Gaussian 09 GINC-KIMIK2031 CBGUSER 000280848 EM64L-G09RevD.01 24-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 157.08706099999995 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:8.4,9.1/rA:21S1P4OONCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17135.inp" -scrdir="/scratch/" chk=000280848.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 000280848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 2 0 0 0 0 1 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 (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 2 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 9 6 7 10 11 12 13 14 15 16 17 18 19 20 21 1.9094 1.6661 1.6517 1.7522 1.4481 1.4489 1.4912 1.4905 1.1055 1.1063 1.1054 1.1055 1.1086 1.1036 1.0997 1.097 1.0996 1.0965 1.0975 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 6 5 5 5 10 10 11 5 5 5 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 2 2 2 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 116.5064 108.6254 120.0747 104.3193 99.9293 105.8376 114.6481 116.3104 111.1976 112.2389 112.5571 115.5468 110.4219 108.5106 108.2457 107.2741 106.4216 108.425 110.2182 115.3808 106.5056 107.358 108.5581 102.0011 111.3676 111.339 110.2816 110.0075 111.4639 111.5054 110.8428 102.0813 111.3746 110.3937 110.2863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 6 7 6 7 6 7 16 17 18 19 20 21 10 11 12 10 11 12 13 14 15 13 14 15 41.7012 -78.0107 172.6824 179.6541 -55.4496 49.4659 -43.093 83.9981 -171.771 -44.68 80.1304 -152.7786 178.8967 61.2702 -63.8078 56.9469 -67.7459 174.8102 66.8461 -56.4016 -172.6828 -60.071 176.6814 60.4001 169.5767 53.357 -70.0184 -64.0639 179.7164 56.3409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17614 LenC2= 3596 LenP2D= 11714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.38D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00225 0.00364 0.00469 0.00875 0.01124 0.01383 0.02483 0.06983 0.07007 0.07418 0.07503 0.08844 0.10058 0.10170 0.10631 0.10681 0.11577 0.13072 0.15388 0.15911 0.15932 0.15990 0.16000 0.16007 0.16016 0.16064 0.16087 0.16187 0.16356 0.16632 0.17735 0.19258 0.20649 0.22061 0.23232 0.25037 0.28306 0.32597 0.32701 0.32924 0.33008 0.33090 0.33123 0.33251 0.33298 0.33590 0.33725 0.33770 0.33838 0.34004 0.34051 0.34632 0.36798 0.38851 0.41146 0.43674 RFO step: Lambda=-4.34751060D-08. 1 2 3 0.00176929 0.00000264 0.00000000 0.00000263 0.00000072 0.00000072 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 A35 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 3.90574 3.30017 3.28960 3.30707 2.79341 2.80466 2.80174 2.79689 2.09897 2.08386 2.08844 2.08893 2.07877 2.10012 2.08004 2.08695 2.09001 2.08629 2.08791 2.08012 2.02956 1.92481 2.14064 1.85043 1.70150 1.78025 2.06772 2.06322 2.01351 2.07807 2.00186 1.96221 1.91963 1.89425 1.89455 1.89830 1.89370 1.88873 1.91380 1.96232 1.89388 1.89377 1.90998 1.83410 1.92459 1.93570 1.92491 1.92988 1.91360 1.92514 1.93850 1.82385 1.91498 1.92666 1.93330 0.46493 -1.68118 2.77240 -2.97447 -0.76352 1.00830 -1.07559 1.41018 2.97479 -0.82263 1.08613 -2.71129 -2.76653 1.44245 -0.68066 1.27089 -0.85623 -2.94157 1.47175 -0.64159 -2.71081 -1.04287 3.12698 1.05775 2.76162 0.69876 -1.43023 -1.03164 -3.09450 1.05970 0.00000 0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 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 -0.00028 0.00013 0.00015 0.00004 -0.00014 -0.00016 0.00001 -0.00011 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00004 0.00005 0.00017 -0.00006 -0.00010 -0.00015 0.00009 0.00003 -0.00021 0.00026 -0.00009 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00009 0.00016 -0.00003 -0.00010 -0.00006 0.00007 0.00001 0.00006 -0.00013 -0.00004 0.00003 0.00018 0.00014 0.00035 -0.00032 -0.00029 -0.00046 0.00066 0.00057 0.00058 0.00049 0.00070 0.00062 0.00143 0.00146 0.00136 0.00009 0.00020 0.00012 -0.00013 -0.00018 -0.00017 -0.00018 -0.00022 -0.00022 -0.00080 -0.00079 -0.00078 -0.00093 -0.00092 -0.00091 0.00007 0.00011 0.00014 -0.00009 -0.00006 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00006 -0.00024 0.00006 0.00012 -0.00009 0.00014 -0.00002 -0.00004 0.00006 0.00009 0.00014 -0.00005 -0.00002 -0.00003 0.00004 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00036 -0.00033 -0.00012 0.00003 -0.00002 0.00008 -0.00005 0.00005 0.00002 0.00007 -0.00003 -0.00007 -0.00030 -0.00011 -0.00026 -0.00031 -0.00031 -0.00032 0.00049 0.00098 0.00044 0.00094 0.00032 0.00081 0.00194 0.00186 0.00206 0.00051 0.00042 0.00046 0.00036 0.00035 0.00037 -0.00010 -0.00010 -0.00009 -0.00040 -0.00042 -0.00040 0.00007 0.00005 0.00006 -0.00021 0.00023 0.00029 -0.00005 -0.00020 -0.00014 0.00002 -0.00008 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00005 0.00003 0.00001 0.00002 0.00010 -0.00020 0.00023 0.00005 -0.00019 -0.00001 0.00007 -0.00002 -0.00015 0.00035 0.00006 -0.00004 -0.00003 -0.00006 0.00007 0.00003 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00003 0.00031 -0.00023 0.00004 0.00000 -0.00012 0.00002 0.00002 0.00007 0.00009 -0.00006 -0.00007 -0.00004 -0.00012 0.00003 0.00009 -0.00063 -0.00060 -0.00079 0.00114 0.00155 0.00103 0.00143 0.00102 0.00143 0.00337 0.00331 0.00342 0.00061 0.00063 0.00058 0.00023 0.00018 0.00020 -0.00028 -0.00032 -0.00030 -0.00120 -0.00120 -0.00118 -0.00087 -0.00087 -0.00085 3.90553 3.30041 3.28989 3.30702 2.79321 2.80452 2.80176 2.79681 2.09895 2.08387 2.08845 2.08894 2.07878 2.10012 2.08008 2.08694 2.09005 2.08632 2.08792 2.08014 2.02966 1.92461 2.14088 1.85048 1.70131 1.78024 2.06779 2.06320 2.01337 2.07841 2.00192 1.96217 1.91960 1.89420 1.89462 1.89833 1.89372 1.88875 1.91378 1.96235 1.89389 1.89376 1.90996 1.83442 1.92436 1.93574 1.92491 1.92976 1.91362 1.92516 1.93857 1.82394 1.91491 1.92658 1.93327 0.46481 -1.68114 2.77249 -2.97510 -0.76411 1.00751 -1.07444 1.41173 2.97582 -0.82120 1.08715 -2.70986 -2.76316 1.44577 -0.67724 1.27149 -0.85560 -2.94099 1.47197 -0.64141 -2.71061 -1.04315 3.12665 1.05745 2.76042 0.69756 -1.43141 -1.03250 -3.09537 1.05885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.007346 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.602351e-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 2 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 9 6 7 10 11 12 13 14 15 16 17 18 19 20 21 2.0668 1.7464 1.7408 1.75 1.4782 1.4842 1.4826 1.4801 1.1107 1.1027 1.1052 1.1054 1.1 1.1113 1.1007 1.1044 1.106 1.104 1.1049 1.1008 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 1 1 1 3 3 4 2 2 2 2 6 5 5 5 10 10 11 5 5 5 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 2 2 2 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 116.2854 110.2833 122.6499 106.0217 97.4887 102.0008 118.4715 118.2137 115.3659 119.0644 114.6984 112.4265 109.9864 108.5327 108.5495 108.7645 108.5009 108.216 109.6524 112.4326 108.5115 108.5052 109.434 105.0865 110.271 110.9073 110.2894 110.5741 109.6411 110.3023 111.0678 104.499 109.7201 110.3893 110.7701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 7 7 7 2 2 2 6 6 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 6 7 6 7 6 7 16 17 18 19 20 21 10 11 12 10 11 12 13 14 15 13 14 26.6387 -96.3242 158.8467 -170.4248 -43.7463 57.7712 -61.6265 80.7972 170.4431 -47.1332 62.2308 -155.3455 -158.5103 82.6465 -38.9991 72.8164 -49.0583 -168.5396 84.3248 -36.7603 -155.3182 -59.7522 179.1626 60.6047 158.229 40.0359 -81.9461 -59.1085 -177.3016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.08706099999995 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:8.4,9.1/rA:21S1P4OONCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.909350 0.000000 3.043226 1.666144 0.000000 2.896250 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0.40547 -0.94661 0.01617 0.18286 -0.51618 0.50006 0.24761 -0.09296 0.62174 0.15554 -0.09691 0.09932 0.30784 0.18849 -0.11030 -0.12740 0.00319 -0.15975 -0.10401 -0.19379 -0.01172 0.17763 -0.09277 -0.12612 0.09292 -0.42431 0.06340 0.53222 -0.12479 0.28711 -0.24449 0.16511 -1.35282 -0.12317 -0.08978 0.25369 0.96151 -0.68449 -0.62384 0.66904 0.75547 -0.42215 -0.00027 1.87681 0.05067 0.37779 -0.28385 -0.38326 0.11724 -0.11989 0.06953 0.04854 -0.02596 -0.02596 0.00715 0.02036 0.04186 0.07170 0.04187 0.07801 0.09815 -0.16942 -0.00776 0.00455 -0.02404 -0.00303 0.01423 0.00880 -0.00001 -0.00002 0.00005 -0.00006 0.00004 0.00003 -0.00041 0.00001 0.00004 -0.00018 -0.00028 -0.00007 0.00001 -0.00002 -0.00021 -0.00016 0.00016 0.01054 0.01609 -0.00639 -0.03795 -0.00606 0.00443 0.12133 0.01194 0.01873 -0.01060 -0.01062 -0.08129 0.04195 -0.06183 0.12012 0.13336 0.06973 -0.00984 -0.01502 -0.09174 -0.06683 -0.09361 0.10555 -0.05270 -0.02769 -0.00058 -0.02002 0.01796 -0.01139 0.01807 0.00218 -0.02984 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-0.04937 -0.08249 0.10041 -0.02825 -0.01574 0.01884 -0.01949 0.03685 0.04368 0.03158 0.06484 -0.20663 -0.31000 0.01273 0.05031 -0.21405 0.09878 -0.25071 0.36282 1.54200 0.17433 0.96138 -0.16747 -0.21404 -0.44482 0.30678 0.73556 -0.55135 0.13400 0.56091 -0.01894 0.39210 -0.27244 -0.68323 0.16312 -0.44099 -0.28253 0.49424 0.15742 -0.35965 -0.29973 -0.02758 -0.91056 -0.47278 -0.90113 -0.00130 0.14452 -0.02034 0.21722 0.35517 -0.62796 0.11851 0.01258 0.11586 0.64442 -0.35221 -0.02759 -1.14895 -0.14893 0.34221 0.01061 -0.21727 -1.22701 0.24087 -0.01395 0.04181 0.30444 -1.09060 -1.05194 -1.11175 -0.48047 -0.81444 0.18432 0.03694 -0.19471 -0.41547 -0.16077 0.05608 -0.05435 -0.00048 -0.00154 -0.08180 -0.06911 -0.06069 0.04129 0.06204 -0.09085 0.02190 0.01480 -0.02083 0.05531 -0.01327 -0.01115 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|21 H 1S|2S 0.74107 1.22732 0.97753 1.00964 1.06578 0.93634 1.80459 1.79955 1.79325 0.21032 0.21094 0.21197 0.77190 0.71356 0.63562 0.87134 0.68170 0.53146 0.74226 1.22728 0.95414 1.02571 1.02063 0.39361 1.83086 1.83070 1.83192 0.16535 0.16477 0.16274 0.57301 0.57771 0.62255 0.40931 0.35220 0.31095 1.13232 0.85946 0.92942 0.95169 1.03277 1.26904 1.14342 0.28418 0.46972 0.42833 1.13237 0.85936 0.93623 0.94363 1.27031 1.02562 1.14180 0.49838 0.24663 0.38771 1.15949 0.83085 0.82657 0.83026 0.90924 1.09709 0.98836 0.18150 0.36065 0.21408 1.17428 0.81437 0.73215 0.68721 0.84141 0.94746 0.88715 0.13122 0.22002 0.16001 1.17427 0.81438 0.73137 0.69377 0.95449 0.85406 0.86899 0.21560 0.13858 0.15806 1.17434 0.81435 0.74985 0.66065 0.71982 0.94644 0.97691 0.06576 0.17726 0.19694 1.17433 0.81430 0.75083 0.66614 0.98296 0.83011 0.83476 0.19778 0.12367 0.11558 0.50830 0.24791 0.50947 0.24125 0.51055 0.25470 0.51097 0.25726 0.50531 0.21865 0.51171 0.26131 0.51342 0.25115 0.51471 0.24715 0.50990 0.23918 0.51462 0.25060 0.51292 0.24093 0.51328 0.25312 -0.4573 1.0271 3.3218 3.5069 -60.1624 -67.9365 -78.5342 -0.8695 2.5987 -2.2786 8.7153 0.9412 -9.6565 -0.8695 2.5987 -2.2786 -4.0845 34.5170 58.0768 3.9175 2.2470 20.4848 -7.5108 8.0621 21.4925 3.0325 -839.4048 -609.6667 -607.1787 -2.8919 19.8854 26.8859 -40.8481 16.2983 -46.9146 -242.7463 -243.5235 -212.0695 -20.3277 9.3127 4.9481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.08706099999995 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:8.4,9.1/rA:21S1P4OONCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.066828 0.000000 3.243216 1.746377 0.000000 3.129955 1.740782 2.785368 0.000000 3.352186 1.750027 2.628509 2.712889 0.000000 3.854739 2.735653 4.024208 3.180434 1.482615 0.000000 4.102144 2.787413 2.982573 4.073241 1.480051 2.494489 0.000000 3.485699 2.774215 1.478211 3.682506 4.010284 5.352370 4.252987 0.000000 4.521937 2.770545 3.147782 1.484162 3.182479 3.713129 4.398782 4.160265 0.000000 3.745624 3.207531 4.591629 3.922593 2.165260 1.110728 2.801047 5.790390 4.692913 0.000000 3.816652 2.785112 4.268529 2.643574 2.128802 1.102734 3.436422 5.519439 3.250250 1.796953 0.000000 4.940009 3.644810 4.679174 3.933549 2.112135 1.105157 2.745315 6.097418 4.105954 1.801341 1.791877 0.000000 5.133406 3.685813 3.819901 4.696892 2.106029 2.728208 1.105412 5.158184 4.750813 3.132798 3.722825 2.512944 0.000000 4.252643 2.877036 2.410117 4.239565 2.120316 3.431295 1.100036 3.544114 4.460637 3.809336 4.240819 3.723860 1.790017 0.000000 4.004740 3.246664 3.639643 4.714770 2.163548 2.807970 1.111335 4.709242 5.283077 2.658259 3.810695 3.166452 1.799116 1.805173 0.000000 4.432116 3.642532 2.060011 4.616614 4.573268 6.007669 4.499294 1.100708 4.881499 6.452380 6.307660 6.640381 5.310541 3.587867 4.965062 0.000000 3.903219 3.205785 2.129768 3.596518 4.612261 5.860034 5.094116 1.104365 3.960191 6.390805 5.835887 6.611372 5.946835 4.452629 5.637622 1.809479 0.000000 2.878642 2.877190 2.138959 4.009592 4.239769 5.467566 4.458289 1.105984 4.806733 5.704266 5.645125 6.331799 5.480160 3.867624 4.663785 1.813937 1.806632 0.000000 4.855366 3.118310 2.899237 2.135100 3.754494 4.574759 4.754968 3.666680 1.104017 5.528774 4.246505 4.971990 5.153028 4.555929 5.683608 4.273720 3.302458 4.481755 0.000000 4.889386 2.942206 3.268141 2.145324 2.708241 3.196201 3.794908 4.530813 1.104873 4.272149 2.947595 3.339296 3.931440 3.955711 4.764901 5.108680 4.553853 5.209243 1.806316 0.000000 5.178631 3.655611 4.208206 2.057286 4.052810 4.270835 5.355978 5.115760 1.100751 5.235983 3.576019 4.597027 5.637892 5.513725 6.205241 5.881070 4.775792 5.714086 1.810327 1.815204 0.000000 1.1524599 0.9732721 0.8853097 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17614 LenC2= 3572 LenP2D= 11538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.75D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1103.19801494450 -1103.26034724008 -0.062332295572 -1103.44609594704 -0.185748706965 -1103.44468774964 0.001408197405 -1103.45870534606 -0.014017596420 -1103.45900636077 -0.000301014718 -1103.45904529821 -0.000038937436 -1103.45905092420 -0.000005625988 -1103.45917326032 -0.000122336118 -1103.45917350567 -0.000000245352 -1103.45917345341 0.000000052258 -1103.45917362590 -0.000000172492 -1103.45917362854 -0.000000002639 -1103.45917362869 -0.000000000154 -1103.45917362873 -0.000000000040 -1103.45917362872 0.000000000012 -1103.45917363 16 1.100396948201e+03 -4.073187917580e+03 1.137289535030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79901310e-01 4.04083143e-01 1.30689746e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 15 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000489984 -0.048264584 -0.066356364 -0.030428273 0.009268261 0.023613197 0.004131879 -0.002048551 0.025122900 0.008455322 0.024489281 -0.010027804 -0.006970578 -0.011079207 -0.000739690 -0.007072442 0.012648401 0.003393162 -0.001869906 0.004722682 0.018596656 0.013781841 -0.009548744 0.015897428 0.007196542 0.023452703 -0.002511761 0.003979684 -0.004932773 -0.000691206 0.002107285 -0.002187470 0.000274875 0.001430809 -0.000218244 0.002351761 -0.000969861 0.001604293 -0.001559834 -0.002517749 0.001540539 -0.005349178 0.000301612 -0.002427763 -0.006732680 0.006234951 -0.001931738 -0.001703569 0.003084022 0.002040953 -0.004210433 0.000501358 -0.000831145 -0.003498191 0.000955957 -0.001150095 0.005280481 -0.002468310 0.000357286 0.003850739 0.000625840 0.004495914 0.004999513 0.066356364 0.013785475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1103.48448740049 -1103.48452368389 -0.000036283402 -1103.48455320156 -0.000029517670 -1103.48455339364 -0.000000192077 -1103.48455338457 0.000000009067 -1103.48455353635 -0.000000151781 -1103.48455354893 -0.000000012584 -1103.48455354967 -0.000000000733 -1103.48455354976 -0.000000000095 -1103.48455354975 0.000000000013 -1103.48455354978 -0.000000000032 -1103.48455355 11 1.099581597018e+03 -4.019201998538e+03 1.110909498470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.048537 -76.492805 -18.795933 -18.788066 -14.026639 -9.950307 -9.946273 -9.931160 -9.928358 -7.649210 -6.462683 -5.675647 -5.662176 -5.661269 -4.679856 -4.678529 -4.677849 -0.958756 -0.925956 -0.848451 -0.688833 -0.658174 -0.633222 -0.620271 -0.592636 -0.510636 -0.459911 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22.049121 15.959366 15.958941 15.958262 15.958305 18.392813 15.608548 17.448247 17.469075 17.470356 14.674532 14.673755 14.676010 2.487193 2.669822 1.910721 2.018149 1.451341 1.756257 1.887466 1.723482 1.978931 1.690815 1.448316 1.277561 1.310176 1.274576 1.230469 1.181018 1.304379 1.757929 1.040380 1.293666 1.523168 1.952035 2.181210 2.130658 2.236514 1.733811 1.799041 1.778526 3.167899 2.449606 2.345207 2.184498 1.893966 1.357242 1.739608 1.420527 1.360095 1.189346 1.210813 1.104852 0.985552 1.172494 1.203662 1.212921 1.309816 1.329231 1.336900 1.540604 1.135701 1.450754 1.507439 1.391545 1.390570 1.269980 1.797580 1.429168 2.273879 1.250816 2.519838 2.594438 2.561890 2.627736 2.390698 2.294330 2.306047 2.629716 2.658675 2.631549 2.568155 2.375310 2.742315 2.646564 2.660353 2.829325 2.972106 2.864889 2.896687 2.875752 3.011665 2.960029 2.709881 2.862420 2.676263 2.661871 2.707893 2.566779 2.611788 2.669275 2.609213 2.659815 2.678351 2.867283 2.714243 3.785959 4.874117 5.277547 11.860440 11.527082 11.485011 13.830951 13.840553 13.713851 25.410809 29.514014 57.390311 57.389836 57.390470 57.396344 80.074350 105.852812 105.845042 431.446756 494.969324 1.099581597018D+03 PT1236S 2018-03-24T08:58:57.000+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 21 S P O O N C C C C H H H H H H H H H H H H -0.193868 0.804310 -0.500352 -0.442031 -0.398072 -0.595284 -0.603573 -0.482313 -0.490453 0.243792 0.249281 0.234759 0.231770 0.276039 0.226984 0.235427 0.238136 0.250915 0.234783 0.246157 0.233595 0.00000 -9.95031 -9.94627 -9.93116 -9.92836 -7.64921 -6.46268 -5.67565 -5.66218 -5.66127 -4.67986 -4.67853 -4.67785 -0.95876 -0.92596 -0.84845 -0.68883 -0.65817 -0.63322 -0.62027 -0.59264 -0.51064 -0.45991 -0.45731 -0.42135 -0.41512 -0.40711 -0.39640 -0.39276 -0.38961 -0.36708 -0.36003 -0.34269 -0.34010 -0.30781 -0.28277 -0.25732 -0.24663 -0.21520 -0.20538 -0.19169 -0.05869 -0.01828 0.00594 0.03785 0.07410 0.08626 0.09077 0.10101 0.10746 0.11532 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125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.04854 -76.49280 -18.79593 -18.78807 -14.02664 -9.95031 -9.94627 -9.93116 -9.92836 -7.64921 -6.46268 -5.67565 -5.66218 -5.66127 -4.67986 -4.67853 -4.67785 -0.95876 -0.92596 -0.84845 -0.68883 -0.65817 -0.63322 -0.62027 -0.59264 -0.51064 -0.45991 -0.45731 -0.42135 -0.41512 -0.40711 -0.39640 -0.39276 -0.38961 -0.36708 -0.36003 -0.34269 -0.34010 -0.30781 -0.28277 -0.25732 -0.24663 -0.21520 -0.20538 -0.19169 -0.05869 -0.01828 0.00594 0.03785 0.07410 0.08626 0.09077 0.10101 0.10746 0.11532 0.12471 0.14961 0.15765 0.16351 0.16858 0.17472 0.18306 0.18621 0.19513 0.20555 0.21452 0.22241 0.24822 0.25012 0.26899 0.27939 0.29524 0.31295 0.32527 0.33990 0.34845 0.36223 0.45650 0.48863 0.50860 0.52646 0.54857 0.56582 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|21 H 1S|2S 0.74113 1.22723 0.97875 1.00930 1.07830 0.92327 1.80497 1.79712 1.79113 0.21103 0.21201 0.21303 0.76612 0.67002 0.59260 0.93113 0.70725 0.58988 0.74232 1.22720 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-0.244288 0.895853 -0.500747 -0.463329 -0.449822 -0.573741 -0.576477 -0.475517 -0.477652 0.234076 0.255558 0.230869 0.228454 0.268826 0.223238 0.236000 0.231559 0.247639 0.233257 0.241132 0.235112 0.00000 -3.33167337e-01 4.50583509e-01 1.51356463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8468 1.1453 3.8471 4.1023 -60.4733 -66.9850 -79.5695 -1.6478 2.7100 -2.6988 8.5360 2.0243 -10.5602 -1.6478 2.7100 -2.6988 -9.9930 46.4145 73.4734 0.7328 3.9661 27.4988 -12.4743 10.1045 29.1476 0.2484 -853.7386 -696.5232 -681.8880 22.6279 39.5915 52.4869 -53.5823 31.9074 -56.1072 -261.2783 -259.5600 -237.9994 -23.0084 17.7161 9.9389 0 -1103.4845535 4.417E-9 2.272E-5 6.3462802,1.5049834,-7.8512635,-1.2250898,2.0147999,-2.0065091 C01 [X(C4H12N1O2P1S1)] -0.3331673 0.4505835 1.5135646 @ 0.000007445 0.000009280 -0.000002846 -0.000065354 -0.000073977 -0.000026460 0.000064606 0.000014433 0.000045062 0.000056421 0.000040549 -0.000020260 0.000000483 -0.000011826 0.000019777 -0.000019138 -0.000017614 -0.000041245 -0.000000702 0.000007812 0.000011882 -0.000049803 0.000001658 0.000018124 -0.000031410 -0.000006954 -0.000015671 0.000015546 -0.000009257 0.000000654 0.000011332 -0.000010153 -0.000009030 0.000005752 -0.000005109 -0.000005973 -0.000004803 0.000009087 -0.000006485 0.000003871 0.000008906 0.000001761 0.000002502 -0.000000301 0.000009619 0.000002300 0.000003972 0.000023774 0.000000783 0.000010975 0.000020904 0.000007872 0.000008495 0.000011766 -0.000002060 0.000007687 -0.000009120 -0.000002604 0.000006197 -0.000014103 -0.000003040 0.000006140 -0.000012131 157.08706099999995 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:8.4,9.1/rA:21S1P4OONCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000280848 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C4H12NO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.08706099999995 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:8.4,9.1/rA:21S1P4OONCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28348.inp" -scrdir="/scratch/" chk=000280848-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 000280848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 31 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 0 1 0 0 2 0 0 0 0 1 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 (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| 0.000311 0.000084 0.135383 0.037335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.218144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.2263200652 130 288 130 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.08706099999995 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:8.4,9.1/rA:21S1P4OONCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.066828 0.000000 3.243217 1.746377 0.000000 3.129956 1.740782 2.785368 0.000000 3.352187 1.750027 2.628509 2.712889 0.000000 3.854740 2.735652 4.024208 3.180434 1.482615 0.000000 4.102144 2.787413 2.982573 4.073240 1.480051 2.494490 0.000000 3.485699 2.774215 1.478211 3.682506 4.010285 5.352370 4.252987 0.000000 4.521937 2.770545 3.147782 1.484161 3.182478 3.713128 4.398781 4.160265 0.000000 3.745625 3.207531 4.591629 3.922593 2.165260 1.110728 2.801047 5.790390 4.692912 0.000000 3.816653 2.785112 4.268529 2.643574 2.128801 1.102733 3.436423 5.519439 3.250249 1.796953 0.000000 4.940009 3.644809 4.679174 3.933549 2.112134 1.105157 2.745315 6.097418 4.105953 1.801341 1.791877 0.000000 5.133406 3.685812 3.819901 4.696892 2.106028 2.728208 1.105413 5.158184 4.750812 3.132798 3.722825 2.512943 0.000000 4.252643 2.877036 2.410117 4.239565 2.120316 3.431295 1.100035 3.544114 4.460637 3.809335 4.240819 3.723860 1.790017 0.000000 4.004740 3.246664 3.639644 4.714770 2.163549 2.807971 1.111336 4.709242 5.283077 2.658258 3.810695 3.166452 1.799117 1.805174 0.000000 4.432116 3.642532 2.060010 4.616614 4.573268 6.007669 4.499293 1.100708 4.881499 6.452380 6.307660 6.640381 5.310540 3.587866 4.965062 0.000000 3.903219 3.205785 2.129768 3.596519 4.612261 5.860035 5.094116 1.104365 3.960192 6.390805 5.835887 6.611372 5.946835 4.452629 5.637623 1.809480 0.000000 2.878642 2.877190 2.138958 4.009592 4.239768 5.467565 4.458288 1.105983 4.806732 5.704266 5.645124 6.331798 5.480159 3.867623 4.663784 1.813937 1.806632 0.000000 4.855366 3.118310 2.899237 2.135099 3.754494 4.574759 4.754968 3.666680 1.104017 5.528773 4.246504 4.971990 5.153027 4.555928 5.683608 4.273720 3.302458 4.481754 0.000000 4.889387 2.942207 3.268141 2.145323 2.708241 3.196202 3.794908 4.530813 1.104873 4.272149 2.947594 3.339296 3.931440 3.955711 4.764901 5.108680 4.553853 5.209243 1.806316 0.000000 5.178632 3.655611 4.208206 2.057285 4.052809 4.270835 5.355978 5.115760 1.100752 5.235983 3.576018 4.597027 5.637891 5.513725 6.205241 5.881070 4.775792 5.714085 1.810327 1.815204 0.000000 C4H12NO2PS 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 0 157.08706099999995 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(6,7)/CRV:8.4,9.1/rA:21S1P4OONCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s5;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1524599 0.9732720 0.8853096 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17614 LenC2= 3572 LenP2D= 11538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.75D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1103.20849100541 -1103.24170726347 -0.033216258067 -1103.46616866693 -0.224461403461 -1103.46385925719 0.002309409744 -1103.48190724732 -0.018047990135 -1103.48430674005 -0.002399492721 -1103.48449653217 -0.000189792123 -1103.48452597235 -0.000029440179 -1103.48452756342 -0.000001591077 -1103.48447520590 0.000052357528 -1103.48447534625 -0.000000140358 -1103.48447561585 -0.000000269593 -1103.48447585942 -0.000000243571 -1103.48447587126 -0.000000011837 -1103.48447587240 -0.000000001147 -1103.48447587259 -0.000000000188 -1103.48447587260 -0.000000000010 -1103.48447587260 0.000000000005 -1103.48447587 18 1.099581954514e+03 -4.019202696843e+03 1.110909946391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.80D-15 1.52D-09 XBig12= 1.43D+02 5.14D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.80D-15 1.52D-09 XBig12= 3.87D+01 1.62D+00. 63 vectors produced by pass 2 Test12= 5.80D-15 1.52D-09 XBig12= 1.65D-01 5.57D-02. 63 vectors produced by pass 3 Test12= 5.80D-15 1.52D-09 XBig12= 9.83D-05 1.04D-03. 33 vectors produced by pass 4 Test12= 5.80D-15 1.52D-09 XBig12= 5.18D-09 7.22D-06. 4 vectors produced by pass 5 Test12= 5.80D-15 1.52D-09 XBig12= 3.08D-13 8.45D-08. 1 vectors produced by pass 6 Test12= 5.80D-15 1.52D-09 XBig12= 9.97D-17 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.768 -7.775 100.637 -4.721 9.156 90.798 167.486 -36.400 189.540 -25.269 42.229 174.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.200S 2018-03-24T09:01:13.000+01:00 -88.04851 -76.49279 -18.79590 -18.78806 -14.02663 -9.95031 -9.94627 -9.93116 -9.92837 -7.64919 -6.46268 -5.67563 -5.66215 -5.66125 -4.67985 -4.67852 -4.67784 -0.95875 -0.92595 -0.84846 -0.68883 -0.65818 -0.63322 -0.62027 -0.59264 -0.51063 -0.45991 -0.45731 -0.42136 -0.41513 -0.40710 -0.39640 -0.39275 -0.38961 -0.36708 -0.36004 -0.34270 -0.34010 -0.30781 -0.28276 -0.25730 -0.24662 -0.21520 -0.20535 -0.19169 -0.05868 -0.01825 0.00595 0.03785 0.07411 0.08627 0.09076 0.10100 0.10745 0.11532 0.12472 0.14959 0.15767 0.16349 0.16858 0.17472 0.18306 0.18620 0.19512 0.20554 0.21452 0.22245 0.24822 0.25012 0.26899 0.27933 0.29524 0.31295 0.32527 0.33989 0.34845 0.36223 0.45658 0.48869 0.50871 0.52644 0.54858 0.56588 0.58132 0.61448 0.62784 0.65031 0.66149 0.70119 0.74282 0.80342 0.84079 0.86303 0.87523 0.88460 0.92344 0.94241 0.98516 0.99163 1.02154 1.03693 1.05590 1.06671 1.08925 1.09873 1.11680 1.13256 1.13631 1.15123 1.22912 1.32690 1.50235 1.68802 4.63118 4.67498 4.72627 5.14017 5.15809 5.22763 6.25223 7.29852 22.48794 22.50047 22.52182 22.57326 31.45799 41.42755 41.51711 166.61636 191.48668 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 S P O O N C C C C H H H H H H H H H H H H -0.244451 0.896173 -0.500825 -0.463392 -0.449702 -0.573834 -0.576580 -0.475485 -0.477704 0.234109 0.255562 0.230890 0.228479 0.268824 0.223280 0.235971 0.231557 0.247621 0.233253 0.241154 0.235102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S P O O N C C C C -0.244451 0.896173 -0.500825 -0.463392 -0.449702 0.146727 0.144003 0.239664 0.231805 0.00000 -7.15735012e-01 7.48223173e-01 1.23837765e+00 1.03768325e+02 -7.77529425e+00 1.00636589e+02 -4.72103444e+00 9.15555140e+00 9.07976926e+01 -15.6012 -2.4799 -0.0030 -0.0016 0.0003 7.6611 45.3649 57.1266 65.3168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3533 56.1817 64.6311 88.2904 91.7191 105.9260 145.3146 166.1741 188.2334 198.1215 206.5351 262.3258 299.4238 319.9614 358.0878 387.5363 396.9620 489.0024 651.0226 660.5247 682.6811 945.5879 949.9103 974.4969 1050.0070 1088.5679 1105.7178 1114.5435 1123.0800 1130.5224 1133.4441 1183.8854 1253.7683 1412.9904 1416.9095 1422.8240 1436.3851 1451.0999 1455.6362 1464.2168 1472.1014 1473.1863 1476.5661 1480.3663 1489.0383 2941.3201 2947.0993 2977.2260 2983.6201 3039.6365 3041.9048 3078.5033 3086.3188 3097.0794 3119.9189 3121.4975 3122.9761 2.9739 2.4299 1.1473 2.1469 1.2086 3.0319 4.4114 3.7163 1.2694 2.1344 1.3909 6.3355 3.5066 3.3704 4.9271 4.0180 5.1649 5.5855 8.3919 10.5285 11.2222 4.6795 5.4715 8.2486 1.4543 1.2159 1.2404 1.2431 1.3039 1.3570 1.3204 4.7415 2.0422 1.1184 1.1253 1.1165 1.1440 1.0545 1.0515 1.0454 1.0507 1.0498 1.0505 1.0491 1.0508 1.0438 1.0418 1.0302 1.0287 1.0920 1.0935 1.1042 1.1049 1.0999 1.1031 1.0976 1.1039 0.0036 0.0045 0.0028 0.0099 0.0060 0.0200 0.0549 0.0605 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