855 1.00684 1.09646 0.84064 1.79449 1.79351 1.80669 0.21077 0.21110 0.20961 0.65693 0.64179 0.80373 0.40943 0.44759 0.86082 1.13276 0.85883 0.99082 0.93039 1.13515 1.10862 1.04221 0.32756 0.31388 0.37394 1.13276 0.85882 0.99131 0.93057 1.35602 0.88968 1.03963 0.44472 0.19433 0.37144 1.13258 0.85913 0.98431 0.85453 1.18885 1.18837 0.98211 0.30185 0.32943 0.35516 1.15970 0.83032 0.88477 0.73428 0.92317 1.11658 0.90247 -0.09418 0.25134 0.28083 1.15918 0.83113 0.83167 0.70366 0.97279 0.98336 1.16194 0.13612 0.06484 0.46252 1.15967 0.83047 0.89473 0.64610 1.00066 0.94602 0.96118 0.16688 0.05659 0.31326 1.17438 0.81382 0.75969 0.46769 0.90098 0.93067 0.76276 -0.12848 -0.26441 0.20921 1.17439 0.81396 0.76926 0.33531 0.90063 0.85752 0.82340 -0.22157 -0.01256 0.21697 1.17435 0.81401 0.74921 0.57128 0.91468 0.93899 0.76630 0.02507 0.13872 0.24119 1.17438 0.81399 0.75324 0.58275 0.94624 0.92557 0.74054 0.09036 0.09740 0.22083 1.17440 0.81399 0.76887 0.36240 0.78658 0.94272 0.84281 -0.08328 -0.21558 0.22296 1.17438 0.81402 0.75398 0.56580 0.95171 0.92157 0.74237 0.13963 0.09687 0.21575 1.17438 0.81400 0.75398 0.57755 0.91805 0.95888 0.73668 0.06806 0.15066 0.21576 1.17436 0.81407 0.74219 0.73464 0.81164 0.96343 0.83717 0.11339 0.19217 0.29929 1.17446 0.81417 0.76741 0.48147 0.87508 0.82513 0.83666 0.04444 0.16363 0.23398 1.17457 0.81427 0.79856 0.36649 0.94941 0.81958 0.73032 0.11832 0.11134 0.16534 0.51650 0.25777 0.50756 0.18948 0.50667 0.20742 0.50630 0.20484 0.50595 0.21878 0.49133 0.18014 0.50961 0.31888 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 S O O O N N N C C C C C C C C C C H H H H H H H 0.262700 -0.214155 -0.209277 -0.176323 0.010715 -0.307191 0.024442 0.373687 0.342684 -0.333814 -0.345300 0.384134 -0.376071 -0.368011 -0.682365 -0.216426 -0.048202 0.225722 0.302963 0.285906 0.288864 0.275270 0.328529 0.171517 0.00000 -3.42860443e+00 1.90283436e+00 1.73169665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7146 4.8365 0.4402 9.9765 -103.3040 -105.1056 -106.7373 1.1263 -0.4344 -0.3110 1.7450 -0.0566 -1.6883 1.1263 -0.4344 -0.3110 -350.3384 -2.9390 1.6014 42.3954 15.9740 3.6745 34.4875 -23.4605 6.4774 1.8650 -6537.2423 -1449.6537 -119.4251 444.5829 -0.1192 171.1141 -51.3010 -10.5139 -52.6807 -1504.2495 -1148.1277 -277.1585 -28.7469 -11.2396 70.0651 0 -1172.1269657 8.965E-9 7.602E-5 1.2973469,-0.0421156,-1.2552313,0.8373958,-0.3229381,-0.2311907 C01 [X(C10H7N3O3S1)] -3.4286044 1.9028344 0.1731697 @ -0.000137938 -0.000252285 0.000017422 -0.000087852 -0.000094823 0.000020927 -0.000026257 0.000135275 0.000037158 -0.000113833 0.000051075 -0.000001243 -0.000028767 -0.000077065 -0.000002067 0.000007192 0.000046250 -0.000005409 0.000121079 -0.000033793 -0.000076145 0.000088632 -0.000013250 0.000028579 -0.000070912 0.000143507 -0.000043693 -0.000090497 -0.000006638 -0.000024021 -0.000016415 -0.000033625 0.000013935 -0.000044816 -0.000005898 0.000013493 0.000018353 -0.000008857 0.000013200 0.000037576 0.000016859 0.000011589 0.000282030 -0.000126882 0.000009110 -0.000020144 0.000267123 -0.000009183 0.000135657 -0.000035713 0.000050225 -0.000003687 0.000005250 -0.000001067 0.000000878 0.000021053 -0.000005410 -0.000002807 -0.000009604 -0.000007219 0.000002235 0.000006118 0.000008615 -0.000064910 0.000037581 -0.000008983 0.000013128 -0.000010979 -0.000030430 0.000002074 -0.000020680 -0.000009384 242.19029999999987 AuxInfo=1/0/N:10,11,13,14,15,17,8,12,9,16,6,5,7,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:24SO1O1O1N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;;s5s8;s8;s8;s7;s10s12;s11s12;s1s9;s1s5s6;s4s6;s10;s11;s13;s14;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149852 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.19029999999987 0 1 AuxInfo=1/0/N:10,11,13,14,15,17,8,12,9,16,6,5,7,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:24SO1O1O1N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;;s5s8;s8;s8;s7;s10s12;s11s12;s1s9;s1s5s6;s4s6;s10;s11;s13;s14;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5908.inp" -scrdir="/scratch/" chk=000149852-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 000149852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000083 0.130417 0.022775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.316147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.4749493672 192 448 192 64 64 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 24 24 24 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 0 242.19029999999987 AuxInfo=1/0/N:10,11,13,14,15,17,8,12,9,16,6,5,7,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:24SO1O1O1N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;;s5s8;s8;s8;s7;s10s12;s11s12;s1s9;s1s5s6;s4s6;s10;s11;s13;s14;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.977209 0.000000 9.123217 2.282480 0.000000 4.858577 9.477843 8.418510 0.000000 2.688571 7.425463 7.020406 2.993722 0.000000 2.821299 9.847247 9.316768 2.378872 2.425987 0.000000 8.371670 1.293674 1.292512 8.357837 6.537758 8.927350 0.000000 4.097754 5.030708 5.034810 5.107561 2.479831 4.892517 4.293661 0.000000 2.652598 6.482389 6.473608 4.387699 1.411553 3.622756 5.768685 1.475375 0.000000 4.828540 4.176682 4.803845 6.527290 3.796448 6.144883 3.775192 1.423761 2.535487 0.000000 5.103401 4.805142 4.185004 4.703227 2.835415 5.167857 3.778813 1.424219 2.497576 2.455107 0.000000 6.896297 2.379271 2.379157 7.112245 5.095203 7.503702 1.479639 2.814026 4.289066 2.425362 2.426313 0.000000 6.222562 2.773610 3.652552 7.413466 4.937961 7.349096 2.493032 2.458505 3.819290 1.403714 2.835354 1.414031 0.000000 6.440630 3.654494 2.780339 5.862214 4.240442 6.550414 2.495866 2.459069 3.794945 2.834139 1.405430 1.412747 2.469532 0.000000 1.789636 7.238665 7.568182 5.259463 2.360883 3.863007 6.716005 2.565752 1.392397 3.067087 3.817318 5.260416 4.469533 5.018119 0.000000 1.875344 8.642467 8.323578 3.005312 1.308039 1.396406 7.805862 3.624232 2.266365 4.801654 4.139386 6.347434 6.057048 5.544813 2.501658 0.000000 4.194490 10.165930 9.318912 1.246796 3.051295 1.414992 9.123135 5.459529 4.437685 6.829317 5.364187 7.786955 7.883153 6.647526 4.999138 2.518868 0.000000 4.549426 4.821459 5.766424 7.086473 4.173413 6.340867 4.647274 2.191477 2.775942 1.094764 3.452622 3.414395 2.156402 3.928863 2.770450 4.948985 7.213278 0.000000 5.016548 5.784733 4.860532 3.695188 2.427940 4.500269 4.672044 2.169296 2.678114 3.437921 1.093775 3.428072 3.928860 2.179792 4.070385 3.699311 4.475847 4.347195 0.000000 6.946242 2.424936 3.971462 8.486749 5.928154 8.312282 2.687859 3.459795 4.719241 2.187395 3.927889 2.169878 1.092944 3.448596 5.159225 6.983331 8.916352 2.508442 5.021538 0.000000 7.284453 3.979879 2.438701 5.988006 4.887336 7.041052 2.695802 3.459285 4.682785 3.926746 2.186805 2.170456 3.449944 1.092948 5.977390 6.189338 6.925171 5.021368 2.541132 4.333993 0.000000 2.501676 7.065120 7.722263 6.341487 3.410640 4.906005 6.733338 2.979654 2.240871 2.958701 4.373467 5.349923 4.316863 5.392428 1.087284 3.570001 6.078626 2.291014 4.835201 4.798617 6.429051 0.000000 2.848722 10.702275 10.274783 3.236932 3.294388 1.023310 9.831877 5.693209 4.324627 6.857665 6.103011 8.387413 8.127119 7.498779 4.268917 2.070810 2.076896 6.922719 5.491568 9.043376 8.031845 5.224255 0.000000 4.862482 11.279187 10.398320 2.084161 4.119463 2.074379 10.229519 6.556915 5.478311 7.912596 6.476156 8.900034 8.989449 7.748484 5.907553 3.407612 1.114586 8.250569 5.571985 10.016239 7.989533 6.966060 2.239471 0.000000 C10H7N3O3S 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 0 242.19029999999987 AuxInfo=1/0/N:10,11,13,14,15,17,8,12,9,16,6,5,7,4,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:24SO1O1O1N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;;s5s8;s8;s8;s7;s10s12;s11s12;s1s9;s1s5s6;s4s6;s10;s11;s13;s14;s15;s6;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9348390 0.1798688 0.1508538 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= 37505 LenC2= 6162 LenP2D= 20346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.13D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1171.63681353760 -1170.44146295311 1.195350584490 -1169.41799656334 1.023466389769 -1171.46603126842 -2.048034705077 -1171.98507456097 -0.519043292551 -1172.07808345793 -0.093008896966 -1172.10970050269 -0.031617044755 -1172.11231797119 -0.002617468502 -1172.12531323116 -0.012995259968 -1172.12678642861 -0.001473197452 -1172.12696534982 -0.000178921209 -1172.12697928138 -0.000013931559 -1172.12698421754 -0.000004936161 -1172.12698555925 -0.000001341713 -1172.12694767252 0.000037886734 -1172.12694719254 0.000000479982 -1172.12694784365 -0.000000651114 -1172.12694792045 -0.000000076795 -1172.12694795556 -0.000000035116 -1172.12694796831 -0.000000012748 -1172.12694796895 -0.000000000636 -1172.12694796899 -0.000000000046 -1172.12694796902 -0.000000000024 -1172.12694797 23 1.167674725222e+03 -5.098790746097e+03 1.586514123539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254507. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.09D-14 1.33D-09 XBig12= 1.07D+03 2.55D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.09D-14 1.33D-09 XBig12= 6.13D+02 5.17D+00. 72 vectors produced by pass 2 Test12= 1.09D-14 1.33D-09 XBig12= 1.89D+00 1.48D-01. 72 vectors produced by pass 3 Test12= 1.09D-14 1.33D-09 XBig12= 3.26D-03 7.40D-03. 68 vectors produced by pass 4 Test12= 1.09D-14 1.33D-09 XBig12= 1.17D-06 1.28D-04. 23 vectors produced by pass 5 Test12= 1.09D-14 1.33D-09 XBig12= 1.21D-10 1.20D-06. 2 vectors produced by pass 6 Test12= 1.09D-14 1.33D-09 XBig12= 1.38D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 381 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.134 11.369 187.560 0.383 -0.391 57.860 594.912 71.341 514.403 1.163 -1.573 85.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.200S 2017-07-26T13:08:45.000+02:00 -88.15514 -18.79567 -18.79549 -18.77918 -14.20649 -14.09084 -14.03508 -10.03669 -10.03578 -9.97984 -9.97536 -9.96491 -9.95511 -9.94023 -9.93905 -9.93733 -9.92961 -7.75635 -5.77813 -5.77400 -5.76772 -1.10410 -0.99064 -0.94865 -0.93933 -0.88880 -0.81973 -0.76712 -0.75854 -0.70937 -0.70771 -0.65583 -0.62151 -0.59819 -0.57307 -0.55076 -0.52659 -0.50897 -0.49901 -0.47891 -0.46411 -0.46301 -0.44540 -0.42958 -0.42312 -0.41708 -0.40431 -0.40161 -0.38622 -0.38537 -0.38301 -0.35517 -0.35156 -0.33009 -0.31366 -0.28983 -0.26702 -0.26588 -0.26194 -0.25484 -0.25262 -0.23394 -0.23262 -0.22078 -0.13762 -0.10111 -0.07423 -0.06377 -0.06341 -0.02976 0.00209 0.01258 0.03123 0.05992 0.08194 0.09298 0.10079 0.10439 0.13099 0.13687 0.14115 0.14874 0.15277 0.16896 0.18515 0.18956 0.19677 0.20917 0.22254 0.22425 0.23100 0.24375 0.25699 0.26121 0.27123 0.28504 0.29555 0.29708 0.30347 0.31025 0.31354 0.31693 0.32795 0.32998 0.33983 0.35526 0.36668 0.37302 0.37581 0.39440 0.39545 0.39858 0.40739 0.41185 0.43854 0.44199 0.46146 0.47447 0.48056 0.49152 0.50767 0.51864 0.52781 0.54089 0.54347 0.55612 0.56001 0.56674 0.58472 0.59267 0.61358 0.62285 0.62730 0.64151 0.66948 0.68041 0.69224 0.70915 0.71101 0.72110 0.73772 0.73980 0.77047 0.80370 0.82284 0.83167 0.86446 0.87297 0.89239 0.90640 0.91397 0.93876 0.95531 0.98934 1.01269 1.03207 1.05472 1.06795 1.09631 1.15104 1.16194 1.23742 1.27247 1.31482 1.36221 1.38759 1.43309 1.46308 1.54463 1.59194 1.74652 5.05030 5.07704 5.16548 7.38145 22.24574 22.37844 22.41776 22.45922 22.54866 22.56360 22.60252 22.68454 22.70450 22.75310 31.34707 31.41131 31.51469 41.45280 41.47388 41.55824 191.63697 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 S O O O N N N C C C C C C C C C C H H H H H H H 0.262689 -0.214154 -0.209284 -0.176341 0.010729 -0.307286 0.024442 0.373542 0.342632 -0.333853 -0.345134 0.384185 -0.376033 -0.368093 -0.682445 -0.216335 -0.048119 0.225752 0.302949 0.285906 0.288908 0.275300 0.328536 0.171505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N N N C C C C C C C C C C 0.262689 -0.214154 -0.209284 -0.176341 0.010729 0.021251 0.024442 0.373542 0.342632 -0.108100 -0.042184 0.384185 -0.090127 -0.079185 -0.407144 -0.216335 0.123386 0.00000 -3.54631932e+00 -1.68183965e+00 -4.96634369e-02 3.04134325e+02 1.13685654e+01 1.87560026e+02 3.82667490e-01 -3.91313061e-01 5.78598897e+01 -0.0017 0.0005 0.0015 0.5194 3.0392 6.7218 26.4076 34.9503 51.0619 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 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 26.1679 34.8632 51.0488 63.5024 71.8674 138.3158 144.3765 194.3678 231.9346 236.9103 281.9737 300.8648 332.7536 404.6038 412.5011 457.5323 478.7577 507.2109 539.6446 555.9339 559.7707 605.1210 626.7395 658.0600 672.9803 673.1026 733.4298 773.7275 775.4868 800.6079 842.5779 845.5883 888.7853 895.6403 945.8759 989.0199 997.4571 1003.1302 1017.9958 1045.0126 1094.6346 1111.8447 1164.9797 1183.1582 1204.8864 1221.6238 1295.4730 1311.1418 1359.0962 1385.5518 1398.3867 1421.8820 1457.8106 1471.6080 1518.9377 1585.0833 1592.6372 1612.2932 1666.1735 2934.6891 3149.3242 3165.9434 3183.8372 3187.5350 3244.7858 3529.8925 7.5199 6.2705 9.2216 8.9709 6.1046 9.6611 6.5828 3.7674 10.3028 10.5761 11.1072 6.0425 3.6178 6.8968 2.9053 8.9017 3.7825 7.4989 8.5294 7.4976 5.9855 1.2260 7.1501 5.7719 4.1741 6.0259 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