Gaussian 09 GINC-KIMIK2034 CBGUSER 000272415 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:9,8,4,5,6,7,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:20OO1NCCCC3CCHHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s1;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10522.inp" -scrdir="/scratch/" chk=000272415.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 6 6 6 8 8 8 9 9 9 7 8 7 4 5 6 5 10 11 12 13 7 14 15 9 16 17 18 19 20 1.3736 1.4641 1.2082 1.4921 1.4928 1.4711 1.5156 1.0931 1.0958 1.0918 1.0936 1.5161 1.121 1.1209 1.5138 1.1044 1.1055 1.0966 1.0976 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 4 5 3 3 5 5 10 3 3 4 4 12 3 3 3 7 7 14 1 1 2 1 1 1 9 9 16 8 8 8 18 18 19 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 6 6 10 11 10 11 11 12 13 12 13 13 7 14 15 14 15 15 2 6 6 9 16 17 16 17 17 18 19 20 19 20 20 118.419 120.3357 119.9899 114.8997 121.2456 120.7129 119.3413 111.9196 121.5378 114.8551 119.5574 120.684 111.6733 118.7622 107.1252 107.1561 109.5043 108.0985 105.4041 122.3072 107.6889 130.0035 109.8508 108.4578 100.7122 112.717 113.3505 110.9982 111.4438 111.6291 111.2407 107.7054 107.3735 107.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 6 6 6 6 4 4 4 5 5 5 10 10 11 11 3 3 14 14 15 15 1 1 1 16 16 16 17 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 8 8 8 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 2 6 9 16 17 10 11 12 13 7 14 15 7 14 15 12 13 12 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 -2.6075 177.1769 -77.4103 46.1865 162.7772 137.9057 -1.8243 2.2476 -137.3792 34.7737 159.3612 -87.9321 -37.1514 87.4362 -159.8572 -146.0567 0.0612 0.2524 146.3703 157.6371 -22.6008 34.217 -146.0209 -80.1277 99.6345 -171.4004 -50.9208 68.8072 67.5311 -171.9893 -52.2613 -59.6165 60.8631 -179.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2813 LenP2D= 10024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00240523 0.00000278 0.00000000 0.00000199 0.00000000 0.00000000 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 A33 A34 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 2.63970 2.83253 2.36966 2.84060 2.83699 2.78235 2.88690 2.06940 2.07049 2.07253 2.06920 2.90786 2.08902 2.09360 2.89278 2.08647 2.08161 2.08976 2.08548 2.08418 2.04026 2.13606 2.13128 1.99888 2.07745 2.09536 2.02328 2.02583 2.07891 2.00364 2.02276 2.09962 2.01917 2.09461 1.88627 1.87989 1.87241 1.86667 1.85027 2.15204 1.90372 2.22742 1.93131 1.89235 1.80629 1.94500 1.95816 1.92505 1.91402 1.93624 1.93511 1.88794 1.88700 1.90225 -0.04357 3.09576 -1.50445 0.63362 2.67785 2.38496 -0.12274 0.13067 -2.37396 0.70866 2.86109 -1.43012 -0.58140 1.57103 -2.72018 -2.57635 -0.00492 0.00264 2.57406 2.90186 -0.24212 0.74276 -2.40123 -1.23612 1.90308 -3.05612 -0.97172 1.14454 1.12003 -3.07876 -0.96250 -1.04845 1.03595 -3.13097 -0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00006 -0.00003 0.00004 0.00001 -0.00002 0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00012 -0.00008 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 -0.00009 -0.00004 -0.00028 -0.00031 -0.00037 0.00005 0.00002 -0.00001 0.00009 -0.00001 0.00013 -0.00005 0.00001 -0.00010 0.00001 0.00003 0.00001 0.00003 0.00006 0.00017 0.00066 -0.00016 -0.00017 0.00011 -0.00030 -0.00012 0.00033 -0.00050 0.00054 -0.00045 0.00011 0.00021 0.00008 0.00019 0.00022 -0.00009 -0.00009 -0.00038 0.00002 -0.00015 0.00013 -0.00017 0.00002 0.00004 0.00008 -0.00008 0.00010 -0.00005 0.00003 0.00019 -0.00011 0.00001 -0.00009 -0.00007 0.00007 -0.00256 -0.00255 -0.00241 0.00066 0.00012 0.00128 0.00080 -0.00090 -0.00079 -0.00103 -0.00131 -0.00121 -0.00144 -0.00051 -0.00069 -0.00058 -0.00076 -0.00066 -0.00052 -0.00090 -0.00076 -0.00038 -0.00024 0.00068 0.00054 0.00058 0.00071 0.00057 0.00061 0.00058 0.00043 0.00047 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 0.00000 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 0.00000 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 0.00015 -0.00009 -0.00004 -0.00028 -0.00031 -0.00037 0.00005 0.00002 -0.00001 0.00009 -0.00001 0.00013 -0.00005 0.00001 -0.00010 0.00001 0.00003 0.00001 0.00003 0.00006 0.00017 0.00066 -0.00016 -0.00017 0.00011 -0.00030 -0.00012 0.00033 -0.00050 0.00054 -0.00045 0.00011 0.00021 0.00008 0.00019 0.00022 -0.00009 -0.00009 -0.00038 0.00002 -0.00015 0.00013 -0.00017 0.00002 0.00004 0.00008 -0.00008 0.00010 -0.00005 0.00003 0.00019 -0.00011 0.00001 -0.00009 -0.00007 0.00007 -0.00256 -0.00255 -0.00241 0.00066 0.00012 0.00128 0.00080 -0.00090 -0.00079 -0.00103 -0.00131 -0.00121 -0.00144 -0.00051 -0.00069 -0.00058 -0.00076 -0.00066 -0.00052 -0.00090 -0.00076 -0.00038 -0.00024 0.00068 0.00054 0.00058 0.00071 0.00057 0.00061 0.00058 0.00043 0.00047 2.63984 2.83244 2.36962 2.84032 2.83668 2.78198 2.88694 2.06942 2.07048 2.07262 2.06919 2.90799 2.08897 2.09361 2.89268 2.08648 2.08164 2.08977 2.08551 2.08423 2.04044 2.13672 2.13112 1.99871 2.07756 2.09506 2.02315 2.02616 2.07841 2.00417 2.02231 2.09973 2.01938 2.09469 1.88645 1.88011 1.87232 1.86658 1.84990 2.15206 1.90358 2.22755 1.93114 1.89238 1.80633 1.94508 1.95808 1.92516 1.91397 1.93627 1.93530 1.88783 1.88701 1.90217 -0.04363 3.09582 -1.50701 0.63107 2.67544 2.38562 -0.12262 0.13195 -2.37316 0.70776 2.86030 -1.43115 -0.58272 1.56983 -2.72163 -2.57686 -0.00561 0.00206 2.57330 2.90120 -0.24264 0.74186 -2.40199 -1.23650 1.90284 -3.05543 -0.97118 1.14512 1.12074 -3.07819 -0.96189 -1.04787 1.03638 -3.13050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000025 0.007019 0.002405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.409848e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 9 7 8 7 4 5 6 5 10 11 12 13 7 14 15 9 16 17 18 19 20 1.3969 1.4989 1.254 1.5032 1.5013 1.4724 1.5277 1.0951 1.0957 1.0967 1.095 1.5388 1.1055 1.1079 1.5308 1.1041 1.1015 1.1059 1.1036 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 4 5 3 3 5 5 10 3 3 4 4 12 3 3 3 7 7 14 1 1 2 1 1 1 9 9 16 8 8 8 18 18 19 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 6 6 10 11 10 11 11 12 13 12 13 13 7 14 15 14 15 15 2 6 6 9 16 17 16 17 17 18 19 20 19 20 20 116.8985 122.3874 122.1133 114.5274 119.0291 120.0552 115.9252 116.0714 119.1125 114.7999 115.8953 120.2995 115.6901 120.0124 108.0751 107.7099 107.2814 106.9523 106.0129 123.3028 109.0753 127.6217 110.6559 108.4237 103.4928 111.4405 112.1943 110.2974 109.665 110.9384 110.8737 108.1707 108.1169 108.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 6 6 6 6 4 4 4 5 5 5 10 10 11 11 3 3 14 14 15 15 1 1 1 16 16 16 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 8 8 8 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 2 6 9 16 17 10 11 12 13 7 14 15 7 14 15 12 13 12 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 -2.4962 177.3739 -86.1984 36.3039 153.4294 136.6481 -7.0324 7.4869 -136.0181 40.603 163.9285 -81.9401 -33.312 90.0136 -155.855 -147.6137 -0.282 0.151 147.4827 166.2645 -13.8725 42.557 -137.5801 -70.8245 109.0384 -175.1025 -55.6754 65.5774 64.1728 -176.4001 -55.1473 -60.0715 59.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|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 1.13235 0.85932 0.94808 0.88112 1.01329 1.22268 1.20699 0.16580 0.43433 0.38931 1.13243 0.85923 0.97118 0.83937 1.28076 1.05580 1.08180 0.42738 0.37920 0.19579 1.15973 0.83045 0.87186 0.77708 0.98001 0.95137 1.00021 0.17273 0.16985 0.17560 1.17427 0.81438 0.75002 0.59974 0.95586 0.87836 0.82082 0.21954 0.10745 0.10060 1.17427 0.81438 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AuxInfo=1/0/N:9,8,4,5,6,7,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:20OO1NCCCC3CCHHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s1;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.333922 0.000000 3.755090 3.065802 0.000000 4.533283 3.061394 1.503182 0.000000 4.395849 3.094666 1.501270 1.527680 0.000000 2.392487 2.509195 1.472359 2.607370 2.602255 0.000000 1.396867 1.253970 2.608090 3.178651 3.130924 1.538772 0.000000 1.498911 2.779018 5.053387 5.584814 5.454371 3.798838 2.468293 0.000000 2.491759 3.373838 5.747639 6.062602 6.289477 4.509246 3.240446 1.530791 0.000000 5.526233 4.120060 2.196689 1.095080 2.282265 3.447133 4.207047 6.618813 7.004730 0.000000 4.269373 2.465397 2.249092 1.095656 2.235586 2.841043 2.904677 5.099118 5.394324 1.858573 0.000000 4.030709 2.532741 2.249172 2.236088 1.096738 2.835927 2.820901 4.865289 5.802719 3.159082 2.485678 0.000000 5.332129 4.161347 2.198138 2.284879 1.094975 3.442764 4.145191 6.428232 7.339994 2.628576 3.159915 1.855530 0.000000 2.490698 3.252599 2.097588 3.485170 3.090607 1.105460 2.144879 3.956596 4.893558 4.266964 3.864099 3.275377 3.710121 0.000000 2.705811 3.114298 2.094676 3.030718 3.461020 1.107885 2.142282 4.089272 4.475595 3.663055 3.173437 3.825397 4.271460 1.767807 0.000000 2.124117 2.449178 5.101222 5.452407 5.192245 4.065974 2.587542 1.104113 2.190439 6.526196 4.909453 4.427634 6.148872 4.298468 4.568345 0.000000 2.056845 3.760185 5.746045 6.455712 6.174958 4.424198 3.284516 1.101541 2.197875 7.491413 6.073463 5.579805 7.072070 4.321643 4.717534 1.810044 0.000000 3.446029 4.181959 6.770597 7.016975 7.196403 5.562179 4.217072 2.169235 1.105854 7.974024 6.286933 6.609583 8.243286 5.910415 5.577049 2.555030 2.538268 0.000000 2.724140 4.053477 5.962127 6.414266 6.732860 4.625984 3.636254 2.183728 1.103589 7.284976 5.831512 6.390668 7.763657 4.932690 4.362423 3.107421 2.551969 1.789410 0.000000 2.801559 2.920531 5.393973 5.458852 5.885883 4.333442 3.064877 2.182390 1.102898 6.347056 4.665496 5.445944 6.971720 4.949593 4.259513 2.514812 3.111136 1.788243 1.796236 0.000000 4.3376991 0.7780626 0.7402435 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2802 LenP2D= 9947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.618754666426 -439.680353464639 -0.061598798213 -439.724606650506 -0.044253185868 -439.449723323218 0.274883327288 -439.784132196331 -0.334408873112 -439.809571245239 -0.025439048909 -439.810039024886 -0.000467779647 -439.810064454220 -0.000025429334 -439.810068029836 -0.000003575616 -439.810026713549 0.000041316287 -439.810026792726 -0.000000079177 -439.810026808055 -0.000000015329 -439.810026847697 -0.000000039642 -439.810026856225 -0.000000008528 -439.810026856376 -0.000000000151 -439.810026856396 -0.000000000020 -439.810026856386 0.000000000011 -439.810026856 17 4.381739455928e+02 -1.954136859819e+03 6.129206973492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21045922. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.28996610e-01 -1.97270306e-01 -2.81425901e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000862867 -0.002112149 0.021752970 0.009217940 0.002137749 -0.069749095 -0.002814253 0.001955494 0.004341521 0.006302076 0.010559417 -0.010465119 0.008321593 -0.007869964 -0.000444016 0.008321035 0.005774267 0.017837624 -0.004735432 -0.002195273 0.055525347 -0.005104507 -0.008280691 0.004141993 -0.003429411 0.007839407 -0.006799510 0.004476919 -0.001192149 0.002457697 -0.002888542 -0.005225151 0.002417092 -0.007064544 0.001526887 -0.002896373 0.002910773 0.002092017 0.000935645 -0.001926350 0.005138061 -0.009339109 0.000378120 -0.006690134 -0.003211978 -0.002723920 -0.000267540 -0.001272140 -0.003874413 -0.000471180 -0.006561337 -0.004946213 -0.002694148 -0.001957765 -0.001257305 0.000581874 0.005146050 0.001699301 -0.000606794 -0.001859496 0.069749095 0.012956238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.818022345216 -439.818022468239 -0.000000123023 -439.817986482102 0.000035986137 -439.817986458164 0.000000023938 -439.817986557080 -0.000000098916 -439.817986563413 -0.000000006333 -439.817986578753 -0.000000015341 -439.817986578828 -0.000000000074 -439.817986578832 -0.000000000004 -439.817986578831 0.000000000001 -439.817986579 10 4.377784387450e+02 -1.938221474114e+03 6.052577701696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21044292. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -18.808522 -18.768078 -14.001070 -10.032694 -9.960763 -9.942417 -9.917604 -9.916206 -9.898737 -1.010834 -0.935159 -0.875603 -0.719321 -0.687333 -0.603295 -0.549688 -0.547383 -0.497906 -0.459760 -0.443929 -0.433492 -0.415686 -0.410101 -0.388696 -0.380531 -0.355467 -0.343859 -0.330637 -0.321918 -0.299014 -0.284858 -0.277956 -0.260895 -0.241164 -0.179653 -0.051829 0.043504 0.068216 0.075024 0.091356 0.099709 0.108742 0.117838 0.122562 0.142342 0.151803 0.155267 0.165826 0.180380 0.185223 0.193756 0.200526 0.212771 0.222973 0.247087 0.251735 0.264262 0.266342 0.275544 0.284731 0.289506 0.299492 0.325609 0.334521 0.339343 0.367187 0.374857 0.397470 0.401770 0.434977 0.455978 0.481461 0.484098 0.518827 0.561050 0.606987 0.649777 0.679049 0.740766 0.796223 0.810274 0.821668 0.843185 0.862409 0.892275 0.913112 0.920898 0.930709 1.005166 1.040485 1.068913 1.075753 1.082997 1.113558 1.121381 1.158147 1.204483 1.235306 1.268923 1.278252 1.435892 1.662824 1.717705 22.362418 22.459844 22.482523 22.596930 22.601432 22.607758 31.486807 41.497321 41.541031 29.115862 29.116977 22.049014 15.957603 15.959762 15.956826 15.957839 15.957639 15.956922 2.485409 2.801661 1.776372 1.543181 1.559024 1.662521 1.606088 1.376337 1.678938 1.321281 1.144969 1.388898 1.751719 1.271911 1.289469 1.536677 1.347051 1.423138 1.372767 1.169957 1.848629 1.424274 1.554946 2.317221 2.353759 1.854577 2.256587 2.216893 1.481605 1.588381 1.273043 1.168631 1.229091 1.335212 1.421874 1.756715 0.882002 1.166906 1.222038 1.197693 1.433611 1.397848 1.759085 1.236610 1.052947 1.382310 1.369132 1.399680 1.471461 1.541480 1.459442 1.284771 1.737068 2.313145 1.422480 1.531927 2.290246 2.445503 2.729935 2.382687 2.044849 1.566753 1.932745 2.139802 2.498097 2.404175 2.116244 2.463273 2.467982 2.475627 2.700656 2.592979 2.561527 2.559367 2.779845 2.707185 2.945376 2.915636 2.892477 2.790840 2.830569 2.631195 2.605219 2.574035 2.589252 2.714817 2.836048 2.543948 2.794236 2.827229 3.121548 3.738957 5.002977 5.329262 57.407846 57.406980 57.407178 57.384274 57.384230 57.380422 80.073127 105.850106 105.841341 4.377784387450D+02 PT1412.700S 2018-03-14T15:44:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.253268 -0.222949 -0.088887 -0.421044 -0.423401 -0.527881 0.250574 -0.265462 -0.683076 0.227974 0.264728 0.236174 0.233105 0.261621 0.253780 0.226502 0.222296 0.224319 0.230074 0.254819 0.00000 -9.94242 -9.91760 -9.91621 -9.89874 -1.01083 -0.93516 -0.87560 -0.71932 -0.68733 -0.60329 -0.54969 -0.54738 -0.49791 -0.45976 -0.44393 -0.43349 -0.41569 -0.41010 -0.38870 -0.38053 -0.35547 -0.34386 -0.33064 -0.32192 -0.29901 -0.28486 -0.27796 -0.26089 -0.24116 -0.17965 -0.05183 0.04350 0.06822 0.07502 0.09136 0.09971 0.10874 0.11784 0.12256 0.14234 0.15180 0.15527 0.16583 0.18038 0.18522 0.19376 0.20053 0.21277 0.22297 0.24709 0.25174 0.26426 0.26634 0.27554 0.28473 0.28951 0.29949 0.32561 0.33452 0.33934 0.36719 0.37486 0.39747 0.40177 0.43498 0.45598 0.48146 0.48410 0.51883 0.56105 0.60699 0.64978 0.67905 0.74077 0.79622 0.81027 0.82167 0.84318 0.86241 0.89228 0.91311 0.92090 0.93071 1.00517 1.04048 1.06891 1.07575 1.08300 1.11356 1.12138 1.15815 1.20448 1.23531 1.26892 1.27825 1.43589 1.66282 1.71770 22.36242 22.45984 22.48252 22.59693 22.60143 22.60776 31.48681 41.49732 41.54103 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 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 -18.80852 -18.76808 -14.00107 -10.03269 -9.96076 -9.94242 -9.91760 -9.91621 -9.89874 -1.01083 -0.93516 -0.87560 -0.71932 -0.68733 -0.60329 -0.54969 -0.54738 -0.49791 -0.45976 -0.44393 -0.43349 -0.41569 -0.41010 -0.38870 -0.38053 -0.35547 -0.34386 -0.33064 -0.32192 -0.29901 -0.28486 -0.27796 -0.26089 -0.24116 -0.17965 -0.05183 0.04350 0.06822 0.07502 0.09136 0.09971 0.10874 0.11784 0.12256 0.14234 0.15180 0.15527 0.16583 0.18038 0.18522 0.19376 0.20053 0.21277 0.22297 0.24709 0.25174 0.26426 0.26634 0.27554 0.28473 0.28951 0.29949 0.32561 0.33452 0.33934 0.36719 0.37486 0.39747 0.40177 0.43498 0.45598 0.48146 0.48410 0.51883 0.56105 0.60699 0.64978 0.67905 0.74077 0.79622 0.81027 0.82167 0.84318 0.86241 0.89228 0.91311 0.92090 0.93071 1.00517 1.04048 1.06891 1.07575 1.08300 1.11356 1.12138 1.15815 1.20448 1.23531 1.26892 1.27825 1.43589 1.66282 1.71770 22.36242 22.45984 22.48252 22.59693 22.60143 22.60776 31.48681 41.49732 41.54103 0.58055 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09085 0.08885 -0.00104 0.00516 0.02592 0.01087 -0.02068 0.00252 0.03430 -0.01042 -0.00127 0.01539 0.01201 0.00261 0.01215 0.01752 0.01755 0.00626 -0.00972 0.00318 -0.03003 0.00820 0.00378 0.00166 -0.00137 0.00960 0.00074 0.05748 -0.00367 -0.01593 -0.00819 -0.01245 0.00093 0.00502 -0.00130 -0.01346 0.00917 -0.00329 -0.01325 -0.01320 -0.00460 -0.00224 -0.01061 -0.01212 -0.00016 -0.01119 0.00915 0.00431 0.00009 -0.00785 0.01092 0.00514 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-0.09075 0.08047 0.13492 0.34512 0.30416 -0.45205 0.14791 0.50331 0.71862 -0.16358 -0.19872 -0.09439 -0.17422 -0.08603 0.25844 -0.30911 0.46154 0.07749 -0.87557 0.48867 -0.20375 0.46576 -0.57354 -0.38048 0.57200 1.02453 1.46321 -0.41974 -0.40849 -1.31694 -1.13012 0.02743 0.00157 -0.24607 -0.36319 -0.29453 0.50072 -0.08898 -0.02454 -0.03546 -0.08009 -0.01972 -0.00471 -0.14683 0.00187 0.02671 0.02809 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|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 1.13242 0.85927 0.95152 0.89840 0.99056 1.23094 1.18920 0.16877 0.45121 0.39222 1.13253 0.85917 0.97397 0.86360 1.28557 1.04202 1.05161 0.44581 0.38734 0.21834 1.15971 0.83050 0.86792 0.77882 0.97352 0.95066 1.00666 0.16703 0.17735 0.18429 1.17431 0.81437 0.75074 0.60240 0.94744 0.87679 0.81704 0.22398 0.10656 0.10478 1.17430 0.81438 0.75025 0.60263 0.94236 0.85494 0.84516 0.21963 0.08680 0.13206 1.17430 0.81417 0.73701 0.65648 0.79208 0.95817 0.90397 0.10495 0.22683 0.14693 1.17473 0.81397 0.81427 0.25569 0.82736 0.72138 0.86499 0.05445 0.16402 0.05293 1.17445 0.81421 0.75128 0.60643 0.75992 0.91413 0.89815 0.07819 0.12104 0.14696 1.17423 0.81441 0.72809 0.67341 0.91217 0.88110 0.92513 0.19459 0.14718 0.21088 0.51557 0.25226 0.50954 0.23362 0.51072 0.24298 0.51540 0.25051 0.50694 0.22848 0.50619 0.23632 0.51028 0.25513 0.51586 0.25838 0.50688 0.27402 0.50850 0.26259 0.50860 0.24477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.264517 -0.259952 -0.096476 -0.418414 -0.422507 -0.514885 0.256215 -0.264747 -0.661199 0.232169 0.256835 0.246306 0.234090 0.264580 0.257498 0.234594 0.225763 0.219103 0.228912 0.246633 0.00000 -8.61201384e-01 -9.64658637e-02 -2.43304206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1890 -0.2452 -0.0618 2.2035 -48.4146 -52.0786 -59.0435 -0.3423 -1.4934 -1.1477 4.7643 1.1003 -5.8646 -0.3423 -1.4934 -1.1477 -26.0091 -34.2276 7.3242 0.1351 -19.5384 -13.5443 -4.6069 -11.7968 0.3567 -4.4182 -1582.8908 -196.0394 -253.6068 -27.6903 -39.1225 -28.8197 4.9991 -24.5455 -1.5159 -304.4194 -348.0324 -70.8728 -13.7727 -15.2330 -13.6383 0 -439.8179866 3.505E-9 3.137E-5 3.5421316,0.8180384,-4.36017,-0.2545207,-1.1102723,-0.8532788 C01 [X(C6H11N1O2)] -0.8612014 -0.0964659 -0.0243304 @ 0.000072980 0.000007725 0.000040721 0.000064883 -0.000006078 0.000033514 0.000003066 0.000033736 0.000008472 -0.000025398 -0.000036454 0.000014304 -0.000023098 0.000005971 0.000011341 -0.000018661 -0.000050281 -0.000001689 -0.000095856 -0.000010994 -0.000094375 -0.000002454 0.000025469 0.000036679 -0.000016836 -0.000061635 -0.000001957 0.000015469 0.000011292 0.000001441 -0.000012366 -0.000004026 -0.000003589 -0.000012583 -0.000016942 -0.000014870 0.000027013 0.000012175 0.000012488 -0.000003265 0.000066515 -0.000026262 0.000013106 -0.000039417 0.000033370 0.000009889 -0.000014514 -0.000002241 0.000020568 0.000005468 -0.000007558 -0.000017934 0.000015326 -0.000025032 -0.000011577 0.000027067 0.000016112 0.000013054 0.000029597 -0.000030871 118.0697 AuxInfo=1/0/N:9,8,4,5,6,7,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:20OO1NCCCC3CCHHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s1;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000272415 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,8,4,5,6,7,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:20OO1NCCCC3CCHHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s1;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23847.inp" -scrdir="/scratch/" chk=000272415-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 000272415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000086 0.000035 0.087674 0.038573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.366088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 455.3672934626 112 260 112 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,8,4,5,6,7,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:20OO1NCCCC3CCHHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s1;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.333922 0.000000 3.755090 3.065802 0.000000 4.533282 3.061394 1.503182 0.000000 4.395849 3.094667 1.501270 1.527680 0.000000 2.392486 2.509195 1.472358 2.607370 2.602255 0.000000 1.396867 1.253970 2.608090 3.178651 3.130924 1.538772 0.000000 1.498911 2.779018 5.053387 5.584814 5.454371 3.798838 2.468293 0.000000 2.491759 3.373838 5.747639 6.062602 6.289478 4.509246 3.240447 1.530791 0.000000 5.526233 4.120060 2.196690 1.095081 2.282265 3.447133 4.207046 6.618813 7.004730 0.000000 4.269373 2.465397 2.249093 1.095656 2.235586 2.841043 2.904677 5.099119 5.394324 1.858572 0.000000 4.030709 2.532740 2.249173 2.236087 1.096739 2.835927 2.820901 4.865288 5.802719 3.159083 2.485677 0.000000 5.332130 4.161348 2.198138 2.284879 1.094976 3.442765 4.145191 6.428233 7.339995 2.628576 3.159914 1.855531 0.000000 2.490697 3.252599 2.097587 3.485170 3.090607 1.105460 2.144879 3.956595 4.893557 4.266964 3.864099 3.275377 3.710121 0.000000 2.705811 3.114298 2.094675 3.030718 3.461019 1.107884 2.142282 4.089272 4.475595 3.663055 3.173437 3.825397 4.271460 1.767806 0.000000 2.124117 2.449178 5.101222 5.452407 5.192245 4.065973 2.587542 1.104113 2.190438 6.526196 4.909453 4.427633 6.148872 4.298467 4.568344 0.000000 2.056846 3.760185 5.746045 6.455712 6.174959 4.424198 3.284517 1.101541 2.197874 7.491413 6.073464 5.579805 7.072070 4.321643 4.717534 1.810044 0.000000 3.446028 4.181959 6.770596 7.016974 7.196402 5.562179 4.217071 2.169234 1.105853 7.974024 6.286933 6.609582 8.243286 5.910414 5.577048 2.555029 2.538267 0.000000 2.724139 4.053477 5.962127 6.414266 6.732860 4.625983 3.636254 2.183728 1.103589 7.284975 5.831512 6.390667 7.763657 4.932690 4.362423 3.107421 2.551969 1.789410 0.000000 2.801559 2.920531 5.393973 5.458852 5.885883 4.333442 3.064877 2.182390 1.102898 6.347056 4.665497 5.445943 6.971720 4.949592 4.259513 2.514812 3.111136 1.788242 1.796236 0.000000 C6H11NO2 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 0 118.0697 AuxInfo=1/0/N:9,8,4,5,6,7,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:20OO1NCCCC3CCHHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s1;s8;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 4.3377001 0.7780626 0.7402435 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= 2926 NPrTT= 14757 LenC2= 2802 LenP2D= 9947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.624377518738 -439.680402323618 -0.056024804880 -439.705861507369 -0.025459183751 -439.483069971373 0.222791535996 -439.802298694746 -0.319228723373 -439.817217705060 -0.014919010314 -439.817936774452 -0.000719069392 -439.817972472937 -0.000035698485 -439.817980342289 -0.000007869352 -439.817982383695 -0.000002041405 -439.817982393746 -0.000000010051 -439.817982462729 -0.000000068983 -439.817982471275 -0.000000008546 -439.817982475884 -0.000000004609 -439.817982476173 -0.000000000289 -439.817982476173 0.000000000000 -439.817982476171 0.000000000002 -439.817982476 17 4.377784739781e+02 -1.938221656575e+03 6.052579066578e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21044480. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21040079. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 8.61D+01 3.74D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 3.86D+01 1.28D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.17D-01 4.60D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 5.31D-05 1.02D-03. 31 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 2.85D-09 5.97D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 9.48D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.900 -4.431 68.970 -0.445 0.085 64.659 132.177 -14.750 136.146 -1.513 -4.009 103.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT408.500S 2018-03-14T15:46:26.000+01:00 -18.80852 -18.76808 -14.00106 -10.03269 -9.96076 -9.94241 -9.91760 -9.91620 -9.89873 -1.01083 -0.93516 -0.87560 -0.71932 -0.68733 -0.60329 -0.54969 -0.54738 -0.49790 -0.45976 -0.44393 -0.43349 -0.41569 -0.41010 -0.38869 -0.38053 -0.35547 -0.34386 -0.33063 -0.32192 -0.29901 -0.28485 -0.27795 -0.26089 -0.24116 -0.17965 -0.05183 0.04350 0.06822 0.07504 0.09137 0.09970 0.10875 0.11784 0.12256 0.14234 0.15182 0.15527 0.16583 0.18038 0.18522 0.19376 0.20054 0.21278 0.22298 0.24710 0.25174 0.26427 0.26635 0.27555 0.28475 0.28952 0.29949 0.32561 0.33453 0.33935 0.36719 0.37487 0.39749 0.40178 0.43499 0.45601 0.48145 0.48410 0.51883 0.56105 0.60699 0.64976 0.67906 0.74075 0.79622 0.81027 0.82167 0.84321 0.86241 0.89228 0.91312 0.92090 0.93072 1.00517 1.04048 1.06892 1.07576 1.08300 1.11356 1.12138 1.15815 1.20448 1.23531 1.26892 1.27826 1.43589 1.66284 1.71772 22.36242 22.45985 22.48253 22.59693 22.60143 22.60776 31.48681 41.49732 41.54103 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 O O N C C C C C C H H H H H H H H H H H -0.264535 -0.259986 -0.096505 -0.418406 -0.422470 -0.514897 0.256298 -0.264784 -0.661156 0.232160 0.256835 0.246292 0.234094 0.264574 0.257499 0.234601 0.225767 0.219091 0.228898 0.246628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.264535 -0.259986 -0.096505 0.070589 0.057917 0.007176 0.256298 0.195584 0.033461 0.00000 -8.64976729e-01 4.43750430e-03 5.70302299e-02 9.79003761e+01 -4.43065793e+00 6.89702398e+01 -4.45036807e-01 8.49474495e-02 6.46593963e+01 -11.4112 -10.0796 -0.0007 -0.0004 0.0004 6.5956 16.8755 56.6542 91.3342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.8714 56.5348 91.3239 132.0073 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