Gaussian 09 GINC-KIMIK2080 CBGUSER 000145513 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.1454 0 1 AuxInfo=1/0/N:7,8,10,11,5,6,9,4,3,2,1/E:(1,2)/CRV:4.2,7.3,8.2,9.1,11.1/rA:22S1OO1N2CCCCC3CC2HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s2s3s6;s2;s1s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16877.inp" -scrdir="/scratch/" chk=000145513.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 9 10 9 6 11 6 7 8 12 9 13 14 15 16 17 18 19 20 21 22 1.5927 1.3664 1.431 1.2242 1.4679 1.1732 1.5399 1.5324 1.5316 1.098 1.5166 1.1017 1.0949 1.0945 1.0956 1.0956 1.0951 1.0949 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 6 6 6 6 7 7 8 4 4 4 5 5 9 5 5 5 14 14 15 5 5 5 17 17 18 2 2 3 2 2 2 20 20 21 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 11 7 8 12 8 12 12 5 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 6 6 20 21 22 21 22 22 115.542 114.7226 113.1368 110.9743 108.2735 109.9127 107.0607 107.2195 110.5832 107.096 111.5606 112.6177 108.8159 106.1098 111.6647 111.3524 110.487 108.1671 107.6637 107.3254 110.4575 110.8809 111.9229 107.5819 107.5368 108.2944 125.5637 109.4415 124.9908 110.2567 110.2291 108.1118 110.7327 108.7246 108.7179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 1 1 11 11 4 4 18 18 -1 -2 180.7919 estimate D2E/DX2|estimate D2E/DX2 179.0156 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 9 9 9 11 11 11 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 4 4 5 5 13 13 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 6 20 21 22 5 9 13 4 9 13 4 9 13 4 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 0.0068 -179.29 61.2011 -61.3567 179.9341 121.4598 -115.4951 0.206 61.1482 -58.6298 -175.9864 -62.9397 177.2823 59.9257 179.6435 59.8654 -57.4912 -61.6817 59.3497 178.5195 62.9846 -175.9839 -56.8142 179.1217 -59.8469 59.3229 -173.2603 -54.0922 66.951 60.8352 -179.9968 -58.9535 -55.2019 63.9661 -174.9906 175.3049 -3.9968 -62.9188 117.7794 56.0288 -123.2729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4004 LenP2D= 13711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.58D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00321 0.00340 0.00378 0.00541 0.01280 0.02133 0.03393 0.03797 0.04485 0.04779 0.05064 0.05381 0.05414 0.05459 0.05602 0.05604 0.06370 0.07650 0.10131 0.10733 0.10913 0.14990 0.15939 0.16000 0.16005 0.16010 0.16017 0.16027 0.16053 0.16121 0.16814 0.17130 0.18130 0.20284 0.23033 0.23890 0.25330 0.26683 0.28182 0.29271 0.29446 0.31600 0.32529 0.33838 0.34136 0.34183 0.34212 0.34251 0.34278 0.34299 0.34333 0.34417 0.34449 0.34853 0.46609 0.51028 0.56435 0.94455 1.02620 RFO step: Lambda=-2.17888793D-05. 1 0.00856976 0.00064178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002284 0.000375 0.001258 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887786e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 9 10 9 6 11 6 7 8 12 9 13 14 15 16 17 18 19 20 21 22 1.6331 1.3919 1.4805 1.2453 1.4194 1.2032 1.5749 1.5441 1.5452 1.1075 1.5466 1.1094 1.105 1.105 1.1047 1.1047 1.106 1.105 1.1028 1.103 1.0988 -DE/DX = -0.0001|-DE/DX = 0.0016|-DE/DX = 0.002|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0023|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 6 6 6 6 7 7 8 4 4 4 5 5 9 5 5 5 14 14 15 5 5 5 17 17 18 2 2 3 2 2 2 20 20 21 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 11 7 8 12 8 12 12 5 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 6 6 20 21 22 21 22 22 115.9771 179.9945 111.9688 110.0831 104.881 111.6171 109.2458 108.7807 112.4561 110.4857 109.3356 110.5744 107.0528 106.7065 111.0101 112.2156 109.9411 107.7302 107.8668 107.92 110.0862 111.7014 111.1512 107.8498 107.7611 108.1446 124.3126 108.5777 127.1042 110.1713 110.3669 104.9495 109.2171 111.0367 111.0468 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003 A36 1 11 4 18 -1 179.3653 -DE/DX|=|0.0002 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 10 10 9 9 9 11 11 11 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 4 4 5 5 13 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 6 20 21 22 5 9 13 4 9 13 4 9 13 4 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 -0.541 178.6542 60.5403 -60.1512 -179.862 175.5818 -60.3387 56.8107 61.386 -62.6443 -178.5132 -63.3957 172.5739 56.7051 179.7426 55.7122 -60.1567 -63.5822 57.0309 177.1456 60.3447 -179.0422 -58.9275 -179.3136 -58.7004 61.4143 -176.5754 -56.7868 64.1009 58.4413 178.2298 -60.8825 -62.1728 57.6157 178.5034 163.3858 -17.4477 -71.46 107.7065 44.6245 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:7,8,10,11,5,6,9,4,3,2,1/E:(1,2)/CRV:4.2,7.3,8.2,9.1,11.1/rA:22S1OO1N2CCCCC3CC2HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s2s3s6;s2;s1s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.585584 0.000000 4.807414 2.304734 0.000000 2.765763 3.606467 2.681445 0.000000 4.721867 2.930052 3.500860 2.472958 0.000000 3.645661 2.355134 2.434765 1.467936 1.539893 0.000000 5.620873 3.578900 3.623480 3.011751 1.532360 2.563935 0.000000 4.541663 4.306439 4.812186 2.987914 1.531644 2.530948 2.508547 0.000000 4.590806 1.366444 1.224234 2.400774 2.543131 1.516568 3.052632 3.891171 0.000000 6.703284 1.431026 2.711614 4.765088 4.261899 3.687326 4.622816 5.697536 2.366696 0.000000 1.592722 4.333144 3.472514 1.173195 3.326743 2.229740 4.091715 3.461309 3.216821 5.493585 0.000000 5.504605 2.605782 3.879561 3.406199 1.097973 2.153394 2.130941 2.132407 2.769374 3.880211 4.194406 0.000000 3.396502 2.538020 3.108548 2.134759 2.163182 1.101701 3.498778 2.758378 2.107355 3.892706 2.363814 2.453815 0.000000 5.281942 4.283415 3.747603 2.726761 2.187614 2.851915 1.094880 2.796579 3.445132 5.306400 3.776601 3.061817 3.859691 0.000000 6.129542 3.145047 3.125964 3.394569 2.183444 2.829055 1.094514 3.472269 2.728617 3.918103 4.548318 2.478306 3.808171 1.773131 0.000000 6.489343 4.348784 4.669100 4.009453 2.173374 3.509807 1.095572 2.729542 4.043515 5.343556 5.023137 2.462551 4.319141 1.768327 1.764208 0.000000 5.593506 4.941186 5.643215 4.010272 2.172356 3.483163 2.761216 1.095552 4.701232 6.272466 4.540428 2.437329 3.728197 3.164232 3.750726 2.526989 0.000000 4.246626 4.439193 5.168061 3.301081 2.177337 2.739567 3.470348 1.095083 4.154527 5.865210 3.463265 2.500766 2.511598 3.799907 4.326372 3.744316 1.767552 0.000000 4.110549 4.961207 4.984549 2.740557 2.190179 2.857223 2.767859 1.094870 4.269244 6.330995 3.100231 3.063682 3.216509 2.608756 3.796322 3.067617 1.766870 1.775010 0.000000 6.557886 2.080725 2.711709 4.938181 4.930723 4.046598 5.373377 6.308847 2.666430 1.094214 5.507438 4.683458 4.138373 5.921251 4.707099 6.200714 7.004493 6.386988 6.852128 0.000000 7.202091 2.080346 2.713364 4.986740 4.455381 4.054645 4.441581 5.970964 2.667122 1.094163 5.863911 4.157338 4.513384 5.078821 3.546586 5.117182 6.472559 6.322573 6.533471 1.800603 0.000000 7.478048 2.053186 3.782640 5.631452 4.782070 4.406431 5.229316 6.146167 3.275895 1.093199 6.324291 4.168757 4.455188 6.042796 4.559267 5.799192 6.605262 6.230532 6.909344 1.777749 1.777634 0.000000 1.2039735 0.6107453 0.4673311 -9.99131 -9.97607 -9.95863 -9.92153 -9.88903 -9.88532 -7.69440 -5.71737 -5.70970 -5.70619 -1.04551 -0.96455 -0.92904 -0.76815 -0.73097 -0.70105 -0.65389 -0.62717 -0.54224 -0.54084 -0.49014 -0.48087 -0.44968 -0.43421 -0.42173 -0.40406 -0.39608 -0.39342 -0.37000 -0.36421 -0.35950 -0.34333 -0.33941 -0.31840 -0.31011 -0.30160 -0.30028 -0.27526 -0.24778 -0.24043 -0.22260 -0.07357 -0.05179 -0.01270 0.04668 0.04986 0.08186 0.09585 0.10848 0.11347 0.12192 0.12766 0.14780 0.15419 0.15946 0.16115 0.16887 0.17938 0.18166 0.19154 0.20073 0.21071 0.23073 0.23170 0.25063 0.25143 0.26174 0.27132 0.28087 0.29622 0.30533 0.30976 0.33170 0.35036 0.36352 0.37659 0.39601 0.41718 0.43712 0.44280 0.46305 0.47665 0.49332 0.51589 0.52752 0.54112 0.55692 0.57691 0.58264 0.63603 0.65300 0.67535 0.70208 0.72478 0.74772 0.76432 0.83118 0.85019 0.85454 0.87486 0.90648 0.92749 0.95928 0.98807 1.03551 1.04650 1.05267 1.06395 1.10172 1.10914 1.12765 1.15109 1.15912 1.17511 1.25072 1.32272 1.40431 1.41779 1.67790 1.71978 5.09290 5.09887 5.18665 7.38112 22.39285 22.45749 22.50130 22.54710 22.61933 22.64069 22.66380 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|22 H 1S|2S 0.74106 1.22733 0.97776 1.00844 1.09223 0.81626 1.79618 1.80161 1.79838 0.21206 0.21080 0.21134 0.66135 0.73526 0.69190 0.49616 0.68168 0.66221 1.13230 0.85936 0.94737 0.87153 1.01095 1.23878 1.20701 0.14571 0.43141 0.39106 1.13251 0.85915 0.97885 0.84007 1.29507 1.03653 1.05878 0.41964 0.30025 0.26351 1.15952 0.83051 0.87726 0.64682 0.97386 1.00719 1.03485 -0.02834 0.16066 0.20358 1.17431 0.81414 0.72845 0.53949 0.90426 0.82238 0.90058 0.08399 0.03275 0.05933 1.17434 0.81389 0.73654 0.66153 0.81080 0.91893 0.88696 0.04206 0.08120 0.12555 1.17420 0.81430 0.72454 0.69542 0.92906 0.91908 0.88070 0.23091 0.20266 0.14220 1.17421 0.81429 0.72538 0.69122 0.88657 0.91657 0.92306 0.15181 0.20646 0.22067 1.17454 0.81387 0.80473 0.21556 0.86825 0.80139 0.80534 0.05501 0.15088 0.10818 1.17427 0.81434 0.75116 0.65939 0.74597 0.93929 0.98367 0.08423 0.17129 0.19479 1.17457 0.81377 0.81897 0.53313 0.92372 0.87707 0.77656 0.08554 0.17166 0.25630 0.51717 0.24388 0.51290 0.21946 0.51173 0.24786 0.51676 0.25701 0.51402 0.27052 0.51384 0.26225 0.51579 0.26790 0.51329 0.25175 0.51359 0.24144 0.51399 0.24376 0.51559 0.24549 2.9683 -2.2961 2.2277 4.3641 -68.8899 -73.5400 -76.0928 4.2752 2.2614 3.5349 3.9510 -0.6991 -3.2519 4.2752 2.2614 3.5349 123.9218 -31.1803 -9.0614 26.7781 -3.6017 -0.8254 18.4442 -9.7560 1.0138 6.2714 -1831.3027 -1024.9862 -304.5746 152.7905 73.8588 114.3796 -21.0022 40.4549 -22.7586 -501.6958 -369.1086 -230.6602 5.6001 22.2199 28.9977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:7,8,10,11,5,6,9,4,3,2,1/E:(1,2)/CRV:4.2,7.3,8.2,9.1,11.1/rA:22S1OO1N2CCCCC3CC2HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s2s3s6;s2;s1s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.314344 0.000000 4.873979 2.332915 0.000000 2.836220 3.613204 2.836295 0.000000 5.067481 3.024466 3.490168 2.490532 0.000000 4.255580 2.387743 2.503313 1.419378 1.574919 0.000000 5.136747 3.773774 3.542114 3.038702 1.544099 2.585366 0.000000 5.128167 4.341557 4.861929 3.021916 1.545194 2.557201 2.555354 0.000000 5.016057 1.391949 1.245287 2.437878 2.566014 1.546628 3.083914 3.922702 0.000000 7.372700 1.480528 2.759056 4.853988 4.363901 3.773466 4.818758 5.760681 2.436147 0.000000 1.633107 4.737507 3.564660 1.203155 3.537474 2.622534 3.814546 3.805984 3.479744 5.883721 0.000000 6.094992 2.609018 3.759119 3.382564 1.107517 2.145427 2.176745 2.171666 2.696266 3.866603 4.516019 0.000000 4.738263 2.491130 3.238273 2.070754 2.176182 1.109362 3.514515 2.729478 2.146905 3.929094 3.167775 2.431763 0.000000 4.317768 4.494998 3.761094 2.774646 2.197413 2.873105 1.104964 2.821161 3.526798 5.555555 3.222297 3.103034 3.864699 0.000000 5.505734 3.401358 2.940518 3.383604 2.212541 2.839263 1.104954 3.529174 2.737965 4.167834 4.180416 2.538307 3.835468 1.784798 0.000000 6.025760 4.529503 4.561064 4.056417 2.183585 3.541402 1.104676 2.793338 4.060182 5.508865 4.788267 2.521513 4.340743 1.786126 1.786721 0.000000 6.013508 5.020867 5.656602 4.042229 2.186437 3.522266 2.792020 1.104717 4.736291 6.360442 4.778047 2.522677 3.731499 3.155312 3.809996 2.574493 0.000000 5.504437 4.405813 5.262880 3.363587 2.207899 2.793491 3.525798 1.106029 4.191201 5.864567 4.176694 2.518082 2.503015 3.845961 4.391225 3.805103 1.786827 0.000000 4.305038 4.994698 5.059020 2.752937 2.200208 2.844672 2.827897 1.105023 4.300697 6.414031 3.209241 3.100686 3.137611 2.644248 3.849986 3.167887 1.785004 1.790417 0.000000 7.291411 2.129357 2.748827 5.012953 5.043249 4.147501 5.509837 6.405940 2.732509 1.102805 5.916470 4.704640 4.250870 6.100326 4.848275 6.316577 7.122120 6.462780 6.943526 0.000000 7.556553 2.131955 2.752473 5.135520 4.500151 4.134337 4.597279 5.998790 2.732797 1.102994 6.115199 4.043279 4.539723 5.339940 3.757201 5.211182 6.494736 6.287746 6.622218 1.798198 0.000000 8.281969 2.058784 3.822036 5.654562 4.866657 4.442370 5.462548 6.155282 3.314188 1.098780 6.745656 4.159349 4.401642 6.308263 4.892147 6.019432 6.665403 6.133990 6.934398 1.814785 1.815050 0.000000 1.2496073 0.5319786 0.4202770 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 3973 LenP2D= 13562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.07D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -875.609918877420 -875.467586343037 0.142332534383 -875.771390616862 -0.303804273825 -875.758647262922 0.012743353940 -875.834198623878 -0.075551360956 -875.875093463188 -0.040894839309 -875.877711636741 -0.002618173554 -875.878057954570 -0.000346317829 -875.878155412649 -0.000097458078 -875.878156458712 -0.000001046063 -875.878180693398 -0.000024234686 -875.878180534244 0.000000159154 -875.878180768412 -0.000000234168 -875.878180834031 -0.000000065619 -875.878180859796 -0.000000025765 -875.878180861438 -0.000000001642 -875.878180861615 -0.000000000177 -875.878180861612 0.000000000003 -875.878180862 18 8.734508934246e+02 -3.463421614762e+03 1.013342804282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16782447e+00 -9.03346819e-01 8.76442043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018745931 0.013048090 0.008447030 -0.005586553 -0.013691318 0.017138435 0.010417794 0.021471939 -0.025333881 0.081475804 -0.060243471 -0.031518667 -0.000238996 -0.013118336 -0.001537697 0.022568111 -0.014787223 -0.004711580 0.002092580 0.002078248 -0.002349907 -0.001921537 0.000843543 0.003291752 -0.014590012 -0.014256613 0.008873213 0.023766382 0.007696245 -0.000013850 -0.099067031 0.065004228 0.025979469 0.005287892 0.004022904 0.005526914 -0.003115416 -0.000534850 0.005011821 -0.004302233 0.002981447 -0.003897682 0.006165469 0.002669884 -0.003840886 0.000175349 -0.005886911 0.001338604 0.001192527 -0.005694500 0.000200822 -0.003718182 0.001931703 0.006842862 -0.004503518 0.001821929 -0.004235569 0.000684617 0.006452773 -0.003652343 0.002373574 0.002008772 -0.006859905 -0.000410690 -0.003818484 0.005301047 0.099067031 0.021640741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.910791378197 -875.910795219275 -0.000003841078 -875.910794896754 0.000000322520 -875.910795278078 -0.000000381324 -875.910795281070 -0.000000002992 -875.910795284234 -0.000000003164 -875.910795284590 -0.000000000356 -875.910795284616 -0.000000000025 -875.910795284623 -0.000000000007 -875.910795285 9 8.726123799580e+02 -3.424367236677e+03 9.943825959617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.071253 -18.828579 -18.781587 -14.042583 -10.048578 -9.998177 -9.994435 -9.966679 -9.933682 -9.898339 -9.894745 -7.672896 -5.697013 -5.686149 -5.686050 -1.030862 -0.953986 -0.893086 -0.773757 -0.711285 -0.694962 -0.665404 -0.630106 -0.566239 -0.542277 -0.488860 -0.475530 -0.447883 -0.433330 -0.421002 -0.405209 -0.396780 -0.380036 -0.371549 -0.360773 -0.356721 -0.347656 -0.341488 -0.325828 -0.313629 -0.309455 -0.307934 -0.276753 -0.247845 -0.212481 -0.211461 -0.066604 -0.025212 -0.022996 0.022782 0.042950 0.072067 0.084301 0.102112 0.107106 0.114432 0.129436 0.133261 0.137930 0.153476 0.154247 0.160462 0.167902 0.174819 0.181348 0.191721 0.203169 0.220948 0.225477 0.230337 0.237190 0.250216 0.259412 0.271368 0.279865 0.303337 0.320492 0.326807 0.339489 0.353450 0.357267 0.377164 0.381244 0.411232 0.426824 0.434536 0.463584 0.480088 0.490169 0.499843 0.536699 0.570896 0.588403 0.595998 0.664342 0.675498 0.693602 0.723502 0.740133 0.787221 0.812453 0.825160 0.839505 0.842424 0.853588 0.894417 0.950969 0.973732 1.013210 1.017360 1.023570 1.048907 1.069830 1.080358 1.093669 1.113111 1.132665 1.153229 1.213080 1.264974 1.284065 1.359103 1.466294 1.667330 1.711478 5.116289 5.116676 5.190368 7.368009 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2.655018 2.322171 2.636706 2.713706 2.816820 4.362541 3.097042 2.664567 3.102531 3.141842 3.057171 2.596490 2.669015 2.686545 2.695767 2.703270 2.668687 2.680640 2.629779 2.632272 2.692508 2.957460 2.798339 3.021096 3.273486 3.475048 5.090218 5.376185 13.848272 13.848464 13.933105 29.707690 57.406168 57.406476 57.391061 57.407500 57.395651 57.398117 57.373035 80.069289 105.848627 105.840789 495.118632 8.726123799580D+02 PT1474.900S 2017-07-21T16:09:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C H H H H H H H H H H H 0.177980 -0.235474 -0.184360 0.134092 -0.059684 -0.251806 -0.713068 -0.710242 0.202243 -0.518415 -0.431304 0.238950 0.267644 0.240406 0.226237 0.215462 0.223915 0.216312 0.234966 0.244971 0.242256 0.238920 0.00000 -9.99818 -9.99443 -9.96668 -9.93368 -9.89834 -9.89475 -7.67290 -5.69701 -5.68615 -5.68605 -1.03086 -0.95399 -0.89309 -0.77376 -0.71129 -0.69496 -0.66540 -0.63011 -0.56624 -0.54228 -0.48886 -0.47553 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0.25285 -1.12885 1.27975 -0.09974 -0.08648 0.49442 -0.73255 -0.66188 0.31851 0.34140 -0.19859 0.38650 -0.51198 -0.10599 -0.54664 -0.51408 0.18474 -0.34875 -0.85667 -0.39356 0.11464 0.58105 -0.10053 0.24337 -0.52109 -0.86056 -0.10526 -0.38413 0.09965 0.03423 0.17672 0.29137 -0.78504 0.15577 -0.06233 0.04626 -0.03283 0.14542 -0.31474 -0.02463 -0.01857 -0.17217 -0.19319 -1.21130 0.00043 -0.21420 -1.02884 0.29566 -0.30651 0.06943 -0.24502 0.33317 0.08720 0.45063 0.55823 0.48294 -1.50117 1.68381 0.47119 0.27214 0.11508 -0.12549 -0.16861 -0.18439 0.17737 -0.32703 0.35088 -0.02604 0.00288 -0.00342 0.00646 -0.00952 -0.00271 -0.00174 -0.11721 0.02999 -0.02388 0.00336 -0.00276 0.00273 0.04330 0.01819 -0.00194 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|22 H 1S|2S 0.74107 1.22732 0.97785 1.00872 1.09199 0.82022 1.79274 1.80114 1.80138 0.21270 0.21098 0.21093 0.61668 0.72641 0.72958 0.43518 0.73229 0.74058 1.13240 0.85929 0.95153 0.88897 0.98421 1.23051 1.20371 0.15807 0.44302 0.40897 1.13255 0.85911 0.98031 0.85131 1.29627 1.02994 1.04536 0.43147 0.30482 0.26792 1.15905 0.83118 0.83790 0.48592 1.01840 1.05130 1.05223 -0.12582 0.21128 0.18952 1.17438 0.81414 0.72858 0.55831 0.91160 0.80267 0.88326 0.11676 0.03993 0.02790 1.17433 0.81406 0.73231 0.63050 0.77899 0.89525 0.93872 0.02495 0.04490 0.13218 1.17423 0.81433 0.72269 0.70525 0.92987 0.92327 0.86002 0.23400 0.21655 0.12177 1.17424 0.81432 0.72419 0.70100 0.88893 0.90941 0.91001 0.16687 0.20563 0.20349 1.17465 0.81387 0.80532 0.26037 0.84974 0.78573 0.79700 0.06421 0.13952 0.10815 1.17436 0.81432 0.75213 0.67329 0.71866 0.93980 0.97220 0.08583 0.17829 0.18986 1.17457 0.81429 0.80141 0.68138 0.92275 0.80961 0.80855 0.18633 0.21683 0.20570 0.51369 0.24983 0.50674 0.22023 0.50823 0.26032 0.51121 0.25636 0.50992 0.27304 0.50959 0.26695 0.51096 0.27456 0.50872 0.25889 0.50918 0.24257 0.50958 0.24629 0.51245 0.24971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C H H H H H H H H H H H 0.122247 -0.260682 -0.199053 0.289028 -0.057516 -0.166195 -0.701991 -0.698084 0.201448 -0.498747 -0.621424 0.236481 0.273030 0.231454 0.232427 0.217041 0.223455 0.214483 0.232383 0.248246 0.244128 0.237842 0.00000 1.67931562e+00 -1.16683952e+00 1.06124653e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2684 -2.9658 2.6974 5.8559 -72.4428 -74.2631 -75.4235 6.5090 -1.3699 4.6999 1.6003 -0.2200 -1.3803 6.5090 -1.3699 4.6999 161.9888 -28.2455 35.7660 34.0596 -7.7933 24.0231 26.4278 -9.6481 16.9445 1.9833 -2121.0474 -964.7925 -413.2314 181.0698 -191.0558 116.5052 104.4849 -210.2559 93.5094 -545.8119 -442.7700 -240.6398 49.7533 -63.4776 33.0231 0 -875.9107953 4.994E-9 6.754E-4 1.189793,-0.1635374,-1.0262556,4.8393064,-1.0184577,3.4942814 C01 [X(C7H11N1O2S1)] 1.6793156 -1.1668395 1.0612465 @ 0.000128184 0.000061038 0.000096668 -0.000553530 -0.001448176 0.001711939 0.000224386 0.000137740 0.000024550 0.000610597 -0.000927511 0.001643771 -0.000096583 -0.001068915 -0.000050196 0.001223362 0.000589865 0.000064434 0.000034616 0.000021578 -0.000090603 0.000113376 0.000120558 0.000067286 -0.001648589 0.000276087 -0.001031647 0.002396850 0.001020719 -0.000582099 -0.001643902 0.000958684 -0.001654356 0.000057476 0.000287842 -0.000005059 -0.000020581 0.000032460 -0.000060564 -0.000035769 0.000056678 -0.000011794 0.000021277 -0.000039708 0.000055946 -0.000063772 0.000034577 -0.000025071 -0.000010748 0.000005582 -0.000021434 0.000013828 0.000002574 -0.000023785 0.000018251 -0.000000438 -0.000009128 -0.000208699 -0.000064893 -0.000108391 -0.000247644 0.000064669 -0.000033070 -0.000312385 -0.000121010 0.000042603 162.1454 AuxInfo=1/0/N:7,8,10,11,5,6,9,4,3,2,1/E:(1,2)/CRV:4.2,7.3,8.2,9.1,11.1/rA:22S1OO1N2CCCCC3CC2HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s2s3s6;s2;s1s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000145513 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:7,8,10,11,5,6,9,4,3,2,1/E:(1,2)/CRV:4.2,7.3,8.2,9.1,11.1/rA:22S1OO1N2CCCCC3CC2HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s2s3s6;s2;s1s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-857.inp" -scrdir="/scratch/" chk=000145513-Freq.chk nprocshared=8 mem=21GB #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 000145513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 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| 0.002383 0.000673 0.155216 0.034929 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.839841e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.4614622272 140 320 140 46 46 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:7,8,10,11,5,6,9,4,3,2,1/E:(1,2)/CRV:4.2,7.3,8.2,9.1,11.1/rA:22S1OO1N2CCCCC3CC2HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s2s3s6;s2;s1s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.314344 0.000000 4.873979 2.332915 0.000000 2.836220 3.613204 2.836295 0.000000 5.067482 3.024467 3.490169 2.490533 0.000000 4.255580 2.387743 2.503313 1.419379 1.574919 0.000000 5.136748 3.773774 3.542115 3.038702 1.544100 2.585366 0.000000 5.128167 4.341557 4.861928 3.021916 1.545193 2.557200 2.555354 0.000000 5.016058 1.391948 1.245287 2.437879 2.566014 1.546628 3.083914 3.922701 0.000000 7.372699 1.480527 2.759056 4.853988 4.363900 3.773465 4.818758 5.760680 2.436146 0.000000 1.633108 4.737506 3.564660 1.203154 3.537474 2.622534 3.814546 3.805983 3.479743 5.883720 0.000000 6.094993 2.609018 3.759120 3.382565 1.107517 2.145427 2.176746 2.171665 2.696266 3.866602 4.516019 0.000000 4.738263 2.491131 3.238273 2.070755 2.176182 1.109362 3.514516 2.729478 2.146906 3.929093 3.167775 2.431763 0.000000 4.317768 4.494998 3.761094 2.774647 2.197413 2.873106 1.104964 2.821161 3.526798 5.555554 3.222297 3.103034 3.864699 0.000000 5.505735 3.401359 2.940518 3.383605 2.212542 2.839263 1.104954 3.529174 2.737965 4.167834 4.180415 2.538308 3.835469 1.784798 0.000000 6.025761 4.529503 4.561064 4.056417 2.183585 3.541402 1.104676 2.793337 4.060181 5.508864 4.788267 2.521513 4.340743 1.786126 1.786721 0.000000 6.013509 5.020867 5.656602 4.042230 2.186437 3.522266 2.792020 1.104717 4.736291 6.360442 4.778046 2.522677 3.731498 3.155313 3.809996 2.574493 0.000000 5.504437 4.405813 5.262880 3.363587 2.207899 2.793491 3.525799 1.106030 4.191201 5.864566 4.176693 2.518081 2.503014 3.845961 4.391225 3.805103 1.786826 0.000000 4.305039 4.994698 5.059020 2.752938 2.200208 2.844672 2.827897 1.105023 4.300697 6.414030 3.209240 3.100686 3.137611 2.644248 3.849986 3.167887 1.785004 1.790417 0.000000 7.291411 2.129357 2.748827 5.012953 5.043249 4.147501 5.509837 6.405940 2.732510 1.102806 5.916469 4.704640 4.250871 6.100326 4.848275 6.316577 7.122121 6.462780 6.943526 0.000000 7.556554 2.131955 2.752474 5.135521 4.500152 4.134337 4.597280 5.998790 2.732797 1.102993 6.115199 4.043279 4.539723 5.339941 3.757202 5.211183 6.494737 6.287746 6.622218 1.798198 0.000000 8.281969 2.058784 3.822037 5.654562 4.866656 4.442369 5.462548 6.155281 3.314188 1.098780 6.745655 4.159348 4.401642 6.308263 4.892147 6.019431 6.665403 6.133989 6.934398 1.814785 1.815050 0.000000 C7H11NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:7,8,10,11,5,6,9,4,3,2,1/E:(1,2)/CRV:4.2,7.3,8.2,9.1,11.1/rA:22S1OO1N2CCCCC3CC2HHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s2s3s6;s2;s1s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2496073 0.5319786 0.4202770 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= 4278 NPrTT= 21173 LenC2= 3973 LenP2D= 13562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.07D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -875.679765055451 -875.604863956424 0.074901099028 -875.813965003491 -0.209101047068 -875.711860118774 0.102104884717 -875.892073694008 -0.180213575234 -875.909708743870 -0.017635049861 -875.910441544220 -0.000732800351 -875.910713250111 -0.000271705890 -875.910761649582 -0.000048399471 -875.910769971663 -0.000008322081 -875.910806318763 -0.000036347101 -875.910806375752 -0.000000056989 -875.910806313994 0.000000061759 -875.910806479535 -0.000000165541 -875.910806494892 -0.000000015357 -875.910806495645 -0.000000000753 -875.910806495784 -0.000000000140 -875.910806495774 0.000000000010 -875.910806496 18 8.726123697217e+02 -3.424367012915e+03 9.943823744706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 2818572288 MDV= 2769779318 LenX= 2769779318 LenY= 2769759277 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.27D-15 1.45D-09 XBig12= 2.93D+02 1.02D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.27D-15 1.45D-09 XBig12= 2.35D+02 3.01D+00. 66 vectors produced by pass 2 Test12= 6.27D-15 1.45D-09 XBig12= 1.15D+00 2.05D-01. 66 vectors produced by pass 3 Test12= 6.27D-15 1.45D-09 XBig12= 2.28D-03 1.09D-02. 39 vectors produced by pass 4 Test12= 6.27D-15 1.45D-09 XBig12= 4.35D-07 1.07D-04. 6 vectors produced by pass 5 Test12= 6.27D-15 1.45D-09 XBig12= 4.09D-11 1.03D-06. 1 vectors produced by pass 6 Test12= 6.27D-15 1.45D-09 XBig12= 4.39D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.607 15.007 92.251 -7.251 -5.562 73.341 295.327 59.667 148.777 -35.146 -25.344 123.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT527.800S 2017-07-21T16:10:13.000+02:00 -88.07126 -18.82858 -18.78160 -14.04259 -10.04859 -9.99819 -9.99444 -9.96668 -9.93368 -9.89834 -9.89474 -7.67290 -5.69702 -5.68615 -5.68605 -1.03087 -0.95399 -0.89309 -0.77376 -0.71129 -0.69496 -0.66541 -0.63010 -0.56624 -0.54228 -0.48886 -0.47553 -0.44788 -0.43333 -0.42101 -0.40521 -0.39678 -0.38004 -0.37155 -0.36078 -0.35673 -0.34766 -0.34149 -0.32583 -0.31363 -0.30945 -0.30793 -0.27676 -0.24785 -0.21249 -0.21147 -0.06661 -0.02521 -0.02300 0.02279 0.04295 0.07206 0.08431 0.10211 0.10710 0.11442 0.12944 0.13326 0.13792 0.15347 0.15423 0.16044 0.16789 0.17482 0.18134 0.19171 0.20316 0.22095 0.22546 0.23032 0.23719 0.25018 0.25940 0.27136 0.27987 0.30331 0.32048 0.32679 0.33948 0.35346 0.35723 0.37717 0.38124 0.41123 0.42686 0.43453 0.46359 0.48007 0.49015 0.49981 0.53670 0.57089 0.58840 0.59599 0.66434 0.67548 0.69358 0.72352 0.74013 0.78724 0.81243 0.82511 0.83949 0.84242 0.85358 0.89441 0.95097 0.97373 1.01318 1.01735 1.02356 1.04888 1.06982 1.08035 1.09366 1.11311 1.13267 1.15322 1.21306 1.26493 1.28402 1.35907 1.46626 1.66731 1.71150 5.11629 5.11664 5.19038 7.36801 22.38272 22.39486 22.48874 22.52996 22.59807 22.62803 22.64176 31.49365 41.48879 41.53010 191.59853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C H H H H H H H H H H H 0.122261 -0.260684 -0.198962 0.289043 -0.057394 -0.166180 -0.702045 -0.698099 0.201351 -0.498785 -0.621482 0.236458 0.273033 0.231456 0.232448 0.217036 0.223446 0.214465 0.232391 0.248252 0.244123 0.237868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.122261 -0.260684 -0.198962 0.289043 0.179064 0.106853 -0.021105 -0.027798 0.201351 0.231458 -0.621482 0.00000 2.01407765e+00 1.01353330e+00 -4.73515614e-01 1.51606631e+02 1.50072397e+01 9.22507226e+01 -7.25082731e+00 -5.56226874e+00 7.33406252e+01 -19.8759 -15.0249 -10.3733 -9.7570 -0.0033 -0.0010 0.0019 2.4553 34.0321 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 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