Gaussian 09 GINC-KIMIK2125 CBGUSER 000081134 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,11,13,10,8,7,9,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s2s7s8;;s7s10;s8s10;s5s10;s1;s11;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26654.inp" -scrdir="/scratch/" chk=000081134.chk nprocshared=8 mem=31GB #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 000081134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 2 3 4 5 6 7 7 8 8 10 10 10 11 12 13 14 14 14 7 14 9 21 6 6 13 8 9 11 9 12 11 12 13 15 16 17 18 19 20 1.3624 1.4262 1.3649 0.9695 1.2538 1.2537 1.2341 1.4221 1.3948 1.3949 1.3948 1.3949 1.3949 1.3948 1.4546 1.0875 1.0878 1.1032 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 3 3 4 1 1 9 6 6 9 2 2 7 11 11 12 7 7 10 8 8 10 5 5 10 1 1 1 18 18 19 1 2 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 14 14 14 14 21 4 8 8 9 11 11 9 12 12 7 8 8 12 13 13 10 15 15 10 16 16 10 17 17 18 19 20 19 20 20 117.0286 110.4832 122.1962 118.8999 118.9039 120.6156 119.3847 119.9997 120.804 119.1968 119.9992 119.471 120.5283 120.0007 119.9966 119.9949 120.0085 120.0005 119.1371 120.8624 120.0033 121.3243 118.6725 123.082 120.2074 116.7106 110.4901 110.6448 108.2585 110.0807 108.6541 108.649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 21 21 3 3 4 4 1 1 11 11 1 1 9 9 6 6 12 12 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 12 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 7 7 14 14 14 9 9 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 11 18 19 20 7 8 9 12 9 12 2 8 2 8 10 15 10 15 2 7 2 7 10 16 10 16 7 15 7 15 8 16 8 16 5 17 5 17 90.0032 -90.0288 61.6842 -60.489 -179.4445 153.9645 -26.0508 -179.9819 0.0106 -0.015 179.9775 -0.033 179.9823 179.9993 0.0145 -179.968 -0.0216 0.0001 179.9466 -0.0114 179.9732 179.9962 -0.0192 -179.9833 -0.0031 0.0093 179.9895 -0.0101 -179.9556 -179.9431 0.1114 0.0053 -179.9754 179.9384 -0.0423 -0.0888 179.9334 179.9781 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4477 LenP2D= 15605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.19D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00707 0.01312 0.01392 0.01870 0.01926 0.02037 0.02133 0.02157 0.02158 0.02180 0.02225 0.02248 0.06496 0.07289 0.09612 0.10271 0.10776 0.13666 0.15586 0.15709 0.16002 0.16031 0.16328 0.18542 0.21270 0.22120 0.23314 0.23541 0.23994 0.24717 0.25004 0.25228 0.27166 0.31897 0.33298 0.34093 0.34398 0.34575 0.35064 0.35107 0.35668 0.37740 0.40825 0.41878 0.43191 0.44993 0.45757 0.46737 0.48215 0.48933 0.57579 0.62796 0.67727 0.77448 0.87924 0.88668 RFO step: Lambda=-1.03771501D-08. 1 2 3 0.00157018 0.00000303 0.00000000 0.00000282 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.62467 2.80312 2.58675 1.95521 2.41806 2.50950 2.37815 2.75468 2.72238 2.65196 2.72124 2.67117 2.69267 2.65490 2.80730 2.06878 2.06804 2.11448 2.08815 2.07766 2.07845 2.11391 1.86199 2.12287 2.09906 2.06125 2.16991 2.03036 2.08060 2.08868 2.06312 2.13126 2.08311 2.14090 2.05903 2.09676 2.10249 2.08390 2.12456 2.07784 2.08079 2.07369 2.08137 2.12812 2.16876 2.11283 2.00160 1.92953 1.93860 1.81359 1.91883 1.92193 1.93930 0.63824 -2.57718 0.87067 -1.26444 2.93225 3.13803 0.01478 -3.12924 0.02962 0.01047 -3.11385 -0.02655 3.09757 -3.09233 0.03178 -3.08585 0.05317 -0.01411 3.12492 -0.02769 3.13200 3.09593 -0.02757 3.12828 -0.01073 0.00441 -3.13460 -0.00970 3.13446 3.14153 0.00250 0.01448 -3.12976 -3.13665 0.00230 -0.00349 3.13772 -3.13552 0.00569 -0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00022 0.00002 0.00002 0.00000 -0.00001 -0.00016 0.00013 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00016 0.00006 0.00002 0.00012 -0.00005 -0.00001 0.00225 0.00204 0.00244 0.00235 0.00232 -0.00010 -0.00006 0.00004 0.00003 0.00002 0.00001 -0.00018 -0.00022 0.00002 -0.00001 0.00020 0.00018 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00009 -0.00002 0.00007 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00004 -0.00005 0.00001 -0.00005 -0.00009 0.00005 0.00006 0.00001 0.00004 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00006 0.00007 0.00002 0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00004 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00017 -0.00001 0.00000 0.00002 -0.00002 -0.00018 0.00016 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00009 0.00005 0.00009 -0.00010 0.00000 0.00220 0.00196 0.00249 0.00241 0.00234 -0.00007 -0.00002 0.00006 0.00004 0.00002 0.00000 -0.00021 -0.00025 0.00003 -0.00001 0.00026 0.00025 0.00002 0.00001 -0.00006 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 2.62466 2.80305 2.58672 1.95526 2.41806 2.50952 2.37815 2.75467 2.72241 2.65194 2.72123 2.67118 2.69270 2.65491 2.80730 2.06878 2.06804 2.11448 2.08820 2.07767 2.07843 2.11374 1.86198 2.12288 2.09908 2.06123 2.16974 2.03051 2.08061 2.08866 2.06314 2.13125 2.08310 2.14090 2.05904 2.09675 2.10251 2.08388 2.12456 2.07783 2.08080 2.07370 2.08136 2.12812 2.16876 2.11283 2.00159 1.92939 1.93870 1.81364 1.91892 1.92183 1.93930 0.64044 -2.57522 0.87316 -1.26203 2.93458 3.13797 0.01475 -3.12919 0.02966 0.01049 -3.11385 -0.02676 3.09732 -3.09230 0.03178 -3.08559 0.05342 -0.01408 3.12493 -0.02775 3.13198 3.09589 -0.02757 3.12830 -0.01071 0.00440 -3.13460 -0.00973 3.13444 3.14151 0.00250 0.01450 -3.12975 -3.13664 0.00230 -0.00349 3.13774 -3.13550 0.00573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.009227 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.625468e-08 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 1 1 2 2 3 4 5 6 7 7 8 8 10 10 10 11 12 13 14 14 14 7 14 9 21 6 6 13 8 9 11 9 12 11 12 13 15 16 17 18 19 20 1.3889 1.4833 1.3689 1.0347 1.2796 1.328 1.2585 1.4577 1.4406 1.4034 1.44 1.4135 1.4249 1.4049 1.4856 1.0948 1.0944 1.1189 1.105 1.0995 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 3 3 4 1 1 9 6 6 9 2 2 7 11 11 12 7 7 10 8 8 10 5 5 10 1 1 1 18 18 19 1 2 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 14 14 14 14 21 4 8 8 9 11 11 9 12 12 7 8 8 12 13 13 10 15 15 10 16 16 10 17 17 18 19 20 19 20 20 121.1182 106.6841 121.6317 120.2672 118.1009 124.3269 116.3309 119.2098 119.6723 118.2079 122.1121 119.3534 122.6648 117.9738 120.1354 120.4639 119.3985 121.7281 119.0513 119.2204 118.8139 119.2536 121.9323 124.2608 121.056 114.6832 110.554 111.0738 103.9111 109.941 110.1183 111.1138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 14 14 7 7 7 21 21 3 3 4 4 1 1 11 11 1 1 9 9 6 6 12 12 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 7 7 14 14 14 9 9 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 9 11 18 19 20 7 8 9 12 9 12 2 8 2 8 10 15 10 15 2 7 2 7 10 16 10 16 7 15 7 15 8 16 8 16 5 17 5 36.5684 -147.6616 49.8856 -72.4471 168.0053 179.7961 0.8467 -179.2925 1.6973 0.5996 -178.4105 -1.5211 177.4775 -177.1775 1.8211 -176.8065 3.0464 -0.8082 179.0447 -1.5865 179.4504 177.3837 -1.5795 179.2373 -0.6149 0.2527 -179.5995 -0.556 179.5913 179.9962 0.1435 0.8297 -179.3222 -179.7166 0.1315 -0.2001 179.7779 -179.6519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,13,10,8,7,9,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s2s7s8;;s7s10;s8s10;s5s10;s1;s11;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760144 0.000000 5.943063 4.069483 0.000000 5.004175 2.458261 2.195159 0.000000 5.074818 6.365185 6.225697 7.080443 0.000000 4.844461 2.816756 1.253790 1.253678 6.023630 0.000000 1.362355 2.383585 4.721805 4.137799 4.224057 3.722521 0.000000 3.664459 2.396337 2.306023 2.305976 4.779061 1.422098 2.415889 0.000000 2.395189 1.364859 3.576389 2.744189 5.025431 2.449384 1.394797 1.394823 0.000000 3.654952 4.154589 4.105501 4.720939 2.366102 3.709626 2.416051 2.415986 2.789768 0.000000 2.380491 3.657933 4.932336 4.949747 2.830899 4.211682 1.394921 2.789677 2.415964 1.394886 0.000000 4.151978 3.666251 2.711143 3.563168 3.607044 2.429711 2.789676 1.394916 2.415975 1.394779 2.415880 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13216 0.85960 0.93142 0.88976 1.36307 1.01187 1.11286 0.45927 0.17299 0.32820 1.13221 0.85950 0.94686 0.87888 1.05591 1.19678 1.23630 0.20506 0.38334 0.46290 1.13269 0.85886 0.98772 0.92355 1.36339 0.91113 1.04176 0.42735 0.17954 0.35276 1.13261 0.85896 0.97655 0.93123 1.12809 1.14159 1.07458 0.31079 0.30231 0.38081 1.13252 0.85916 0.97818 0.85537 1.10057 1.33661 0.93729 0.21155 0.43281 0.34188 1.15951 0.83052 0.89562 0.58398 1.01622 0.96985 0.98842 0.16959 0.05110 0.30036 1.17430 0.81391 0.76915 0.27535 0.93942 0.81502 0.83569 -0.12278 -0.04213 0.20261 1.17416 0.81393 0.76027 0.29402 0.81784 0.94303 0.89950 -0.07063 -0.15776 0.23019 1.17436 0.81383 0.77893 0.28715 0.89410 0.87627 0.80539 0.09085 0.09717 0.18027 1.17428 0.81392 0.75974 0.37397 0.92866 0.92585 0.80047 -0.27005 -0.27975 0.22277 1.17436 0.81388 0.75733 0.58293 0.96982 0.92911 0.72802 0.21067 0.18465 0.19642 1.17433 0.81391 0.75194 0.60490 0.92811 0.96556 0.73985 0.17397 0.21367 0.20490 1.17454 0.81390 0.79508 0.47437 0.87893 0.97394 0.67558 0.09312 0.18087 0.16719 1.17430 0.81433 0.74903 0.67795 0.97663 0.90397 0.78054 0.18282 0.16564 0.10591 0.50713 0.18383 0.50793 0.19475 0.51846 0.29553 0.51858 0.26153 0.51711 0.24612 0.51558 0.23838 0.46974 0.14881 -0.4262 -1.3169 0.9651 1.6874 -101.8686 -77.0858 -78.1189 1.8992 -4.5730 -5.0293 -16.1775 8.6053 7.5722 1.8992 -4.5730 -5.0293 31.3083 -3.1786 -4.6638 -20.0044 -47.6939 -7.3356 6.3938 3.3850 15.7198 5.7361 -2323.9603 -1403.2319 -123.6978 61.1513 -17.2977 3.1740 -38.2485 6.8160 13.6283 -636.7129 -321.6334 -276.2819 2.5674 -22.5907 -4.3627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,13,10,8,7,9,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s2s7s8;;s7s10;s8s10;s5s10;s1;s11;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895389 0.000000 6.126828 4.182087 0.000000 5.184576 2.517805 2.276665 0.000000 5.125286 6.494562 6.343355 7.235683 0.000000 5.003761 2.902881 1.279582 1.327971 6.118205 0.000000 1.388914 2.425382 4.843727 4.236258 4.325014 3.807424 0.000000 3.775407 2.464786 2.375409 2.389990 4.850389 1.457712 2.468850 0.000000 2.502229 1.368851 3.671422 2.797251 5.152546 2.505368 1.440624 1.440016 0.000000 3.700948 4.224291 4.178733 4.815157 2.428078 3.748906 2.470413 2.426123 2.856149 0.000000 2.372255 3.696421 5.019333 5.031495 2.922507 4.259231 1.403357 2.801611 2.453168 1.424901 0.000000 4.252807 3.755529 2.774575 3.662115 3.666285 2.463911 2.868344 1.413522 2.497145 1.404912 2.452380 0.000000 4.895640 5.709609 5.103904 6.137632 1.258464 4.959380 3.824232 3.787013 4.341672 1.485561 2.526584 2.495933 0.000000 1.483345 2.837538 6.667069 5.303504 6.474536 5.448181 2.501775 4.472502 3.067522 4.922772 3.689275 5.243935 6.193075 0.000000 2.567859 4.579088 6.088007 6.105355 2.621420 5.353837 2.158693 3.896288 3.444195 2.179869 1.094752 3.436752 2.731904 3.935516 0.000000 5.347126 4.631411 2.427699 3.978640 3.994894 2.657897 3.962463 2.169685 3.477504 2.190387 3.457630 1.094359 2.737481 6.315250 4.357390 0.000000 5.853121 6.267216 4.838240 6.256827 2.070892 4.979957 4.670301 4.060492 4.918899 2.201639 3.492343 2.650598 1.118934 7.100393 3.831629 2.418004 0.000000 2.138289 2.971343 6.513430 5.206332 6.551154 5.339226 2.757252 4.433294 3.159166 4.961837 3.855753 5.201923 6.218535 1.105001 4.167307 6.224271 7.071728 0.000000 2.140544 2.349526 6.477778 4.831793 7.147703 5.208793 2.910711 4.456811 3.030782 5.362317 4.257236 5.449652 6.733642 1.099452 4.672696 6.483375 7.562842 1.805134 0.000000 2.048045 3.897263 7.740655 6.387151 6.930272 6.528878 3.334084 5.502160 4.105467 5.677110 4.334355 6.168791 6.827565 1.099867 4.323451 7.255057 7.809506 1.807428 1.813752 0.000000 3.908569 1.034652 3.567373 1.584747 7.019528 2.325566 3.267214 2.453148 1.938420 4.636961 4.391210 3.861755 6.098904 3.831439 5.366450 4.549726 6.493674 3.849051 3.264969 4.890605 0.000000 0.7566176 0.6045950 0.3388049 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4446 LenP2D= 15460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.77D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.554961071446 -737.868397599756 0.686563471690 -738.319982549973 -0.451584950217 -736.459628389126 1.860354160847 -738.860839171694 -2.401210782568 -738.715076190988 0.145762980706 -738.878187483946 -0.163111292958 -738.905432121188 -0.027244637242 -738.906804390408 -0.001372269221 -738.907083575280 -0.000279184872 -738.907114990946 -0.000031415666 -738.907119544149 -0.000004553204 -738.907121241817 -0.000001697668 -738.907073785991 0.000047455826 -738.907073754506 0.000000031484 -738.907073798620 -0.000000044113 -738.907073872004 -0.000000073384 -738.907073917187 -0.000000045183 -738.907073918938 -0.000000001751 -738.907073919097 -0.000000000159 -738.907073919101 -0.000000000004 -738.907073919101 0.000000000000 -738.907073919 22 7.369303886652e+02 -3.498276573611e+03 1.138707190995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67683213e-01 -5.18124343e-01 3.79705313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001400983 -0.014019205 -0.030337417 -0.033576895 -0.035841087 -0.001480607 0.006042817 0.044871696 0.006939156 0.051820720 -0.041132411 -0.008269973 -0.038617758 -0.007551883 -0.001655126 -0.021401034 0.017815421 0.000701428 -0.023507872 0.005794515 0.008197153 -0.020018082 0.016282413 -0.001046783 0.030066460 -0.015643378 -0.003337802 0.008073868 0.006544733 0.000324306 -0.000784562 -0.016438408 -0.001075624 -0.004217397 0.014736753 0.001117814 0.013623336 0.012745309 0.001300323 -0.000224395 -0.012165757 0.015276022 -0.005187644 0.000172905 -0.000831669 0.005430955 0.003620009 0.000629047 0.005901440 0.008956568 0.001214726 -0.006382416 0.002930998 0.006845351 0.006190061 -0.000617683 0.006209861 -0.000657652 -0.003249930 -0.004097268 0.028827035 0.012188422 0.003377083 0.051820720 0.016719348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.936138650427 -738.936438710885 -0.000300060458 -738.936435391159 0.000003319726 -738.936439953330 -0.000004562170 -738.936430060287 0.000009893042 -738.936420156917 0.000009903370 -738.936429985876 -0.000009828959 -738.936430564460 -0.000000578584 -738.936430592623 -0.000000028163 -738.936430602554 -0.000000009931 -738.936430603098 -0.000000000543 -738.936430603117 -0.000000000020 -738.936430603148 -0.000000000031 -738.936430603 13 7.357821798518e+02 -3.462535253755e+03 1.121636514935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 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 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 -18.834368 -18.833938 -18.831032 -18.816334 -18.780887 -14.243890 -10.034239 -10.009940 -10.007021 -10.004166 -9.961762 -9.961053 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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 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85941 0.94276 0.90322 1.23387 0.96386 1.23464 0.41959 0.15509 0.43113 1.13231 0.85939 0.94871 0.90538 1.05443 1.15878 1.24061 0.22243 0.37337 0.49278 1.13277 0.85880 0.99424 0.93299 1.33699 0.90651 1.04131 0.41800 0.19148 0.35715 1.13272 0.85891 0.98032 0.95044 1.13405 1.06043 1.10526 0.35755 0.26719 0.41895 1.13258 0.85911 0.98115 0.86467 1.07256 1.34665 0.93330 0.21239 0.44720 0.34637 1.15965 0.83048 0.89137 0.65492 0.99510 0.94299 0.97090 0.17742 0.04027 0.31124 1.17440 0.81399 0.77057 0.30932 0.91127 0.80816 0.83104 -0.07266 -0.05876 0.21488 1.17427 0.81399 0.75756 0.34359 0.78428 0.92588 0.89654 -0.07868 -0.20622 0.24505 1.17442 0.81391 0.77331 0.34291 0.88284 0.85357 0.79901 0.08069 0.05418 0.19592 1.17435 0.81398 0.75728 0.41562 0.91560 0.91204 0.79074 -0.26914 -0.23928 0.23187 1.17437 0.81393 0.75435 0.60266 0.96572 0.91009 0.73543 0.19805 0.15421 0.20029 1.17434 0.81397 0.75056 0.60932 0.92207 0.95140 0.74836 0.17034 0.20016 0.21758 1.17462 0.81394 0.79414 0.49567 0.86654 0.96220 0.66197 0.08607 0.17546 0.17477 1.17438 0.81431 0.75204 0.68882 0.94717 0.77956 0.89763 0.17370 0.11265 0.16145 0.50293 0.19231 0.50414 0.20339 0.51115 0.31029 0.51240 0.26644 0.51001 0.22639 0.51305 0.24708 0.43798 0.18545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.275875 -0.388188 -0.170222 -0.265823 -0.195969 0.025667 0.297791 0.343737 0.029243 0.496952 -0.509111 -0.558108 -0.205385 -0.501704 0.304761 0.292471 0.178558 0.221164 0.263598 0.239872 0.376572 0.00000 2.57790119e-01 -8.52206045e-01 4.31244906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6552 -2.1661 1.0961 2.5145 -105.8541 -72.8089 -79.2703 1.2136 -2.6538 -3.8381 -19.8763 13.1688 6.7075 1.2136 -2.6538 -3.8381 57.1012 -27.6491 -12.5374 4.8467 -49.8115 -2.6918 11.6233 -0.3583 7.5554 0.6387 -2360.6714 -1502.7858 -103.2810 154.6631 -72.1638 69.3432 12.1800 -41.6945 51.3810 -707.2437 -331.0673 -301.6121 21.9420 -34.2763 19.0458 0 -738.9364306 9.381E-9 1.303E-5 -14.777543,9.7907148,4.9868283,0.902295,-1.9730324,-2.853513 C01 [X(C8H7N1O5)] 0.2577901 -0.852206 0.4312449 @ 0.000036484 -0.000012662 0.000028519 -0.000025427 -0.000001999 -0.000002543 -0.000003499 0.000006300 -0.000007359 0.000004111 -0.000008938 -0.000004036 -0.000004352 -0.000005641 0.000001784 -0.000012892 0.000018328 -0.000008465 -0.000032447 -0.000020610 -0.000002258 0.000005230 -0.000003524 -0.000005819 0.000021314 -0.000003709 0.000000915 -0.000011074 -0.000005209 -0.000002348 0.000004860 -0.000003385 0.000000866 -0.000002589 0.000011480 0.000000530 -0.000008960 -0.000005783 0.000001485 -0.000014520 0.000037522 -0.000027877 -0.000000577 -0.000007394 0.000007149 -0.000007361 -0.000000438 -0.000005637 -0.000007305 -0.000002471 -0.000003175 0.000005711 -0.000003736 0.000014157 0.000013134 0.000000347 0.000005025 0.000013598 -0.000005163 0.000010853 0.000026561 0.000016685 -0.000001766 190.08929999999992 AuxInfo=1/0/N:14,12,11,13,10,8,7,9,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s2s7s8;;s7s10;s8s10;s5s10;s1;s11;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000081134 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,11,13,10,8,7,9,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s2s7s8;;s7s10;s8s10;s5s10;s1;s11;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4242.inp" -scrdir="/scratch/" chk=000081134-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 000081134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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| 0.000069 0.000021 0.018796 0.004571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.625519e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.1801025039 154 364 154 51 51 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 21 21 21 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 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,13,10,8,7,9,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s2s7s8;;s7s10;s8s10;s5s10;s1;s11;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895389 0.000000 6.126829 4.182087 0.000000 5.184576 2.517805 2.276665 0.000000 5.125286 6.494562 6.343355 7.235683 0.000000 5.003761 2.902880 1.279583 1.327971 6.118204 0.000000 1.388913 2.425383 4.843728 4.236259 4.325014 3.807425 0.000000 3.775407 2.464785 2.375409 2.389991 4.850389 1.457711 2.468851 0.000000 2.502229 1.368851 3.671423 2.797251 5.152546 2.505368 1.440624 1.440016 0.000000 3.700949 4.224292 4.178734 4.815158 2.428078 3.748906 2.470414 2.426124 2.856150 0.000000 2.372255 3.696421 5.019333 5.031495 2.922508 4.259230 1.403357 2.801611 2.453167 1.424901 0.000000 4.252808 3.755530 2.774576 3.662116 3.666285 2.463911 2.868345 1.413522 2.497145 1.404912 2.452380 0.000000 4.895640 5.709609 5.103905 6.137633 1.258464 4.959380 3.824232 3.787013 4.341672 1.485560 2.526584 2.495933 0.000000 1.483345 2.837539 6.667069 5.303505 6.474537 5.448182 2.501776 4.472503 3.067522 4.922773 3.689275 5.243936 6.193075 0.000000 2.567859 4.579088 6.088008 6.105356 2.621421 5.353836 2.158692 3.896288 3.444195 2.179869 1.094752 3.436752 2.731904 3.935516 0.000000 5.347125 4.631410 2.427699 3.978640 3.994894 2.657897 3.962463 2.169685 3.477504 2.190387 3.457629 1.094359 2.737481 6.315250 4.357390 0.000000 5.853120 6.267216 4.838240 6.256827 2.070892 4.979957 4.670301 4.060491 4.918899 2.201638 3.492342 2.650597 1.118935 7.100393 3.831629 2.418004 0.000000 2.138289 2.971344 6.513430 5.206332 6.551155 5.339226 2.757252 4.433294 3.159166 4.961838 3.855753 5.201924 6.218536 1.105000 4.167307 6.224271 7.071728 0.000000 2.140544 2.349526 6.477778 4.831794 7.147703 5.208793 2.910711 4.456811 3.030781 5.362317 4.257235 5.449652 6.733641 1.099452 4.672696 6.483374 7.562841 1.805133 0.000000 2.048045 3.897264 7.740656 6.387152 6.930272 6.528878 3.334084 5.502161 4.105467 5.677111 4.334355 6.168791 6.827565 1.099866 4.323451 7.255057 7.809506 1.807428 1.813752 0.000000 3.908569 1.034652 3.567372 1.584747 7.019527 2.325566 3.267214 2.453148 1.938420 4.636961 4.391210 3.861755 6.098904 3.831439 5.366450 4.549725 6.493673 3.849051 3.264970 4.890606 0.000000 C8H7NO5 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 0 190.08929999999992 AuxInfo=1/0/N:14,12,11,13,10,8,7,9,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s2s7s8;;s7s10;s8s10;s5s10;s1;s11;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7566175 0.6045949 0.3388048 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= 4851 NPrTT= 25515 LenC2= 4446 LenP2D= 15460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.77D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.565404301061 -737.800970475708 0.764433825352 -738.290451351878 -0.489480876170 -736.402711723105 1.887739628772 -738.892269556681 -2.489557833575 -738.746279019005 0.145990537676 -738.902853347815 -0.156574328809 -738.934524728209 -0.031671380395 -738.935937363424 -0.001412635215 -738.936390021686 -0.000452658261 -738.936422289703 -0.000032268017 -738.936425166830 -0.000002877127 -738.936426272217 -0.000001105388 -738.936415436563 0.000010835655 -738.936415282325 0.000000154238 -738.936415503545 -0.000000221220 -738.936415503220 0.000000000326 -738.936415626818 -0.000000123598 -738.936415628444 -0.000000001626 -738.936415628517 -0.000000000073 -738.936415628528 -0.000000000010 -738.936415628530 -0.000000000002 -738.936415629 22 7.357823671752e+02 -3.462535559321e+03 1.121636674013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 7.29D+02 1.33D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 3.45D+02 3.73D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.55D+00 1.40D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 3.09D-03 5.49D-03. 56 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 7.03D-07 9.33D-05. 14 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 6.98D-11 1.37D-06. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 2.61D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.025 -2.052 155.844 0.519 -2.754 48.620 433.638 -12.993 385.140 4.040 -19.202 73.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.300S 2017-06-11T15:20:49.000+02:00 -18.83437 -18.83394 -18.83103 -18.81634 -18.78088 -14.24389 -10.03423 -10.00993 -10.00702 -10.00416 -9.96176 -9.96106 -9.95562 -9.94981 -1.14015 -1.02616 -0.99065 -0.97882 -0.97123 -0.84080 -0.77580 -0.73581 -0.67914 -0.65659 -0.62942 -0.58741 -0.55688 -0.52620 -0.50996 -0.49993 -0.49140 -0.47810 -0.46319 -0.45384 -0.43502 -0.41621 -0.40261 -0.39299 -0.38887 -0.37635 -0.36903 -0.35944 -0.33700 -0.32106 -0.30013 -0.29917 -0.28311 -0.27482 -0.26268 -0.22732 -0.22484 -0.16740 -0.12154 -0.06833 -0.02890 0.00538 0.02868 0.05118 0.06971 0.09042 0.09980 0.10572 0.11876 0.13090 0.14416 0.15307 0.16297 0.17005 0.17731 0.19137 0.20297 0.20897 0.21810 0.23265 0.23340 0.25013 0.26262 0.27383 0.27773 0.29266 0.29882 0.30571 0.31406 0.33374 0.34441 0.34854 0.36613 0.37507 0.37727 0.39423 0.40554 0.41531 0.45015 0.45352 0.47632 0.47803 0.49557 0.50981 0.51835 0.53972 0.56152 0.57310 0.60547 0.61371 0.63441 0.65452 0.67005 0.69067 0.69168 0.71157 0.71741 0.74936 0.75874 0.80039 0.81840 0.83509 0.84876 0.86752 0.89705 0.92155 0.94899 0.96829 0.97671 1.00712 1.02146 1.04080 1.06857 1.08913 1.10552 1.12280 1.15633 1.22623 1.27724 1.35009 1.37387 1.51338 1.65062 1.67103 1.73288 1.76437 22.19569 22.46855 22.49740 22.53148 22.54101 22.60702 22.66128 22.73159 31.31548 41.41476 41.49233 41.50819 41.51782 41.53758 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 O O O O O N C C C C C C C C H H H H H H H -0.275919 -0.388213 -0.170229 -0.265823 -0.195968 0.025702 0.297954 0.343677 0.029306 0.496968 -0.509269 -0.558111 -0.205353 -0.501662 0.304772 0.292435 0.178547 0.221145 0.263588 0.239868 0.376585 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 O O O O O N C C C C C C C C -0.275919 -0.011628 -0.170229 -0.265823 -0.195968 0.025702 0.297954 0.343677 0.029306 0.496968 -0.204497 -0.265675 -0.026806 0.222938 0.00000 -5.64850410e-01 7.25530328e-01 3.65494598e-01 1.73025314e+02 -2.05245328e+00 1.55843898e+02 5.18791021e-01 -2.75417502e+00 4.86196947e+01 -5.8098 -0.0008 -0.0001 0.0005 2.1718 4.0196 40.8428 68.4820 95.5237 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 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 40.8043 68.4818 95.5213 115.9296 141.9549 150.6554 201.0893 208.2352 225.0347 297.1222 343.0272 372.4626 381.7098 390.8358 435.1285 476.9235 502.6388 582.5408 598.1778 683.9708 691.0638 719.9576 730.9093 783.6834 865.8189 889.6825 893.8924 916.3494 935.4459 995.7953 1031.9502 1108.9756 1112.9906 1129.0299 1156.4142 1183.5385 1244.2916 1283.8778 1310.1408 1359.5393 1387.3431 1411.0179 1444.3057 1452.6323 1457.4908 1468.2681 1491.9842 1582.1519 1604.0952 1620.8876 2811.8774 2886.4688 2998.2317 3112.3030 3146.3627 3164.8870 3168.1669 2.2476 6.8165 5.0583 4.4149 2.2985 8.8113 3.1831 3.2917 5.1732 4.8071 6.4399 6.0168 6.2922 6.2926 8.8143 5.9592 5.7590 5.3526 4.5139 7.7625 7.6638 8.2496 5.6856 5.5725 8.1374 1.0736 1.4303 7.3031 1.3895 1.8384 3.3864 1.3011 1.8518 7.1692 1.5289 1.8748 2.8320 3.7871 2.6430 2.9162 1.6960 3.8887 1.3053 2.9074 1.1106 1.0688 3.8229 4.4613 6.5871 7.2380 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