Gaussian 09 GINC-KIMIK2065 CBGUSER 000174768 EM64L-G09RevD.01 22-Sep-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 138.124 0 1 AuxInfo=1/0/N:9,5,7,6,8,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15461.inp" -scrdir="/scratch/" chk=000174768.chk nprocshared=4 mem=3800MB #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 000174768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 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 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 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 7 9 8 20 8 6 15 16 6 7 10 11 8 12 13 14 17 18 19 1.8172 1.8072 1.3583 0.9809 1.2247 1.4663 1.0199 1.0196 1.5354 1.5315 1.0999 1.0965 1.5183 1.0941 1.0955 1.0945 1.0932 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 8 6 6 15 6 6 6 7 7 10 4 4 4 5 5 8 1 1 1 5 5 13 2 2 3 1 1 1 17 17 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 20 15 16 16 7 10 11 10 11 11 5 8 12 8 12 12 5 13 14 13 14 14 3 6 6 17 18 19 18 19 19 98.2956 111.8818 109.9193 109.3825 105.7645 115.5354 108.7497 110.098 106.368 110.3824 105.1112 109.2268 106.5136 107.7979 111.1553 112.5025 109.4115 113.1738 108.3894 108.2089 109.6705 110.6962 106.452 122.6227 112.3423 125.0229 111.0731 108.7229 110.9277 108.134 110.1555 107.7131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 20 20 15 15 15 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 5 5 12 12 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 9 9 9 8 8 6 6 6 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 5 13 14 17 18 19 3 6 5 8 12 5 8 12 4 8 12 4 8 12 4 8 12 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 -59.8662 62.0155 177.0743 -48.0202 -166.8874 74.8475 -0.3484 -179.1418 54.9687 -65.1676 177.4938 -60.7416 179.1221 61.7834 -177.9978 -60.7557 62.3407 -58.527 58.7151 -178.1885 56.1411 173.3832 -63.5204 -61.1326 177.7062 60.5407 178.0974 56.9362 -60.2293 64.583 -56.5782 -173.7437 -147.3354 33.9055 93.7814 -84.9777 -31.0721 150.1689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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= 3240 NPrTT= 15797 LenC2= 3096 LenP2D= 10707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.36D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00213 0.00233 0.00346 0.00499 0.00752 0.01333 0.02245 0.03342 0.04415 0.04657 0.04848 0.04973 0.05251 0.05574 0.06694 0.08652 0.09727 0.09959 0.11442 0.12600 0.13856 0.14890 0.15503 0.15996 0.16108 0.16248 0.16461 0.17422 0.18886 0.19751 0.22684 0.23920 0.24540 0.25144 0.26135 0.27212 0.28578 0.30952 0.33270 0.33811 0.34153 0.34228 0.34333 0.34423 0.34511 0.34591 0.35115 0.37426 0.44099 0.44449 0.48924 0.51402 0.91962 RFO step: Lambda=-2.33298581D-08. 1 2 0.00074507 0.00000050 0.00000047 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 3.58559 3.55822 2.64587 1.88299 2.36431 2.76730 1.93261 1.92796 2.97807 2.90939 2.09718 2.09283 2.88060 2.09061 2.08712 2.08301 2.08290 2.08109 2.08194 1.73170 1.90476 2.00651 2.01978 2.01449 2.00817 1.90361 1.85779 1.91649 1.91432 1.85681 1.99570 1.87054 1.92686 1.90776 1.86761 1.89349 1.98214 1.86970 1.82230 1.94018 1.94640 1.89704 2.12866 1.95909 2.19485 1.92231 1.85623 1.94124 1.90980 1.92567 1.90715 -1.31416 0.83493 2.84516 -1.01914 -3.08689 1.12147 -0.01041 -3.11713 1.48829 -0.62897 -2.68801 -0.93045 -3.04770 1.17644 2.86080 -1.32578 0.72136 -1.26033 0.83628 2.88342 0.73650 2.83311 -1.40294 -1.17254 3.00071 0.88062 2.95541 0.84547 -1.27462 0.92086 -1.18908 2.97401 -2.71851 0.45954 1.39290 -1.71224 -0.63786 2.54019 0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00014 -0.00002 -0.00012 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00000 0.00001 0.00002 0.00009 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00012 0.00012 -0.00004 -0.00011 -0.00011 -0.00004 -0.00005 -0.00002 0.00009 0.00002 -0.00001 0.00003 0.00001 -0.00009 -0.00004 0.00005 0.00004 -0.00014 -0.00003 0.00003 0.00009 0.00003 0.00001 0.00006 -0.00002 -0.00005 0.00006 0.00004 -0.00009 0.00006 0.00001 -0.00007 -0.00004 -0.00003 -0.00002 -0.00096 -0.00108 -0.00097 -0.00001 0.00004 -0.00056 -0.00054 -0.00054 -0.00019 -0.00017 -0.00017 -0.00009 -0.00008 -0.00002 -0.00003 -0.00002 0.00003 -0.00007 -0.00007 -0.00001 -0.00045 -0.00038 -0.00048 -0.00043 -0.00036 -0.00047 -0.00048 -0.00042 -0.00052 0.00019 0.00023 0.00017 0.00022 0.00010 0.00015 0.00008 -0.00004 -0.00005 0.00001 0.00005 0.00009 0.00005 0.00005 0.00005 -0.00008 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00011 -0.00024 -0.00005 0.00000 0.00009 -0.00003 -0.00005 -0.00001 0.00000 0.00009 0.00000 -0.00005 -0.00005 0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00011 0.00002 -0.00004 0.00002 0.00001 0.00003 0.00005 -0.00002 -0.00008 0.00002 -0.00067 -0.00076 -0.00065 -0.00013 -0.00013 -0.00020 0.00001 0.00008 -0.00002 -0.00002 0.00002 0.00050 0.00051 0.00054 0.00007 0.00009 0.00007 0.00008 0.00010 0.00008 0.00010 0.00012 0.00010 0.00020 0.00030 0.00017 0.00012 0.00022 0.00009 0.00016 0.00025 0.00013 -0.00005 0.00002 -0.00012 -0.00005 -0.00011 -0.00004 0.00023 -0.00006 -0.00017 0.00000 0.00005 0.00011 0.00007 0.00009 0.00005 -0.00009 0.00003 0.00004 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00010 0.00011 -0.00015 -0.00035 -0.00016 -0.00004 0.00004 -0.00005 0.00004 0.00001 -0.00002 0.00011 0.00001 -0.00014 -0.00008 0.00007 0.00004 -0.00020 -0.00006 0.00003 0.00007 0.00004 0.00012 0.00008 -0.00006 -0.00003 0.00007 0.00006 -0.00004 0.00003 -0.00008 -0.00005 -0.00071 -0.00079 -0.00067 -0.00109 -0.00121 -0.00116 0.00000 0.00011 -0.00059 -0.00056 -0.00053 0.00031 0.00034 0.00037 -0.00001 0.00001 0.00005 0.00005 0.00008 0.00011 0.00003 0.00005 0.00009 -0.00025 -0.00009 -0.00031 -0.00031 -0.00015 -0.00037 -0.00032 -0.00016 -0.00039 0.00014 0.00026 0.00005 0.00016 0.00000 0.00011 3.58582 3.55816 2.64570 1.88298 2.36436 2.76741 1.93268 1.92805 2.97811 2.90930 2.09721 2.09287 2.88065 2.09061 2.08711 2.08300 2.08291 2.08111 2.08199 1.73160 1.90487 2.00637 2.01943 2.01432 2.00814 1.90365 1.85775 1.91654 1.91434 1.85679 1.99581 1.87055 1.92671 1.90768 1.86768 1.89353 1.98194 1.86964 1.82233 1.94025 1.94644 1.89716 2.12874 1.95903 2.19482 1.92237 1.85629 1.94120 1.90983 1.92560 1.90710 -1.31487 0.83414 2.84449 -1.02023 -3.08810 1.12030 -0.01041 -3.11702 1.48770 -0.62952 -2.68854 -0.93013 -3.04736 1.17681 2.86078 -1.32577 0.72141 -1.26028 0.83636 2.88353 0.73653 2.83316 -1.40285 -1.17279 3.00062 0.88030 2.95510 0.84533 -1.27500 0.92053 -1.18924 2.97363 -2.71837 0.45980 1.39295 -1.71207 -0.63786 2.54030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.004181 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.979025e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 7 9 8 20 8 6 15 16 6 7 10 11 8 12 13 14 17 18 19 1.8974 1.8829 1.4001 0.9964 1.2511 1.4644 1.0227 1.0202 1.5759 1.5396 1.1098 1.1075 1.5243 1.1063 1.1045 1.1023 1.1022 1.1013 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 8 6 6 15 6 6 6 7 7 10 4 4 4 5 5 8 1 1 1 5 5 13 2 2 3 1 1 1 17 17 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 20 15 16 16 7 10 11 10 11 11 5 8 12 8 12 12 5 13 14 13 14 14 3 6 6 17 18 19 18 19 19 99.2191 109.1347 114.9647 115.7249 115.4215 115.0597 109.0689 106.4437 109.8069 109.6826 106.3872 114.3451 107.1741 110.4007 109.3066 107.0061 108.4892 113.5681 107.126 104.4101 111.1643 111.5206 108.6924 121.9632 112.2476 125.7556 110.14 106.3543 111.2247 109.4233 110.333 109.2714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 20 20 15 15 15 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 5 5 12 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 9 9 9 8 8 6 6 6 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 5 13 14 17 18 19 3 6 5 8 12 5 8 12 4 8 12 4 8 12 4 8 12 1 13 14 1 13 14 1 13 14 2 3 2 3 2 -75.2956 47.838 163.0156 -58.3922 -176.866 64.2553 -0.5965 -178.5984 85.2726 -36.0372 -154.0117 -53.3106 -174.6204 67.4051 163.9116 -75.9615 41.331 -72.2116 47.9154 165.2078 42.1983 162.3252 -80.3823 -67.1816 171.9279 50.4555 169.3324 48.4419 -73.0305 52.7613 -68.1292 170.3984 -155.7592 26.3297 79.8072 -98.1039 -36.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.124 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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 0.74101 1.22741 0.97687 1.00908 1.07136 0.84106 1.79944 1.79697 1.80081 0.21086 0.21132 0.21081 0.71203 0.68019 0.72768 0.59141 0.53831 0.61116 1.13230 0.85940 0.95371 0.86805 1.21309 1.01745 1.24337 0.42477 0.20499 0.47326 1.13249 0.85920 0.97571 0.83542 1.06792 1.28979 1.03965 0.24049 0.44622 0.33047 1.15941 0.83094 0.84675 0.79295 1.06142 0.90144 1.09759 0.31807 0.15289 0.34463 1.17430 0.81415 0.72799 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AuxInfo=1/0/N:9,5,7,6,8,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.090014 0.000000 5.563004 2.319570 0.000000 4.615413 3.623223 2.768833 0.000000 2.882104 3.137262 3.373045 2.555518 0.000000 3.454351 2.429019 2.473423 1.464394 1.575926 0.000000 1.897413 3.171297 4.273597 3.913992 1.539581 2.628536 0.000000 4.362585 1.400133 1.251141 2.405482 2.528965 1.524348 3.241178 0.000000 1.882929 5.675647 6.696447 5.208378 3.469382 4.411628 2.879299 5.617270 0.000000 3.851707 3.421321 3.146322 2.913376 1.109782 2.204071 2.181708 2.666989 4.311709 0.000000 3.008770 4.153052 4.208159 2.650297 1.107479 2.167521 2.178389 3.440662 2.996381 1.775283 0.000000 2.899871 2.526056 3.268185 2.120804 2.174230 1.106303 2.712764 2.148752 4.072906 3.079290 2.601782 0.000000 2.460529 4.090029 5.035763 4.738753 2.194988 3.577817 1.104457 4.140511 2.882199 2.465889 2.586571 3.777855 0.000000 2.419953 2.446045 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4.417749 5.264684 6.964926 7.383048 6.706304 0.000000 2.4305039 0.6897817 0.6009691 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= 119 119 119 119 119 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 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= 3240 NPrTT= 15797 LenC2= 3064 LenP2D= 10498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.39D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -799.533782185350 -799.518239699137 0.015542486213 -799.707210965008 -0.188971265871 -799.525027086301 0.182183878707 -799.766195916523 -0.241168830222 -799.792195624585 -0.025999708062 -799.792872959189 -0.000677334604 -799.792925601300 -0.000052642111 -799.792929199901 -0.000003598601 -799.792955253082 -0.000026053181 -799.792955587200 -0.000000334118 -799.792955648425 -0.000000061225 -799.792955724837 -0.000000076413 -799.792955728031 -0.000000003194 -799.792955728853 -0.000000000821 -799.792955728893 -0.000000000040 -799.792955728902 -0.000000000010 -799.792955729 17 7.975073974124e+02 -3.008921439382e+03 8.501782234192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397891. IVT= 63230 IEndB= 63230 NGot= 498073600 MDV= 471652941 LenX= 471652941 LenY= 471638100 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.28715328e-01 4.81338923e-01 5.54899443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002561070 -0.033140171 -0.017313968 -0.018914992 -0.015925530 -0.015895734 0.033501756 0.005324291 0.023071872 0.004419374 0.012315984 -0.004777105 -0.005265449 -0.014006041 0.010859851 0.005681526 0.007220095 -0.000463575 0.007917736 0.008518518 0.014503539 -0.020973793 0.010849457 -0.008274119 -0.011892544 0.015845202 -0.004515758 0.006835990 0.002500676 0.003989757 -0.003222446 0.004430399 -0.005003840 -0.005313294 -0.005080480 -0.001867947 -0.004491673 0.001633864 0.006010149 0.002082439 -0.005959574 -0.002535431 0.012595263 -0.001896921 0.006616353 -0.005344480 0.007993328 -0.008815903 -0.002413708 0.002943062 0.006123881 -0.003795477 -0.002547768 -0.003020042 0.001762744 0.007102120 -0.001464182 0.009392096 -0.008120510 0.002772203 0.033501756 0.010738740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.807636597397 -799.807641020591 -0.000004423194 -799.807640772918 0.000000247673 -799.807641106295 -0.000000333378 -799.807641124034 -0.000000017739 -799.807641125786 -0.000000001752 -799.807641125937 -0.000000000151 -799.807641125942 -0.000000000005 -799.807641126 8 7.968359828581e+02 -2.970802863111e+03 8.316200208630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27394396. IVT= 63230 IEndB= 63230 NGot= 498073600 MDV= 471652941 LenX= 471652941 LenY= 471638100 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= 7260 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 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 -88.073901 -18.819572 -18.774386 -13.974022 -10.042540 -9.950785 -9.926235 -9.918760 -9.913709 -7.674477 -5.698032 -5.693234 -5.683120 -1.024930 -0.944524 -0.812693 -0.735987 -0.687844 -0.644511 -0.595670 -0.549671 -0.520436 -0.480984 -0.437230 -0.424725 -0.406971 -0.397751 -0.393994 -0.381159 -0.373575 -0.362405 -0.349534 -0.333128 -0.329224 -0.306207 -0.281483 -0.267761 -0.241899 -0.191614 -0.174905 -0.057366 0.010224 0.019968 0.032021 0.066101 0.083420 0.107703 0.116500 0.123656 0.135229 0.147929 0.153885 0.161894 0.168600 0.180186 0.196494 0.203203 0.219616 0.222823 0.259377 0.266556 0.272745 0.289508 0.295972 0.318440 0.320022 0.331425 0.375210 0.384813 0.396337 0.433017 0.438709 0.462565 0.471179 0.482194 0.522432 0.533469 0.586365 0.595043 0.611050 0.634601 0.640004 0.671530 0.698801 0.761637 0.796000 0.805330 0.818488 0.844790 0.856435 0.918256 0.942304 0.967195 0.991967 1.012282 1.048256 1.050519 1.075775 1.105884 1.132411 1.145476 1.215802 1.243535 1.304085 1.431806 1.601021 1.703523 5.149986 5.166855 5.214130 7.382850 22.375098 22.506769 22.546550 22.621953 22.648680 31.487910 41.450985 41.523747 191.615732 121.096423 29.115981 29.117173 22.049120 15.957194 15.958981 15.957779 15.957141 15.957575 18.393270 17.453530 17.460829 17.473985 2.509588 2.847796 1.763183 1.623548 1.682707 1.627854 1.643952 1.889360 1.698099 1.276881 1.377516 1.857981 1.591819 1.514067 1.257339 1.103508 1.486823 1.461774 1.425086 1.696843 1.538863 1.538127 2.342253 1.781990 2.392502 1.795588 1.743964 2.323534 1.854235 2.053145 1.596625 1.278526 1.184508 1.385291 1.198349 1.625978 1.095747 1.420128 1.496049 1.381959 1.174924 1.712742 1.398284 1.642357 1.778975 1.443264 1.407580 1.479253 1.644215 1.453366 1.637377 1.653336 1.642842 1.378455 1.570842 2.292701 1.983174 2.259077 1.831204 2.210266 2.153921 2.398214 2.432406 2.529033 2.382313 2.661885 2.433163 2.746222 2.381879 2.376820 2.567495 2.845643 2.551164 2.803494 2.643205 2.792779 2.914715 2.987714 2.943094 2.930491 2.921365 2.862787 2.652218 2.705903 2.663562 2.881206 2.769595 2.766197 2.786618 2.963275 2.920206 3.368442 4.821841 5.122556 13.883042 13.847150 13.879716 29.700711 57.407746 57.402610 57.397321 57.391564 57.379705 80.072804 105.854104 105.842287 495.140277 7.968359828581D+02 PT970.300S 2017-09-22T16:17:46.000+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 S O O N C C C C C H H H H H H H H H H H 0.242239 -0.390394 -0.217351 -0.506106 -0.433655 -0.192656 -0.745201 0.167229 -0.894525 0.226713 0.240087 0.277682 0.267208 0.281401 0.266300 0.257519 0.258281 0.264358 0.252958 0.377912 0.00000 -9.95079 -9.92624 -9.91876 -9.91371 -7.67448 -5.69803 -5.69323 -5.68312 -1.02493 -0.94452 -0.81269 -0.73599 -0.68784 -0.64451 -0.59567 -0.54967 -0.52044 -0.48098 -0.43723 -0.42473 -0.40697 -0.39775 -0.39399 -0.38116 -0.37358 -0.36240 -0.34953 -0.33313 -0.32922 -0.30621 -0.28148 -0.26776 -0.24190 -0.19161 -0.17491 -0.05737 0.01022 0.01997 0.03202 0.06610 0.08342 0.10770 0.11650 0.12366 0.13523 0.14793 0.15388 0.16189 0.16860 0.18019 0.19649 0.20320 0.21962 0.22282 0.25938 0.26656 0.27274 0.28951 0.29597 0.31844 0.32002 0.33142 0.37521 0.38481 0.39634 0.43302 0.43871 0.46256 0.47118 0.48219 0.52243 0.53347 0.58637 0.59504 0.61105 0.63460 0.64000 0.67153 0.69880 0.76164 0.79600 0.80533 0.81849 0.84479 0.85643 0.91826 0.94230 0.96719 0.99197 1.01228 1.04826 1.05052 1.07578 1.10588 1.13241 1.14548 1.21580 1.24354 1.30408 1.43181 1.60102 1.70352 5.14999 5.16686 5.21413 7.38285 22.37510 22.50677 22.54655 22.62195 22.64868 31.48791 41.45098 41.52375 191.61573 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 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 -88.07390 -18.81957 -18.77439 -13.97402 -10.04254 -9.95079 -9.92624 -9.91876 -9.91371 -7.67448 -5.69803 -5.69323 -5.68312 -1.02493 -0.94452 -0.81269 -0.73599 -0.68784 -0.64451 -0.59567 -0.54967 -0.52044 -0.48098 -0.43723 -0.42473 -0.40697 -0.39775 -0.39399 -0.38116 -0.37358 -0.36240 -0.34953 -0.33313 -0.32922 -0.30621 -0.28148 -0.26776 -0.24190 -0.19161 -0.17491 -0.05737 0.01022 0.01997 0.03202 0.06610 0.08342 0.10770 0.11650 0.12366 0.13523 0.14793 0.15388 0.16189 0.16860 0.18019 0.19649 0.20320 0.21962 0.22282 0.25938 0.26656 0.27274 0.28951 0.29597 0.31844 0.32002 0.33142 0.37521 0.38481 0.39634 0.43302 0.43871 0.46256 0.47118 0.48219 0.52243 0.53347 0.58637 0.59504 0.61105 0.63460 0.64000 0.67153 0.69880 0.76164 0.79600 0.80533 0.81849 0.84479 0.85643 0.91826 0.94230 0.96719 0.99197 1.01228 1.04826 1.05052 1.07578 1.10588 1.13241 1.14548 1.21580 1.24354 1.30408 1.43181 1.60102 1.70352 5.14999 5.16686 5.21413 7.38285 22.37510 22.50677 22.54655 22.62195 22.64868 31.48791 41.45098 41.52375 191.61573 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00015 0.00173 0.00004 0.00003 -0.00002 0.00125 0.01678 0.01407 -0.00162 -0.01249 -0.01430 0.01399 0.00442 0.00143 -0.00099 0.00200 0.00190 -0.00244 0.00047 -0.00147 0.00228 0.00146 -0.00083 -0.00391 -0.00248 0.00077 -0.01037 -0.00059 -0.00039 -0.00017 -0.00024 -0.00379 0.01371 -0.00153 0.00224 0.00390 -0.00339 0.00135 -0.00036 0.00078 0.00047 -0.00236 0.00140 -0.00073 -0.00048 0.00177 0.00122 0.00028 -0.00116 -0.00231 -0.00077 0.00077 0.00343 0.00168 -0.00013 0.00167 -0.00262 -0.00078 0.00284 0.00115 0.00736 -0.00136 0.00192 -0.00162 0.00130 -0.01129 -0.01250 -0.00146 0.00106 0.00677 0.00165 -0.00727 0.00140 -0.00384 0.00616 0.00102 -0.01514 0.00453 -0.00325 0.00356 0.00009 -0.00084 -0.00096 0.00127 -0.00157 -0.00911 -0.00104 -0.00422 -0.00032 -0.00254 -0.00901 0.00131 0.00102 0.00422 -0.00261 0.00011 0.00036 -0.00377 -0.00165 -0.00146 0.10865 -0.00018 -0.00050 -0.00019 0.00025 -0.00037 -0.00019 0.00008 0.00003 -1.52050 0.67075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32341 -0.00043 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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 0.74105 1.22735 0.97768 1.00888 1.07420 0.85846 1.79586 1.80086 1.79812 0.21165 0.21100 0.21172 0.66234 0.72507 0.68609 0.54574 0.68591 0.61659 1.13238 0.85935 0.95553 0.88809 1.18686 1.00345 1.25213 0.41596 0.22400 0.49771 1.13254 0.85916 0.97737 0.85032 1.06332 1.28571 1.02604 0.24347 0.45126 0.34851 1.15919 0.83130 0.82110 0.76712 1.00845 0.91046 1.18800 0.25809 0.18000 0.49275 1.17436 0.81416 0.72913 0.60892 0.86500 0.88655 0.88767 0.09427 0.16604 0.17467 1.17435 0.81413 0.73500 0.56387 0.86570 0.80894 0.92497 0.03382 0.01237 0.16137 1.17435 0.81423 0.71421 0.79373 0.87497 0.92125 0.83826 0.19818 0.19701 0.16588 1.17471 0.81389 0.81519 0.24001 0.86432 0.81525 0.73240 0.11134 0.09931 0.16680 1.17428 0.81441 0.72178 0.81209 0.88005 0.87155 0.93975 0.20596 0.18962 0.22836 0.51035 0.26681 0.51229 0.26310 0.50853 0.23026 0.50970 0.23615 0.50739 0.20002 0.49232 0.20525 0.50136 0.22820 0.50771 0.23816 0.50604 0.23745 0.50948 0.24201 0.47217 0.14860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C H H H H H H H H H H H 0.161430 -0.415456 -0.237705 -0.616473 -0.400776 -0.094502 -0.692076 0.166779 -0.837864 0.222845 0.224613 0.261218 0.254148 0.292583 0.302429 0.270438 0.254126 0.256508 0.248505 0.379230 0.00000 -7.53802034e-01 3.47952674e-01 7.64283517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9160 0.8844 1.9426 2.8683 -66.4384 -55.2948 -64.8655 -9.7418 -1.7052 -1.2715 -4.2388 6.9048 -2.6659 -9.7418 -1.7052 -1.2715 21.9135 -1.3501 17.9040 43.4208 -0.5246 1.8375 14.8946 -4.1470 8.4094 6.6325 -1807.5544 -376.1846 -221.9653 -83.9940 -72.3223 -42.7876 -4.7032 -61.3654 13.2361 -350.0936 -340.2611 -121.8482 1.2702 -9.7120 -10.5078 0 -799.8076411 9.101E-9 2.199E-5 -3.1514738,5.133522,-1.9820482,-7.2427659,-1.2677598,-0.9453137 C01 [X(C5H11N1O2S1)] -0.753802 0.3479527 0.7642835 @ -0.000027372 0.000027568 -0.000030902 -0.000003440 0.000045754 -0.000007801 0.000033057 -0.000003002 0.000016094 0.000042233 -0.000000606 -0.000020617 -0.000026623 -0.000055335 0.000008826 -0.000014744 0.000004455 0.000002427 0.000039615 0.000000511 0.000045359 -0.000037555 -0.000060562 -0.000034108 0.000017413 -0.000017903 -0.000009698 0.000001085 -0.000014010 0.000014020 0.000003365 0.000010578 0.000003764 -0.000001417 0.000013555 -0.000008424 -0.000005524 0.000003323 -0.000012156 -0.000002719 -0.000002920 -0.000023683 0.000017898 -0.000005649 0.000027360 -0.000024286 0.000009733 0.000016307 -0.000001285 0.000011479 0.000012159 -0.000006695 0.000024430 0.000001356 0.000004092 0.000022480 0.000020307 -0.000007101 -0.000013879 -0.000020593 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000174768 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.124 0 1 AuxInfo=1/0/N:9,5,7,6,8,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16172.inp" -scrdir="/scratch/" chk=000174768-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 000174768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 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 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 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| 0.000367 0.000075 0.053291 0.021935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.595375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.5391867944 120 272 120 40 40 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 0 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.090015 0.000000 5.563005 2.319569 0.000000 4.615414 3.623223 2.768833 0.000000 2.882104 3.137263 3.373045 2.555518 0.000000 3.454351 2.429019 2.473423 1.464394 1.575926 0.000000 1.897413 3.171297 4.273597 3.913993 1.539582 2.628537 0.000000 4.362586 1.400133 1.251141 2.405482 2.528965 1.524348 3.241179 0.000000 1.882930 5.675647 6.696448 5.208379 3.469382 4.411628 2.879299 5.617270 0.000000 3.851708 3.421321 3.146322 2.913377 1.109782 2.204071 2.181708 2.666989 4.311709 0.000000 3.008771 4.153052 4.208159 2.650297 1.107479 2.167521 2.178389 3.440662 2.996381 1.775283 0.000000 2.899871 2.526057 3.268185 2.120804 2.174230 1.106302 2.712765 2.148752 4.072907 3.079290 2.601782 0.000000 2.460530 4.090029 5.035763 4.738753 2.194988 3.577817 1.104456 4.140511 2.882200 2.465889 2.586571 3.777855 0.000000 2.419953 2.446045 3.960457 4.263892 2.197820 2.836383 1.102281 2.926045 3.808843 2.626610 3.100930 2.882130 1.793093 0.000000 5.444812 3.885426 2.382363 1.022692 3.030206 2.110575 4.468186 2.510226 6.021662 3.016610 3.223889 2.978104 5.198187 4.729810 0.000000 4.634261 4.477518 3.765892 1.020235 2.804809 2.117143 4.166471 3.344879 4.880537 3.265298 2.473501 2.538672 4.898990 4.732796 1.727015 0.000000 2.487873 6.095539 7.097945 5.861954 3.790897 5.001385 3.022189 6.078141 1.102224 4.419765 3.388397 4.825476 2.609347 3.934834 6.569498 5.583872 0.000000 2.434331 6.435187 7.582219 5.959888 4.467767 5.223447 3.848602 6.456949 1.101267 5.369928 3.968188 4.712655 3.905592 4.676657 6.843286 5.561858 1.798611 0.000000 2.502243 5.748712 6.401590 4.581877 3.162596 4.060465 3.094787 5.422066 1.101717 3.972996 2.388730 3.859679 3.184011 4.137026 5.373925 4.097287 1.809029 1.796508 0.000000 5.005269 0.996432 2.392113 4.337819 3.972408 3.292443 3.990521 1.966692 6.611106 4.056783 5.025524 3.484074 4.800310 3.145261 4.417749 5.264684 6.964925 7.383048 6.706304 0.000000 C5H11NO2S 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 0 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,2,3,1/CRV:5.3,8.1/rA:20SOO1NCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s1s5;s2s3s6;s1;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.4305036 0.6897816 0.6009690 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= 3240 NPrTT= 15797 LenC2= 3064 LenP2D= 10498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.39D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -799.551002712071 -799.514648800584 0.036353911487 -799.712605728555 -0.197956927972 -799.502137994848 0.210467733707 -799.784010298178 -0.281872303329 -799.806779895682 -0.022769597505 -799.807485912348 -0.000706016665 -799.807527905083 -0.000041992736 -799.807531391603 -0.000003486520 -799.807657539660 -0.000126148057 -799.807657647766 -0.000000108106 -799.807657706045 -0.000000058279 -799.807657748499 -0.000000042454 -799.807657774776 -0.000000026277 -799.807657774965 -0.000000000189 -799.807657774986 -0.000000000021 -799.807657774991 -0.000000000005 -799.807657775 17 7.968359209321e+02 -2.970802564835e+03 8.316197993337e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27394596. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27387710. 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= 7260 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= 5.08D-15 1.59D-09 XBig12= 1.18D+02 4.54D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 5.36D+01 2.92D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 5.86D-02 3.84D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 2.48D-05 6.48D-04. 32 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 1.82D-09 4.35D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 1.04D-13 5.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.623 -4.821 80.425 6.609 1.997 65.801 164.444 -3.323 134.497 22.684 10.987 114.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT440.800S 2017-09-22T16:19:49.000+02:00 -88.07391 -18.81958 -18.77440 -13.97401 -10.04254 -9.95078 -9.92623 -9.91878 -9.91370 -7.67449 -5.69804 -5.69324 -5.68313 -1.02493 -0.94453 -0.81269 -0.73599 -0.68785 -0.64451 -0.59567 -0.54967 -0.52044 -0.48098 -0.43722 -0.42473 -0.40697 -0.39775 -0.39400 -0.38116 -0.37358 -0.36241 -0.34953 -0.33313 -0.32923 -0.30621 -0.28149 -0.26777 -0.24190 -0.19162 -0.17490 -0.05737 0.01022 0.01996 0.03202 0.06610 0.08342 0.10770 0.11650 0.12365 0.13522 0.14793 0.15389 0.16189 0.16860 0.18018 0.19649 0.20320 0.21962 0.22281 0.25937 0.26655 0.27275 0.28950 0.29596 0.31842 0.32002 0.33142 0.37521 0.38482 0.39634 0.43301 0.43869 0.46255 0.47119 0.48220 0.52244 0.53347 0.58637 0.59504 0.61105 0.63459 0.64001 0.67153 0.69880 0.76163 0.79603 0.80532 0.81849 0.84479 0.85642 0.91826 0.94232 0.96719 0.99197 1.01229 1.04826 1.05052 1.07577 1.10590 1.13241 1.14547 1.21580 1.24354 1.30409 1.43181 1.60100 1.70351 5.14996 5.16685 5.21413 7.38285 22.37510 22.50677 22.54654 22.62195 22.64869 31.48792 41.45098 41.52374 191.61572 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 S O O N C C C C C H H H H H H H H H H H 0.161402 -0.415452 -0.237659 -0.616440 -0.400707 -0.094481 -0.692040 0.166729 -0.837985 0.222808 0.224597 0.261203 0.254130 0.292568 0.302421 0.270428 0.254168 0.256536 0.248543 0.379231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N C C C C C 0.161402 -0.036221 -0.237659 -0.043591 0.046698 0.166721 -0.145342 0.166729 -0.078737 0.00000 -6.91545448e-01 2.96988671e-01 8.40845237e-01 1.04623043e+02 -4.82087301e+00 8.04246122e+01 6.60871000e+00 1.99729584e+00 6.58009548e+01 -14.0074 -6.9637 -0.0020 -0.0019 0.0013 13.9251 35.1145 41.1411 62.3912 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 34.6691 40.0895 61.9704 101.2365 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