Gaussian 09 GINC-KIMIK2069 CBGUSER 000230409 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:8,6,5,9,7,11,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CCC3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s7;s3s4s9;s5;s5;s6;s6;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17583.inp" -scrdir="/scratch/" chk=000230409.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230409 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 20 10 11 21 11 6 7 12 13 8 14 15 9 10 16 17 18 11 19 1.3727 0.9983 1.2051 1.3778 0.9963 1.2105 1.5385 1.4945 1.112 1.1185 1.5244 1.1094 1.1092 1.3392 1.505 1.0973 1.0968 1.0962 1.4724 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 7 7 12 5 5 5 8 8 14 5 5 9 6 6 6 16 16 17 7 7 11 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 20 21 7 12 13 12 13 13 8 14 15 14 15 15 9 10 10 16 17 18 17 18 18 11 19 19 2 7 7 4 9 9 112.6401 112.4004 111.1536 110.3957 109.3667 110.1404 110.6985 104.9094 111.2267 110.2469 109.441 110.1298 109.9346 105.7138 127.418 113.9155 118.6548 111.7149 111.0266 111.973 107.171 107.3994 107.3014 123.6256 122.3602 114.0142 120.8379 109.9856 129.1694 119.5038 109.1436 131.3509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 7 7 7 12 12 12 13 13 13 6 6 12 12 13 13 5 5 5 14 14 14 15 15 15 5 5 10 10 5 5 9 9 7 7 19 19 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 7 4 9 8 14 15 8 14 15 8 14 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 1 2 1 2 3 4 3 4 -0.3153 -179.4261 -0.2705 -179.8585 174.4027 51.938 -63.931 51.8712 -70.5935 173.5375 -63.068 174.4673 58.5983 108.9725 -72.2937 -128.3486 50.3852 -12.7839 165.9499 59.032 178.6048 -61.4833 -178.4358 -58.8629 61.0489 -62.3464 57.2265 177.1383 0.8883 -179.0025 -177.7926 2.3165 92.8568 -86.1584 -88.2892 92.6956 -173.8421 6.6357 6.0569 -173.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3741 NPrTT= 19176 LenC2= 3515 LenP2D= 12320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.56D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00252 0.00316 0.00444 0.00609 0.01616 0.01990 0.02097 0.02122 0.03089 0.03690 0.04364 0.04880 0.05211 0.05572 0.05588 0.05661 0.05839 0.08089 0.09219 0.12034 0.12652 0.14898 0.15857 0.16004 0.16030 0.16069 0.16178 0.21150 0.22037 0.23116 0.23666 0.24796 0.25171 0.25628 0.27574 0.28985 0.29951 0.30453 0.32101 0.32304 0.32688 0.32696 0.33789 0.33989 0.34010 0.34101 0.34198 0.35324 0.37170 0.48119 0.48497 0.48882 0.51161 0.59809 0.85335 1.01052 RFO step: Lambda=-1.18167288D-08. 1 2 3 0.00253973 0.00000262 0.00000000 0.00000198 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.64917 1.87951 2.37053 2.65960 1.88142 2.37611 2.95027 2.85565 2.08798 2.08281 2.91440 2.09195 2.09056 2.59364 2.84044 2.08931 2.08856 2.09011 2.79356 2.06601 1.90158 1.90151 1.95144 1.88672 1.88909 1.90357 1.92074 1.91172 1.94248 1.90775 1.89889 1.91767 1.91811 1.87767 2.20779 2.00939 2.06564 1.93578 1.93676 1.93835 1.88346 1.88499 1.88229 2.17709 2.09065 2.01544 2.12160 1.98694 2.17464 2.11853 1.91342 2.25122 -0.00403 3.14008 0.00235 3.13915 3.13052 1.00915 -1.03667 1.03500 -1.08636 -3.13218 -1.03426 3.12757 1.08175 1.58977 -1.52229 -2.60779 0.56333 -0.51024 2.66088 1.05434 -3.13552 -1.04197 -3.11327 -1.01995 1.07361 -1.05039 1.04293 3.13649 0.01597 -3.12888 3.12718 -0.01767 3.10911 -0.02988 -0.00551 3.13868 3.08195 -0.06491 -0.05651 3.07982 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00008 0.00008 -0.00019 0.00011 0.00002 0.00006 -0.00001 0.00002 -0.00008 0.00003 0.00003 0.00002 -0.00011 0.00007 0.00003 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00019 0.00008 0.00011 0.00000 0.00001 -0.00001 0.00003 0.00009 -0.00012 0.00013 0.00018 0.00003 -0.00011 0.00011 0.00007 0.00008 -0.00003 -0.00007 -0.00006 -0.00004 -0.00008 -0.00007 -0.00363 -0.00320 -0.00351 -0.00308 -0.00335 -0.00292 0.00056 0.00054 0.00057 0.00060 0.00058 0.00061 0.00065 0.00064 0.00066 -0.00012 -0.00001 -0.00056 -0.00045 0.00099 0.00103 0.00138 0.00143 -0.00052 -0.00067 -0.00062 -0.00077 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00006 -0.00005 -0.00005 -0.00001 0.00010 0.00000 0.00011 -0.00003 0.00008 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00010 0.00004 0.00014 -0.00007 0.00002 -0.00036 -0.00037 -0.00026 -0.00027 -0.00009 -0.00016 -0.00018 -0.00024 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00005 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00008 0.00011 -0.00017 0.00007 0.00001 0.00007 -0.00002 0.00004 -0.00009 0.00001 0.00004 0.00001 -0.00011 0.00006 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00021 0.00010 0.00011 0.00003 -0.00003 0.00000 0.00002 0.00010 -0.00012 0.00015 0.00019 0.00006 -0.00014 0.00005 0.00002 0.00003 -0.00006 -0.00009 -0.00008 -0.00010 -0.00013 -0.00012 -0.00364 -0.00310 -0.00351 -0.00297 -0.00338 -0.00284 0.00047 0.00044 0.00047 0.00052 0.00049 0.00052 0.00057 0.00054 0.00057 -0.00007 0.00012 -0.00063 -0.00043 0.00062 0.00067 0.00112 0.00117 -0.00061 -0.00083 -0.00080 -0.00102 2.64920 1.87952 2.37053 2.65959 1.88143 2.37614 2.95025 2.85566 2.08792 2.08285 2.91440 2.09200 2.09053 2.59363 2.84038 2.08932 2.08856 2.09012 2.79354 2.06601 1.90155 1.90150 1.95136 1.88683 1.88892 1.90364 1.92075 1.91179 1.94247 1.90779 1.89881 1.91768 1.91815 1.87768 2.20768 2.00946 2.06567 1.93574 1.93678 1.93836 1.88345 1.88501 1.88230 2.17688 2.09075 2.01555 2.12163 1.98691 2.17464 2.11856 1.91352 2.25109 -0.00388 3.14026 0.00241 3.13901 3.13057 1.00917 -1.03663 1.03494 -1.08645 -3.13226 -1.03436 3.12743 1.08163 1.58613 -1.52538 -2.61130 0.56037 -0.51362 2.65805 1.05481 -3.13508 -1.04149 -3.11275 -1.01945 1.07413 -1.04983 1.04347 3.13705 0.01590 -3.12876 3.12655 -0.01810 3.10974 -0.02922 -0.00438 3.13985 3.08134 -0.06574 -0.05731 3.07880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.007688 0.002540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.535754e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 20 10 11 21 11 6 7 12 13 8 14 15 9 10 16 17 18 11 19 1.4019 0.9946 1.2544 1.4074 0.9956 1.2574 1.5612 1.5111 1.1049 1.1022 1.5422 1.107 1.1063 1.3725 1.5031 1.1056 1.1052 1.106 1.4783 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 6 6 7 7 12 5 5 5 8 8 14 5 5 9 6 6 6 16 16 17 7 7 11 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 20 21 7 12 13 12 13 13 8 14 15 14 15 15 9 10 10 16 17 18 17 18 18 11 19 19 2 7 7 4 9 9 108.9522 108.9482 111.8094 108.1012 108.2367 109.0664 110.0503 109.5335 111.2962 109.3059 108.7985 109.8745 109.8996 107.5825 126.4972 115.1298 118.3524 110.9122 110.9684 111.0593 107.9145 108.002 107.8472 124.7381 119.7853 115.4764 121.5587 113.8434 124.5977 121.383 109.6311 128.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 20 20 21 21 7 7 7 12 12 12 13 13 13 6 6 12 12 13 13 5 5 5 14 14 14 15 15 15 5 5 10 10 5 5 9 9 7 7 19 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 7 4 9 8 14 15 8 14 15 8 14 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 1 2 1 2 3 4 3 -0.2307 179.9131 0.1349 179.8599 179.3653 57.8201 -59.3967 59.3012 -62.2441 -179.4608 -59.2585 179.1963 61.9795 91.0873 -87.2206 -149.4156 32.2765 -29.2348 152.4573 60.4092 -179.652 -59.7002 -178.3774 -58.4386 61.5132 -60.1831 59.7557 179.7074 0.9151 -179.2717 179.1743 -1.0124 178.1389 -1.7122 -0.3155 179.8334 176.5829 -3.7191 -3.2375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:8,6,5,9,7,11,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CCC3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s7;s3s4s9;s5;s5;s6;s6;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243362 0.000000 5.262707 5.520566 0.000000 5.189779 5.321926 2.237491 0.000000 3.219110 3.288874 4.402415 3.008580 0.000000 3.204451 4.064241 5.264656 3.914598 1.538530 0.000000 2.358289 2.451213 3.595925 3.023081 1.494463 2.501993 0.000000 4.589101 5.202217 6.437871 4.720992 2.527689 1.524409 3.849619 0.000000 3.130520 3.288757 2.323117 2.447128 2.541492 3.518764 1.339227 4.867632 0.000000 1.372711 1.205124 4.751190 4.513370 2.514356 3.134525 1.504991 4.457608 2.447763 0.000000 4.478010 4.662159 1.377790 1.210504 3.062978 4.015482 2.479005 5.133399 1.472416 3.841400 0.000000 3.620238 3.092902 5.227900 3.792887 1.112040 2.190026 2.148141 2.723446 3.292634 2.708980 3.894966 0.000000 4.211895 4.208812 4.030229 2.202066 1.118544 2.181643 2.160146 2.798716 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85940 0.95380 0.87286 1.10917 1.22462 1.12635 0.33743 0.46380 0.32455 1.13247 0.85919 0.97769 0.83215 1.16636 1.04671 1.19159 0.33854 0.30622 0.32760 1.13231 0.85943 0.95037 0.88117 1.00080 1.21662 1.24647 0.21243 0.43398 0.49536 1.13244 0.85924 0.97287 0.83077 1.28705 1.08029 1.04831 0.42779 0.23297 0.35128 1.17421 0.81414 0.71998 0.71042 0.95548 0.84773 0.89187 0.24319 0.06887 0.15081 1.17428 0.81429 0.72653 0.60315 0.91624 0.86527 0.87914 0.18173 0.06293 0.13617 1.17442 0.81385 0.76831 0.36219 0.91339 0.90538 0.75594 -0.11052 -0.18065 0.12377 1.17422 0.81436 0.72643 0.67499 0.92338 0.88021 0.91815 0.22628 0.14414 0.21554 1.17431 0.81402 0.74952 0.57362 0.89427 0.93284 0.81752 0.04077 0.21661 0.24590 1.17456 0.81380 0.80950 0.26143 0.88081 0.79716 0.79980 0.17816 0.16713 0.08951 1.17457 0.81393 0.80902 0.19451 0.88763 0.83686 0.75631 0.11892 0.09262 0.14187 0.50702 0.26764 0.49939 0.21571 0.51353 0.26191 0.51233 0.26669 0.51377 0.26205 0.51422 0.26061 0.51457 0.27147 0.50655 0.22444 0.46906 0.14668 0.47063 0.14922 -0.5330 0.2211 -1.6937 1.7893 -55.1184 -66.6752 -67.7974 -3.0285 3.2998 3.4369 8.0786 -3.4782 -4.6004 -3.0285 3.2998 3.4369 39.0697 -25.6257 -4.7553 -7.2054 -22.4325 -26.8282 1.1078 -5.3559 -13.1310 -18.3702 -1036.2473 -1068.7323 -215.5730 67.4521 17.4189 87.3855 -2.7451 -1.2413 -13.2949 -434.4965 -262.9818 -213.7283 20.3014 29.2624 27.6831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,6,5,9,7,11,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CCC3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s7;s3s4s9;s5;s5;s6;s6;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319403 0.000000 4.744276 5.995572 0.000000 5.146204 5.448371 2.324841 0.000000 3.791422 2.876963 4.486470 3.014996 0.000000 4.541299 3.495779 5.142606 3.521192 1.561215 0.000000 2.434781 2.444204 3.672137 3.055886 1.511146 2.544397 0.000000 5.971731 4.577427 6.307702 4.323879 2.562193 1.542236 3.906667 0.000000 2.722602 3.638712 2.358831 2.470858 2.575755 3.439854 1.372495 4.813830 0.000000 1.401882 1.254430 4.805486 4.545314 2.544021 3.348376 1.503095 4.682622 2.470311 0.000000 4.191567 4.958471 1.407400 1.257382 3.113728 3.804616 2.526138 4.938873 1.478291 3.875072 0.000000 3.982098 2.498599 5.427024 4.013397 1.104913 2.174887 2.143652 2.775117 3.394010 2.615620 4.090581 0.000000 4.555662 3.885404 4.169208 2.351323 1.102175 2.174665 2.154159 2.775827 2.759456 3.436547 2.786999 1.802773 0.000000 4.222304 3.002971 5.718645 4.414233 2.192180 1.107013 2.773422 2.182839 3.795113 3.076957 4.464495 2.515491 3.088209 0.000000 4.760708 4.215189 4.552582 2.997083 2.185028 1.106276 2.777621 2.182610 3.242735 3.790853 3.321007 3.084070 2.506391 1.785836 0.000000 6.509626 5.293010 6.113106 3.919570 2.822820 2.195022 4.227552 1.105617 4.944242 5.247825 4.768890 3.147388 2.583022 3.106609 2.536186 0.000000 6.647759 5.278507 6.959452 5.023298 3.529463 2.195431 4.730471 1.105217 5.568276 5.422757 5.652637 3.787850 3.791824 2.525702 2.534090 1.787632 0.000000 6.123785 4.382876 7.023433 5.083202 2.819533 2.197203 4.219741 1.106039 5.319893 4.752915 5.623068 2.577352 3.140052 2.547174 3.107995 1.789290 1.787210 0.000000 2.308534 3.909878 2.445804 3.370520 3.549925 4.360913 2.137709 5.805417 1.093286 2.655926 2.184260 4.248961 3.826958 4.529908 4.138543 6.007062 6.510219 6.280951 0.000000 0.994596 2.384893 5.717640 6.116835 4.504325 5.178572 3.286658 6.548942 3.712569 1.964734 5.184525 4.512993 5.351404 4.697496 5.499655 7.182100 7.183470 6.584947 3.273188 0.000000 5.720968 6.849523 0.995607 2.389115 5.050004 5.614030 4.456451 6.623096 3.226249 5.696124 1.970278 6.022026 4.560630 6.302087 4.937097 6.283380 7.232797 7.403231 3.433075 6.700210 0.000000 1.0716985 0.8568498 0.4982824 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= 128 128 128 128 128 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 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= 3741 NPrTT= 19176 LenC2= 3506 LenP2D= 12297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.611255629657 -572.713608256320 -0.102352626662 -572.787070360643 -0.073462104323 -572.191929715460 0.595140645182 -572.880481861483 -0.688552146022 -572.922720277695 -0.042238416212 -572.932624527034 -0.009904249338 -572.932944561761 -0.000320034727 -572.932959106302 -0.000014544542 -572.932965236393 -0.000006130091 -572.933026592155 -0.000061355763 -572.933026634728 -0.000000042573 -572.933026703612 -0.000000068884 -572.933026718869 -0.000000015257 -572.933026729758 -0.000000010889 -572.933026729914 -0.000000000156 -572.933026729948 -0.000000000034 -572.933026729957 -0.000000000009 -572.933026730 18 5.709656754899e+02 -2.565600520765e+03 8.100806001779e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09685162e-01 8.69994525e-02 -6.66363248e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005632151 0.004401245 -0.030287502 -0.026560674 -0.033346843 0.057233106 0.016906183 -0.024851407 -0.013172157 0.008952906 0.067365730 0.028485550 0.012974866 0.011859684 0.014218104 -0.005121059 -0.000229733 -0.007640596 -0.019854717 0.000447459 0.010880648 -0.000939219 0.006319889 -0.001201605 0.017645037 -0.014147965 -0.006207730 0.025740642 0.023368193 -0.036503654 -0.008895526 -0.044779498 -0.017752612 -0.003296663 -0.001575202 -0.003836669 -0.007344458 -0.005035381 -0.005120659 0.001401202 0.001643511 0.000851271 -0.000068872 -0.000860386 0.001792774 0.005102405 0.001901588 0.002009735 -0.002365007 0.003181683 -0.004219926 -0.004308819 -0.001436797 0.004939306 -0.001819176 0.003430723 0.000329284 0.002095145 0.000197507 0.003602806 -0.004612042 0.002145999 0.001600525 0.067365730 0.017604999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.954185109862 -572.954224244896 -0.000039135034 -572.954223804324 0.000000440572 -572.954224363541 -0.000000559218 -572.954224394268 -0.000000030727 -572.954224407168 -0.000000012899 -572.954224407640 -0.000000000473 -572.954224407690 -0.000000000049 -572.954224407694 -0.000000000004 -572.954224407697 -0.000000000004 -572.954224408 10 5.703249386393e+02 -2.552156111105e+03 8.038278782608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.825045 -18.819130 -18.783176 -18.776651 -10.053748 -10.050086 -9.960884 -9.941467 -9.902907 -9.898052 -9.881268 -1.031953 -1.023869 -0.951131 -0.943606 -0.772928 -0.706012 -0.662087 -0.620707 -0.573675 -0.537946 -0.514128 -0.464423 -0.453954 -0.427334 -0.418322 -0.414168 -0.404174 -0.400104 -0.379959 -0.361125 -0.355559 -0.348155 -0.330033 -0.311674 -0.302832 -0.292992 -0.287272 -0.281869 -0.259038 -0.251289 -0.240096 -0.132485 -0.037426 0.025169 0.025952 0.034022 0.091529 0.101784 0.115492 0.125603 0.132450 0.139020 0.148279 0.167739 0.179316 0.180438 0.190169 0.198470 0.207696 0.221335 0.237432 0.242067 0.254889 0.264647 0.271148 0.278011 0.288625 0.309961 0.330011 0.344044 0.349535 0.365673 0.376367 0.381586 0.389899 0.416612 0.422576 0.433538 0.445518 0.480962 0.496803 0.521670 0.538843 0.565592 0.583451 0.612746 0.626177 0.643843 0.649321 0.677188 0.740909 0.754668 0.767641 0.772778 0.784649 0.807859 0.837611 0.877717 0.889640 0.909838 0.926335 0.962540 0.994138 1.030212 1.055322 1.068132 1.090665 1.115080 1.142386 1.151579 1.195148 1.261907 1.348720 1.420103 1.566209 1.599747 1.699258 1.724645 22.289484 22.448436 22.528597 22.556461 22.649588 22.661190 22.695988 41.441836 41.453653 41.525968 41.534302 29.116079 29.116142 29.116843 29.117134 15.956723 15.957472 15.955300 15.953401 15.956261 15.958967 15.957682 2.507351 2.506881 2.851164 2.851395 1.585111 1.432193 1.689329 1.540538 1.938312 1.496163 1.592274 1.524955 1.724213 2.269954 1.554978 2.051005 1.508976 1.315892 1.351664 1.221329 2.121005 2.240663 1.302510 1.388858 1.204245 1.983865 2.011618 1.850594 1.476920 2.482026 2.424488 1.956242 2.364965 1.632488 1.965320 1.596085 1.019974 1.606387 1.650849 1.460534 1.905367 1.321898 1.686127 1.651997 0.954905 1.386693 1.612031 1.593863 1.472780 1.485943 1.534453 1.336583 1.454546 1.360344 1.559046 1.745663 1.321791 1.333051 1.599499 1.979185 1.685878 2.018049 1.493607 1.898648 1.590663 2.361253 2.614086 2.573881 2.309854 2.574971 1.937742 2.120112 1.921318 2.776996 2.729319 2.406016 2.484064 2.562025 2.569346 2.006371 2.681162 2.740638 2.929377 2.705877 2.607715 2.872824 2.822177 3.001593 3.025399 2.786538 2.729954 2.926445 2.954391 2.914494 2.609016 2.745164 3.025283 2.645191 2.669115 2.746854 2.776325 2.613120 2.867225 2.849978 4.807015 4.849751 5.166234 5.205995 57.411384 57.402233 57.395685 57.403804 57.392929 57.380193 57.396198 105.854544 105.852760 105.842038 105.840637 5.703249386393D+02 PT1549S Thu Jan 4 11:41:08 2018 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 C C C C C C C H H H H H H H H H H -0.404323 -0.178539 -0.428932 -0.223010 -0.576715 -0.359729 0.473915 -0.697697 -0.459382 0.028143 0.173765 0.225347 0.284892 0.224555 0.220981 0.224178 0.225168 0.213956 0.269016 0.384259 0.380152 0.00000 -10.05009 -9.96088 -9.94147 -9.90291 -9.89805 -9.88127 -1.03195 -1.02387 -0.95113 -0.94361 -0.77293 -0.70601 -0.66209 -0.62071 -0.57368 -0.53795 -0.51413 -0.46442 -0.45395 -0.42733 -0.41832 -0.41417 -0.40417 -0.40010 -0.37996 -0.36113 -0.35556 -0.34815 -0.33003 -0.31167 -0.30283 -0.29299 -0.28727 -0.28187 -0.25904 -0.25129 -0.24010 -0.13249 -0.03743 0.02517 0.02595 0.03402 0.09153 0.10178 0.11549 0.12560 0.13245 0.13902 0.14828 0.16774 0.17932 0.18044 0.19017 0.19847 0.20770 0.22134 0.23743 0.24207 0.25489 0.26465 0.27115 0.27801 0.28862 0.30996 0.33001 0.34404 0.34953 0.36567 0.37637 0.38159 0.38990 0.41661 0.42258 0.43354 0.44552 0.48096 0.49680 0.52167 0.53884 0.56559 0.58345 0.61275 0.62618 0.64384 0.64932 0.67719 0.74091 0.75467 0.76764 0.77278 0.78465 0.80786 0.83761 0.87772 0.88964 0.90984 0.92634 0.96254 0.99414 1.03021 1.05532 1.06813 1.09066 1.11508 1.14239 1.15158 1.19515 1.26191 1.34872 1.42010 1.56621 1.59975 1.69926 1.72465 22.28948 22.44844 22.52860 22.55646 22.64959 22.66119 22.69599 41.44184 41.45365 41.52597 41.53430 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 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 -18.82505 -18.81913 -18.78318 -18.77665 -10.05375 -10.05009 -9.96088 -9.94147 -9.90291 -9.89805 -9.88127 -1.03195 -1.02387 -0.95113 -0.94361 -0.77293 -0.70601 -0.66209 -0.62071 -0.57368 -0.53795 -0.51413 -0.46442 -0.45395 -0.42733 -0.41832 -0.41417 -0.40417 -0.40010 -0.37996 -0.36113 -0.35556 -0.34815 -0.33003 -0.31167 -0.30283 -0.29299 -0.28727 -0.28187 -0.25904 -0.25129 -0.24010 -0.13249 -0.03743 0.02517 0.02595 0.03402 0.09153 0.10178 0.11549 0.12560 0.13245 0.13902 0.14828 0.16774 0.17932 0.18044 0.19017 0.19847 0.20770 0.22134 0.23743 0.24207 0.25489 0.26465 0.27115 0.27801 0.28862 0.30996 0.33001 0.34404 0.34953 0.36567 0.37637 0.38159 0.38990 0.41661 0.42258 0.43354 0.44552 0.48096 0.49680 0.52167 0.53884 0.56559 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1.24663 0.21683 0.42412 0.50127 1.13255 0.85915 0.97732 0.85662 1.29669 1.04653 1.02819 0.44582 0.23444 0.36468 1.17423 0.81418 0.72100 0.70481 0.96048 0.83856 0.88829 0.19761 0.04855 0.15273 1.17432 0.81428 0.72751 0.61518 0.92829 0.84290 0.87179 0.19398 0.05725 0.14562 1.17450 0.81387 0.76650 0.42786 0.89473 0.89054 0.75913 -0.08271 -0.11097 0.12113 1.17426 0.81438 0.72592 0.68471 0.92056 0.87244 0.90956 0.22720 0.14832 0.20869 1.17438 0.81398 0.75392 0.60008 0.89160 0.93082 0.78987 0.02741 0.17152 0.21923 1.17465 0.81385 0.80850 0.24564 0.90696 0.79365 0.73547 0.15073 0.10205 0.16413 1.17465 0.81392 0.80639 0.25349 0.86903 0.83009 0.73843 0.12327 0.07632 0.15923 0.50854 0.26114 0.50722 0.24154 0.51385 0.26768 0.51351 0.26373 0.51028 0.26840 0.51083 0.26785 0.51051 0.27490 0.50460 0.19971 0.47078 0.13984 0.47293 0.14584 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 C C C C C C C H H H H H H H H H H -0.428985 -0.226455 -0.423430 -0.241987 -0.500429 -0.371129 0.345406 -0.686048 -0.372815 0.104364 0.155184 0.230322 0.251243 0.218468 0.222767 0.221320 0.221320 0.214586 0.295689 0.389381 0.381228 0.00000 2.40855416e-01 -4.74483109e-01 -3.24595502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6122 -1.2060 -0.8250 1.5843 -62.8157 -62.1444 -64.8214 1.8745 1.2892 0.3671 0.4448 1.1161 -1.5609 1.8745 1.2892 0.3671 86.7138 -50.6345 10.5879 -27.1538 -27.7400 -12.5232 3.7601 -10.1988 -2.2389 -9.9787 -1161.3391 -1164.7071 -159.2242 46.7572 30.5667 121.2623 -61.9075 38.4386 -72.7035 -402.3457 -243.2168 -226.0539 -12.7412 36.5951 22.1261 0 -572.9542244 5.188E-9 7.837E-6 0.330703,0.8298096,-1.1605126,1.3936696,0.9585037,0.2729355 C01 [X(C7H10O4)] 0.2408554 -0.4744831 -0.3245955 @ 0.000010237 -0.000014970 -0.000005813 0.000007040 0.000002681 -0.000003686 0.000006160 -0.000006931 0.000003309 -0.000001176 0.000016378 -0.000002261 -0.000004483 0.000005565 0.000009951 0.000012618 -0.000007661 0.000009821 0.000008180 -0.000015197 0.000012047 -0.000003752 0.000001864 -0.000002040 -0.000015177 -0.000001312 0.000001759 -0.000013300 0.000028055 -0.000001582 -0.000008755 -0.000011060 0.000012186 -0.000003307 0.000004014 -0.000011269 -0.000000499 0.000000265 -0.000003101 -0.000002940 0.000001970 -0.000013019 0.000004363 -0.000005563 -0.000001770 0.000002771 0.000001326 -0.000001288 0.000005148 0.000000479 -0.000002968 -0.000001056 0.000000020 -0.000003850 0.000002018 0.000001031 -0.000001262 -0.000005424 0.000000846 -0.000003534 0.000001333 -0.000001803 0.000008366 148.0725 AuxInfo=1/0/N:8,6,5,9,7,11,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CCC3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s7;s3s4s9;s5;s5;s6;s6;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230409 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:8,6,5,9,7,11,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CCC3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s7;s3s4s9;s5;s5;s6;s6;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18415.inp" -scrdir="/scratch/" chk=000230409-Freq.chk nprocshared=4 mem=3GB #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 000230409 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000105 0.000038 0.087076 0.037190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.0490818852 130 304 130 42 42 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 0 148.0725 AuxInfo=1/0/N:8,6,5,9,7,11,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CCC3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s7;s3s4s9;s5;s5;s6;s6;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319403 0.000000 4.744276 5.995572 0.000000 5.146205 5.448370 2.324841 0.000000 3.791422 2.876963 4.486470 3.014996 0.000000 4.541299 3.495779 5.142606 3.521192 1.561215 0.000000 2.434781 2.444204 3.672137 3.055886 1.511146 2.544397 0.000000 5.971731 4.577427 6.307702 4.323879 2.562193 1.542236 3.906667 0.000000 2.722602 3.638711 2.358832 2.470858 2.575755 3.439854 1.372495 4.813830 0.000000 1.401881 1.254429 4.805486 4.545314 2.544021 3.348376 1.503096 4.682623 2.470311 0.000000 4.191568 4.958471 1.407400 1.257382 3.113728 3.804616 2.526139 4.938873 1.478291 3.875073 0.000000 3.982097 2.498599 5.427024 4.013397 1.104913 2.174887 2.143652 2.775117 3.394010 2.615621 4.090581 0.000000 4.555662 3.885403 4.169208 2.351323 1.102176 2.174665 2.154159 2.775826 2.759456 3.436547 2.786999 1.802773 0.000000 4.222304 3.002971 5.718646 4.414233 2.192180 1.107013 2.773423 2.182839 3.795114 3.076958 4.464496 2.515491 3.088209 0.000000 4.760708 4.215189 4.552583 2.997084 2.185029 1.106276 2.777622 2.182609 3.242736 3.790854 3.321008 3.084070 2.506391 1.785837 0.000000 6.509625 5.293009 6.113106 3.919570 2.822820 2.195022 4.227552 1.105617 4.944242 5.247825 4.768889 3.147387 2.583022 3.106609 2.536186 0.000000 6.647758 5.278506 6.959452 5.023298 3.529463 2.195431 4.730471 1.105217 5.568276 5.422757 5.652637 3.787850 3.791823 2.525702 2.534089 1.787632 0.000000 6.123785 4.382876 7.023433 5.083202 2.819533 2.197203 4.219741 1.106040 5.319893 4.752916 5.623068 2.577352 3.140051 2.547174 3.107995 1.789290 1.787210 0.000000 2.308534 3.909878 2.445804 3.370520 3.549925 4.360913 2.137709 5.805417 1.093286 2.655926 2.184261 4.248961 3.826958 4.529909 4.138543 6.007061 6.510219 6.280952 0.000000 0.994596 2.384894 5.717640 6.116836 4.504325 5.178572 3.286658 6.548942 3.712569 1.964734 5.184525 4.512993 5.351404 4.697497 5.499656 7.182099 7.183470 6.584948 3.273188 0.000000 5.720969 6.849523 0.995607 2.389115 5.050004 5.614030 4.456451 6.623097 3.226249 5.696125 1.970278 6.022026 4.560630 6.302089 4.937098 6.283380 7.232797 7.403231 3.433076 6.700211 0.000000 C7H10O4 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 0 148.0725 AuxInfo=1/0/N:8,6,5,9,7,11,10,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.1,11.1/rA:21OO1OO1CCC3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s7;s3s4s9;s5;s5;s6;s6;s8;s8;s8;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0716986 0.8568498 0.4982824 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= 3741 NPrTT= 19176 LenC2= 3506 LenP2D= 12297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.631792522895 -572.722503491721 -0.090710968826 -572.742049700873 -0.019546209152 -572.318964655683 0.423085045190 -572.928367422493 -0.609402766810 -572.952324628967 -0.023957206474 -572.954054361302 -0.001729732335 -572.954207075557 -0.000152714255 -572.954234911666 -0.000027836109 -572.954239711412 -0.000004799746 -572.954211505493 0.000028205919 -572.954211536931 -0.000000031438 -572.954211573780 -0.000000036850 -572.954211625139 -0.000000051358 -572.954211629007 -0.000000003868 -572.954211629305 -0.000000000298 -572.954211629364 -0.000000000059 -572.954211629379 -0.000000000016 -572.954211629 18 5.703249425186e+02 -2.552156022216e+03 8.038277861828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 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= 5.60D-15 1.52D-09 XBig12= 3.27D+02 1.40D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 1.59D+02 2.75D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 4.96D-01 6.93D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 3.88D-04 2.33D-03. 39 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 4.35D-08 2.01D-05. 7 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 3.38D-12 1.32D-07. 1 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 6.05D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.292 -1.359 99.220 -5.001 -4.423 55.065 262.218 0.214 167.963 -22.397 -15.177 88.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.900S Thu Jan 4 11:43:40 2018 -18.82504 -18.81913 -18.78317 -18.77665 -10.05375 -10.05009 -9.96089 -9.94147 -9.90291 -9.89806 -9.88127 -1.03195 -1.02387 -0.95113 -0.94361 -0.77293 -0.70602 -0.66209 -0.62071 -0.57368 -0.53795 -0.51413 -0.46442 -0.45396 -0.42733 -0.41832 -0.41417 -0.40418 -0.40011 -0.37996 -0.36113 -0.35556 -0.34816 -0.33003 -0.31168 -0.30284 -0.29299 -0.28727 -0.28187 -0.25904 -0.25129 -0.24010 -0.13248 -0.03743 0.02517 0.02595 0.03402 0.09152 0.10179 0.11549 0.12560 0.13245 0.13902 0.14828 0.16774 0.17932 0.18043 0.19016 0.19846 0.20770 0.22133 0.23743 0.24206 0.25487 0.26463 0.27114 0.27799 0.28858 0.30993 0.32999 0.34402 0.34954 0.36564 0.37637 0.38160 0.38988 0.41662 0.42258 0.43354 0.44555 0.48097 0.49680 0.52169 0.53883 0.56559 0.58346 0.61275 0.62618 0.64383 0.64932 0.67717 0.74090 0.75467 0.76763 0.77276 0.78464 0.80786 0.83762 0.87772 0.88964 0.90985 0.92633 0.96254 0.99414 1.03021 1.05532 1.06812 1.09065 1.11508 1.14236 1.15157 1.19513 1.26190 1.34871 1.42011 1.56621 1.59975 1.69926 1.72466 22.28948 22.44844 22.52859 22.55646 22.64958 22.66119 22.69598 41.44184 41.45366 41.52597 41.53430 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 C C C C C C C H H H H H H H H H H -0.428977 -0.226460 -0.423408 -0.241990 -0.500388 -0.371210 0.345459 -0.685994 -0.372864 0.104370 0.155168 0.230329 0.251173 0.218475 0.222775 0.221310 0.221316 0.214588 0.295722 0.389378 0.381227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.039599 -0.226460 -0.042182 -0.241990 -0.018886 0.070040 0.345459 -0.028779 -0.077141 0.104370 0.155168 0.00000 -3.92365879e-01 -4.19233521e-01 2.42251838e-01 1.26292180e+02 -1.35947335e+00 9.92198078e+01 -5.00121258e+00 -4.42332463e+00 5.50647563e+01 -11.6952 -5.5376 0.0003 0.0008 0.0010 2.3384 30.4883 46.9389 52.0835 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 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