Gaussian 09 GINC-KIMIK2065 CBGUSER 000074368 EM64L-G09RevD.01 6-Jun-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 176.15209999999996 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s4;s7;s8;s4;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29391.inp" -scrdir="/scratch/" chk=000074368.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 000074368 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 2 3 4 6 12 15 9 21 22 7 8 10 13 11 14 10 11 16 17 18 19 20 1.4573 1.4569 1.7092 1.746 1.4699 1.0274 1.4104 1.0113 1.0113 1.3948 1.3948 1.3949 1.0863 1.3949 1.0863 1.3948 1.3949 1.087 1.0869 1.0926 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 2 2 2 3 3 4 1 1 12 9 9 21 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 4 4 4 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 12 15 15 21 22 22 7 8 8 10 13 13 11 14 14 10 11 11 9 16 16 9 17 17 18 19 20 19 20 20 119.3037 108.6319 108.7758 108.6133 107.7659 102.4465 119.871 118.3943 115.8758 120.0352 120.0372 119.9276 120.0119 119.9897 119.9984 120.0047 121.2659 118.729 120.007 121.274 118.7174 119.9997 119.9939 120.0063 119.9917 119.3118 120.6966 119.9919 119.321 120.6871 111.5474 110.0815 108.7439 110.0732 107.934 108.3719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 15 15 15 21 21 22 22 1 1 8 8 1 1 7 7 6 6 13 13 6 6 14 14 5 5 11 11 5 5 10 10 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 15 12 15 12 15 7 8 7 8 7 8 18 19 20 18 19 20 10 11 10 11 10 13 10 13 11 14 11 14 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 -54.9801 153.0638 173.829 21.8729 59.9971 -91.959 24.8701 -155.1324 155.5445 -24.458 -90.0023 89.9952 35.2632 -87.2334 154.1834 -172.1028 65.4006 -53.1826 0.0364 -179.9442 179.9494 -0.0313 179.9954 0.228 -0.002 -179.7695 -179.9858 -0.4573 0.0117 179.5402 -0.0063 -179.9374 179.7669 -0.1641 -0.0129 179.8885 -179.5534 0.348 -179.9755 -0.0454 0.0051 179.9352 179.9851 0.0851 0.0045 -179.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 4656 NPrTT= 23286 LenC2= 4357 LenP2D= 14815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.43D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00418 0.00785 0.01076 0.01555 0.01562 0.01753 0.02073 0.02146 0.02155 0.02157 0.02159 0.02164 0.02220 0.02399 0.06879 0.07571 0.08717 0.09709 0.10468 0.14040 0.14348 0.15741 0.15960 0.15977 0.15999 0.16000 0.16007 0.16038 0.16215 0.17688 0.19022 0.21832 0.22004 0.22708 0.23331 0.24974 0.25001 0.25047 0.28820 0.34368 0.34628 0.34800 0.35163 0.35180 0.35241 0.35438 0.38331 0.42297 0.42302 0.43099 0.44079 0.44490 0.45748 0.45757 0.46477 0.46486 0.46984 0.50964 0.91467 RFO step: Lambda=-5.46017268D-08. 1 2 3 0.00091883 0.00000201 0.00000000 0.00002142 0.00002137 0.00002137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A36 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 D42 D43 D44 D45 D46 3.07221 3.07259 3.49605 3.55271 2.78930 1.95241 2.62585 1.92010 1.92008 2.66001 2.66087 2.65674 2.06937 2.65555 2.06980 2.70077 2.70200 2.07138 2.07146 2.08428 2.10105 2.08729 2.17299 1.82357 1.86571 1.81380 1.87584 1.89897 2.00826 1.87389 2.03632 2.11081 2.11101 2.06078 2.07509 2.06986 2.13794 2.07112 2.09599 2.11563 2.07119 2.09652 2.11493 2.10277 2.10173 2.07864 2.10362 2.08987 2.08962 2.10363 2.09006 2.08944 1.88648 2.00939 1.87644 1.90768 1.87823 1.90136 -0.88554 3.09870 3.09696 0.79802 1.10231 -1.19663 0.35641 -2.75955 2.72572 -0.39025 -1.60368 1.56353 0.89196 -1.24605 2.91487 3.11086 0.97285 -1.14941 -0.01379 3.11733 -3.11819 0.01293 -3.13650 -0.02680 -0.02159 3.08811 3.13430 0.02781 0.01931 -3.08719 0.00647 3.13546 -3.10286 0.02613 -0.00191 -3.13139 3.10420 -0.02528 3.14123 0.01224 0.00998 -3.11901 3.13962 -0.01408 -0.01230 3.11718 -0.00004 -0.00005 -0.00007 0.00007 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 -0.00016 0.00106 0.00004 0.00028 0.00017 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00020 0.00011 0.00008 -0.00004 0.00016 -0.00112 -0.00108 -0.00140 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00016 -0.00026 0.00007 0.00005 0.00002 -0.00075 0.00350 -0.00059 0.00366 -0.00064 0.00361 0.00035 0.00045 0.00030 0.00041 0.00045 0.00055 0.00154 0.00138 0.00144 -0.00295 -0.00311 -0.00305 -0.00002 -0.00003 0.00002 0.00001 0.00011 0.00002 0.00001 -0.00009 -0.00012 -0.00010 -0.00001 0.00001 0.00000 -0.00004 0.00010 0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00021 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00006 0.00001 -0.00005 -0.00003 -0.00008 0.00013 0.00007 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00007 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00008 -0.00001 0.00002 -0.00006 -0.00043 -0.00035 -0.00049 -0.00041 -0.00043 -0.00035 0.00024 0.00030 0.00021 0.00027 0.00020 0.00025 0.00013 0.00016 0.00019 0.00004 0.00008 0.00011 -0.00010 0.00016 -0.00016 0.00010 0.00017 0.00019 0.00011 0.00013 -0.00021 -0.00013 -0.00015 -0.00006 0.00003 0.00003 0.00001 0.00001 0.00005 0.00004 -0.00004 -0.00005 0.00012 0.00012 -0.00013 -0.00013 -0.00016 -0.00016 0.00009 0.00010 -0.00008 -0.00015 0.00103 0.00025 0.00033 0.00019 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00002 -0.00019 0.00006 0.00005 -0.00013 0.00029 -0.00115 -0.00128 -0.00159 0.00002 0.00002 -0.00004 -0.00003 -0.00004 0.00006 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00015 -0.00018 0.00006 0.00008 -0.00004 -0.00116 0.00314 -0.00106 0.00324 -0.00106 0.00324 0.00059 0.00075 0.00052 0.00067 0.00064 0.00080 0.00165 0.00152 0.00161 -0.00289 -0.00302 -0.00292 -0.00012 0.00013 -0.00014 0.00011 0.00029 0.00021 0.00012 0.00005 -0.00033 -0.00022 -0.00016 -0.00006 0.00003 -0.00001 0.00011 0.00006 0.00005 0.00006 -0.00006 -0.00005 0.00011 0.00015 -0.00014 -0.00009 -0.00015 -0.00016 0.00009 0.00009 3.07213 3.07244 3.49708 3.55296 2.78963 1.95261 2.62584 1.92011 1.92008 2.66000 2.66085 2.65674 2.06937 2.65555 2.06979 2.70078 2.70201 2.07137 2.07146 2.08424 2.10103 2.08730 2.17297 1.82338 1.86577 1.81384 1.87571 1.89926 2.00711 1.87261 2.03473 2.11083 2.11103 2.06075 2.07506 2.06982 2.13800 2.07108 2.09602 2.11563 2.07115 2.09651 2.11497 2.10276 2.10173 2.07865 2.10362 2.08990 2.08960 2.10363 2.09009 2.08941 1.88642 2.00953 1.87626 1.90774 1.87831 1.90132 -0.88671 3.10184 3.09590 0.80126 1.10125 -1.19339 0.35701 -2.75880 2.72623 -0.38957 -1.60304 1.56434 0.89361 -1.24453 2.91649 3.10798 0.96984 -1.15233 -0.01390 3.11746 -3.11833 0.01304 -3.13622 -0.02659 -0.02147 3.08816 3.13398 0.02759 0.01915 -3.08724 0.00650 3.13544 -3.10275 0.02619 -0.00186 -3.13133 3.10414 -0.02533 3.14134 0.01239 0.00984 -3.11911 3.13947 -0.01424 -0.01221 3.11726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.003552 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.319262e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 2 3 4 6 12 15 9 21 22 7 8 10 13 11 14 10 11 16 17 18 19 20 1.6257 1.6259 1.85 1.88 1.476 1.0332 1.3895 1.0161 1.0161 1.4076 1.4081 1.4059 1.0951 1.4053 1.0953 1.4292 1.4298 1.0961 1.0962 1.103 1.1118 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 2 2 2 3 3 4 1 1 12 9 9 21 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 4 4 4 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 12 15 15 21 22 22 7 8 8 10 13 13 11 14 14 10 11 11 9 16 16 9 17 17 18 19 20 19 20 20 124.5034 104.483 106.8973 103.9229 107.4776 108.8031 115.0647 107.3658 116.6727 120.9404 120.9522 118.0743 118.8937 118.5941 122.495 118.6663 120.0913 121.2165 118.6702 120.1219 121.1765 120.4796 120.4204 119.0973 120.5286 119.7409 119.7266 120.529 119.7514 119.7159 108.0874 115.1293 107.5122 109.3021 107.6148 108.9398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 15 15 15 21 21 22 22 1 1 8 8 1 1 7 7 6 6 13 13 6 6 14 14 5 5 11 11 5 5 10 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 12 15 12 15 12 15 7 8 7 8 7 8 18 19 20 18 19 20 10 11 10 11 10 13 10 13 11 14 11 14 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 -50.7378 177.5427 177.4425 45.723 63.1576 -68.5619 20.4211 -158.1107 156.1722 -22.3596 -91.8843 89.5839 51.1053 -71.3936 167.01 178.2393 55.7404 -65.8561 -0.7899 178.6098 -178.6589 0.7408 -179.7084 -1.5357 -1.2369 176.9358 179.5824 1.5932 1.1065 -176.8827 0.3705 179.6485 -177.7808 1.4972 -0.1097 -179.4155 177.8574 -1.4484 179.9793 0.7012 0.5717 -178.7064 179.8872 -0.8067 -0.7048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s4;s7;s8;s4;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457304 0.000000 1.456883 2.514859 0.000000 1.709248 2.576214 2.575590 0.000000 5.946030 6.562044 6.539345 6.531046 0.000000 1.745978 2.609616 2.592923 2.693765 4.200052 0.000000 2.725828 2.970256 3.843951 3.486008 3.705097 1.394815 0.000000 2.725511 3.855988 2.944784 3.485637 3.705038 1.394793 2.415852 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74089 1.22759 0.97474 1.00674 1.14944 0.40450 1.80028 1.79992 1.79875 0.20814 0.20743 0.20836 0.75688 0.75220 0.73250 0.45144 0.26472 0.36266 1.13255 0.85904 0.95848 1.01686 1.22216 1.17246 1.00948 0.44211 0.42861 0.30705 1.13254 0.85905 0.95743 1.01979 1.23919 0.94544 1.22232 0.46177 0.27099 0.46283 1.15921 0.83120 0.81095 0.77471 1.22629 0.92113 0.94945 0.53276 0.14611 0.22911 1.15903 0.83141 0.81064 0.75989 0.94785 1.05878 1.14606 0.20242 0.32665 0.45526 1.17418 0.81395 0.74157 0.53255 0.85608 0.92756 0.90503 -0.06831 0.12231 0.16963 1.17436 0.81403 0.75549 0.51425 0.93159 0.88064 0.81421 -0.02059 0.13521 0.19816 1.17437 0.81402 0.75460 0.52553 0.92445 0.88970 0.81051 -0.02692 0.18040 0.17696 1.17443 0.81406 0.77432 0.28743 0.83145 0.90336 0.83530 -0.07070 -0.12130 0.03390 1.17427 0.81412 0.74533 0.52980 0.92026 0.89159 0.84788 0.12277 0.16589 0.20353 1.17427 0.81412 0.74604 0.52689 0.92308 0.88514 0.85045 0.13349 0.13500 0.20841 1.17423 0.81448 0.73490 0.68041 0.95527 0.77159 0.97047 0.19122 0.06826 0.23480 0.51463 0.21359 0.51401 0.21069 0.48428 0.17835 0.51793 0.24636 0.51784 0.24662 0.51219 0.22705 0.51816 0.25268 0.51361 0.23915 0.49678 0.19348 0.49675 0.19386 -6.9099 3.2099 -4.0087 8.6093 -70.7332 -77.7235 -78.7685 5.8718 -8.7066 4.2136 5.0085 -1.9818 -3.0268 5.8718 -8.7066 4.2136 -174.1220 19.9197 -15.1687 -31.9062 21.7717 -31.9239 -13.9292 -1.6611 -1.9399 -15.9477 -1949.8231 -580.6599 -367.1110 0.7135 -23.8508 44.8937 17.2993 -41.4552 2.9600 -461.7210 -441.1777 -140.7343 31.4226 -9.7960 1.5531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s4;s7;s8;s4;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625746 0.000000 1.625946 2.877752 0.000000 1.850032 2.751376 2.741147 0.000000 6.076650 6.731659 6.740757 6.905707 0.000000 1.880014 2.820327 2.830948 3.033013 4.196668 0.000000 2.841338 3.089111 4.088282 3.832882 3.730003 1.407619 0.000000 2.837431 4.083719 3.105238 3.806307 3.729434 1.408070 2.468531 0.000000 4.687111 5.388877 5.398575 5.572458 1.389540 2.807130 2.461786 2.461814 0.000000 4.151439 4.476820 5.217725 5.054720 2.447045 2.420032 1.405888 2.838980 1.429186 0.000000 4.148264 5.211227 4.489543 5.035112 2.446891 2.419927 2.838942 1.405258 1.429839 2.464651 0.000000 2.813358 3.147544 4.087968 1.476035 6.910595 3.507205 3.796573 4.475074 5.668063 4.925071 5.465317 0.000000 2.949168 2.621192 4.406618 3.852244 4.627205 2.173992 1.095065 3.452017 3.461720 2.184374 3.933187 3.582298 0.000000 2.943000 4.406916 2.642330 3.806408 4.626367 2.174915 3.452357 1.095291 3.461812 3.933469 2.183574 4.765681 4.341927 0.000000 2.372987 3.623639 2.791193 1.033173 6.852601 3.240141 4.237406 3.631065 5.567458 5.303712 4.834588 2.148313 4.488103 3.428985 0.000000 5.010868 5.065441 6.190362 5.848733 2.688808 3.416468 2.169552 3.935021 2.190357 1.096125 3.458810 5.504836 2.517361 5.029324 6.188236 0.000000 5.006507 6.185844 5.079307 5.819520 2.688133 3.416539 3.934995 2.169136 2.190865 3.458659 1.096169 6.345056 5.029027 2.516382 5.466198 4.366260 0.000000 2.910793 2.633466 4.346094 2.099063 7.200959 3.735789 3.770626 4.929145 5.950827 4.988415 5.912160 1.102954 3.250679 5.319883 3.015837 5.432441 6.881878 0.000000 3.195094 3.650874 4.536217 2.192867 6.081855 3.247801 3.322936 4.122803 4.934142 4.226449 4.880767 1.111829 3.251071 4.588254 2.576215 4.755468 5.760500 1.806480 0.000000 3.751970 4.077895 4.829392 2.092816 7.828578 4.552707 4.874984 5.405298 6.631122 5.942409 6.385117 1.104548 4.651080 5.588465 2.515789 6.489296 7.196881 1.781534 1.803715 0.000000 6.657338 7.117748 7.470245 7.472203 1.016076 4.799182 4.058913 4.557499 2.101204 2.661407 3.372893 7.314022 4.788772 5.521602 7.514902 2.469352 3.701452 7.503598 6.441360 8.230735 0.000000 6.655525 7.462415 7.127539 7.462252 1.016061 4.798764 4.557704 4.057778 2.101311 3.372878 2.660832 7.579847 5.522039 4.787121 7.287111 3.702102 2.468131 7.963302 6.759831 8.461204 1.742560 0.000000 1.5870210 0.4630278 0.4301630 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= 145 146 146 146 146 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 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= 4656 NPrTT= 23286 LenC2= 4312 LenP2D= 14501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.29D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -929.270757089056 -929.251543110369 0.019213978686 -929.610281273751 -0.358738163382 -929.701141303488 -0.090860029737 -929.765935757864 -0.064794454376 -929.770513084539 -0.004577326675 -929.771484089336 -0.000971004797 -929.771669775468 -0.000185686132 -929.771680175891 -0.000010400423 -929.771681523787 -0.000001347897 -929.771687658103 -0.000006134315 -929.771687773055 -0.000000114952 -929.771687721170 0.000000051885 -929.771687827353 -0.000000106183 -929.771687829155 -0.000000001802 -929.771687829404 -0.000000000249 -929.771687829458 -0.000000000055 -929.771687829458 0.000000000001 -929.771687829489 -0.000000000031 -929.771687829 19 9.277752609169e+02 -3.869777253612e+03 1.170933259635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71854716e+00 1.26287451e+00 -1.57716085e+00 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.054654698 0.054055019 -0.075572252 0.052309335 0.080723049 0.136217876 0.039966339 -0.161749749 -0.032688130 0.021702311 0.021438608 -0.033208714 0.017888389 -0.001981740 0.001011185 -0.039741255 0.005700239 0.001013889 -0.002651676 0.009842137 0.004826505 -0.003358148 -0.008276012 -0.008168007 -0.044206676 0.005492347 -0.002726257 0.009428715 0.012391387 0.009332736 0.008820285 -0.013955486 -0.008590678 0.002451696 -0.008460453 -0.004651537 0.005507215 0.001366564 0.004475964 0.005352784 -0.004843469 -0.000112278 0.000076060 -0.004195690 0.007629581 -0.003395317 0.004094682 0.002448255 -0.003905097 -0.003545522 -0.002759093 0.001059804 0.000745364 0.006291299 -0.010651796 0.007157919 -0.002485196 0.005524581 0.003328314 -0.002064893 -0.003669648 0.001940196 0.000992640 -0.003853201 -0.001267704 -0.001212897 0.161749749 0.033892155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.834442054730 -929.834523085199 -0.000081030469 -929.834497459037 0.000025626162 -929.834527730142 -0.000030271106 -929.834529179921 -0.000001449779 -929.834659228975 -0.000130049054 -929.834658927427 0.000000301549 -929.834659297549 -0.000000370122 -929.834659370841 -0.000000073292 -929.834659426016 -0.000000055175 -929.834659428967 -0.000000002951 -929.834659429149 -0.000000000182 -929.834659429173 -0.000000000024 -929.834659429196 -0.000000000023 -929.834659429 14 9.262486798632e+02 -3.796113458216e+03 1.135354739177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 V V V V V -88.294703 -18.755197 -18.754686 -14.034579 -14.024999 -9.980476 -9.947374 -9.935110 -9.934519 -9.931272 -9.927272 -9.926819 -7.885468 -5.905303 -5.903528 -5.902837 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22738 0.97770 1.00539 1.13783 0.59405 1.79731 1.79682 1.79666 0.20924 0.20814 0.20931 0.70415 0.70764 0.69352 0.47295 0.31387 0.41840 1.13286 0.85891 0.97886 1.01605 1.22446 1.08782 0.95219 0.49063 0.44432 0.35468 1.13287 0.85890 0.97971 1.01511 1.23567 0.83012 1.19689 0.49820 0.29358 0.50066 1.15965 0.83070 0.85191 0.83167 1.15112 0.91079 0.89186 0.51912 0.12093 0.19946 1.15902 0.83141 0.81150 0.75815 0.95320 1.05772 1.14568 0.18982 0.32793 0.45292 1.17439 0.81399 0.74110 0.59643 0.77950 0.91682 0.89225 -0.03308 0.07938 0.17803 1.17440 0.81406 0.75630 0.53285 0.92321 0.87351 0.81277 -0.01472 0.13274 0.19507 1.17440 0.81406 0.75523 0.53982 0.91815 0.88988 0.80227 -0.01608 0.16425 0.18125 1.17447 0.81413 0.77310 0.30610 0.83215 0.89290 0.82347 -0.06516 -0.11007 0.04808 1.17432 0.81416 0.74546 0.54104 0.90869 0.88148 0.84234 0.12054 0.16336 0.20645 1.17432 0.81417 0.74578 0.53981 0.91168 0.87744 0.84277 0.12829 0.13661 0.21733 1.17426 0.81450 0.73382 0.69406 0.94777 0.76517 0.97237 0.20367 0.06495 0.23948 0.50749 0.21133 0.50776 0.21180 0.49273 0.20371 0.51350 0.25560 0.51349 0.25557 0.50599 0.21969 0.51058 0.27300 0.50667 0.24475 0.49392 0.19117 0.49393 0.19141 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 N C C C C C C C H H H H H H H H H H 0.988615 -0.540771 -0.541698 -0.467221 -0.687360 -0.138807 -0.200195 -0.223229 0.510844 -0.397838 -0.388196 -0.610052 0.281174 0.280446 0.303564 0.230903 0.230938 0.274318 0.216416 0.248581 0.314908 0.314660 0.00000 -3.27054380e+00 1.23816495e+00 -1.48250095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3129 3.1471 -3.7681 9.6544 -71.0416 -77.9320 -79.4380 7.1370 -7.9145 3.3933 5.0956 -1.7948 -3.3008 7.1370 -7.9145 3.3933 -210.2217 16.9443 -12.4429 -31.4041 23.7929 -23.2051 -14.7027 -1.8219 -2.6698 -19.7413 -2133.4282 -616.0613 -385.2553 -8.5536 15.4492 17.3107 7.9764 -20.0027 -7.0821 -497.4686 -491.2801 -149.0706 24.5872 -5.0016 -8.9940 0 -929.8346594 8.028E-9 2.648E-5 3.7884366,-1.33437,-2.4540667,5.3061716,-5.88426,2.5228474 C01 [X(C7H10N2O2S1)] -3.2705438 1.2381649 -1.482501 @ 0.000098819 0.000001755 -0.000050673 -0.000010194 -0.000019666 -0.000035572 -0.000021294 0.000044360 -0.000009594 0.000062094 -0.000020243 0.000067970 -0.000004710 0.000007087 -0.000005558 -0.000119290 -0.000010861 0.000007180 0.000030055 0.000000383 -0.000001382 0.000025255 -0.000000015 -0.000004733 0.000016581 -0.000014045 0.000017013 -0.000005845 -0.000000552 -0.000004035 -0.000008715 0.000008379 -0.000004476 -0.000025486 -0.000021749 0.000007882 -0.000002221 -0.000006509 -0.000000872 -0.000002868 0.000007691 -0.000006170 -0.000033439 0.000020131 0.000020618 -0.000001086 -0.000005742 0.000002926 -0.000003766 0.000008043 -0.000004030 -0.000000420 -0.000010485 0.000000504 0.000011055 0.000005180 0.000001097 -0.000001499 -0.000000174 0.000003496 -0.000000909 0.000000689 0.000000635 -0.000002116 0.000006342 -0.000002226 176.15209999999996 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s4;s7;s8;s4;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000074368 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.15209999999996 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s4;s7;s8;s4;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28515.inp" -scrdir="/scratch/" chk=000074368-Freq.chk nprocshared=4 mem=7GB #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 000074368 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000041 0.070597 0.017118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.344799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.6753465206 148 340 148 49 49 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 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s4;s7;s8;s4;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625747 0.000000 1.625946 2.877752 0.000000 1.850032 2.751376 2.741148 0.000000 6.076650 6.731659 6.740756 6.905707 0.000000 1.880015 2.820327 2.830948 3.033013 4.196667 0.000000 2.841338 3.089111 4.088282 3.832882 3.730003 1.407619 0.000000 2.837431 4.083719 3.105238 3.806308 3.729434 1.408071 2.468532 0.000000 4.687111 5.388877 5.398575 5.572458 1.389540 2.807130 2.461787 2.461814 0.000000 4.151439 4.476820 5.217724 5.054719 2.447045 2.420031 1.405888 2.838979 1.429186 0.000000 4.148265 5.211227 4.489543 5.035113 2.446891 2.419927 2.838943 1.405258 1.429838 2.464650 0.000000 2.813358 3.147544 4.087969 1.476035 6.910595 3.507205 3.796573 4.475074 5.668063 4.925070 5.465317 0.000000 2.949169 2.621192 4.406618 3.852244 4.627205 2.173993 1.095064 3.452018 3.461721 2.184374 3.933187 3.582299 0.000000 2.943000 4.406916 2.642330 3.806408 4.626367 2.174915 3.452358 1.095291 3.461811 3.933469 2.183574 4.765681 4.341927 0.000000 2.372987 3.623640 2.791194 1.033174 6.852601 3.240141 4.237406 3.631065 5.567458 5.303712 4.834589 2.148314 4.488103 3.428985 0.000000 5.010869 5.065441 6.190362 5.848733 2.688808 3.416468 2.169552 3.935022 2.190358 1.096126 3.458810 5.504836 2.517361 5.029325 6.188237 0.000000 5.006507 6.185844 5.079307 5.819521 2.688134 3.416539 3.934996 2.169135 2.190865 3.458659 1.096169 6.345056 5.029027 2.516382 5.466198 4.366261 0.000000 2.910793 2.633466 4.346094 2.099063 7.200959 3.735789 3.770625 4.929145 5.950827 4.988414 5.912161 1.102954 3.250679 5.319883 3.015838 5.432441 6.881879 0.000000 3.195095 3.650874 4.536218 2.192867 6.081855 3.247801 3.322936 4.122804 4.934142 4.226448 4.880768 1.111828 3.251072 4.588255 2.576216 4.755468 5.760500 1.806481 0.000000 3.751970 4.077895 4.829392 2.092816 7.828578 4.552707 4.874983 5.405298 6.631122 5.942408 6.385118 1.104548 4.651080 5.588465 2.515789 6.489296 7.196882 1.781534 1.803715 0.000000 6.657338 7.117747 7.470245 7.472203 1.016076 4.799182 4.058913 4.557499 2.101204 2.661407 3.372893 7.314021 4.788772 5.521602 7.514902 2.469352 3.701452 7.503598 6.441360 8.230735 0.000000 6.655526 7.462415 7.127539 7.462252 1.016062 4.798763 4.557705 4.057779 2.101311 3.372879 2.660832 7.579847 5.522039 4.787122 7.287111 3.702102 2.468131 7.963303 6.759832 8.461204 1.742560 0.000000 C7H10N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,7,8,9,6,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s4;s7;s8;s4;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5870207 0.4630279 0.4301630 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= 4656 NPrTT= 23286 LenC2= 4312 LenP2D= 14501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.29D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -929.290365516265 -928.900733423823 0.389632092442 -929.395488071407 -0.494754647583 -929.654813962817 -0.259325891410 -929.791864738816 -0.137050775999 -929.814061599626 -0.022196860810 -929.830186270334 -0.016124670708 -929.834234756334 -0.004048486000 -929.834506301692 -0.000271545358 -929.834560688974 -0.000054387283 -929.834562761882 -0.000002072907 -929.834647043734 -0.000084281853 -929.834646496380 0.000000547355 -929.834647227907 -0.000000731528 -929.834647254592 -0.000000026685 -929.834647282751 -0.000000028159 -929.834647288545 -0.000000005794 -929.834647288731 -0.000000000186 -929.834647288775 -0.000000000044 -929.834647288763 0.000000000012 -929.834647289 20 9.262487131776e+02 -3.796113385096e+03 1.135354678109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 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= 7.03D-15 1.45D-09 XBig12= 4.23D+02 1.38D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 1.59D+02 3.37D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 4.73D-01 1.37D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 2.15D-04 2.43D-03. 51 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 4.20D-08 2.42D-05. 7 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 3.47D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.20D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.137 0.887 113.102 -1.169 13.118 86.499 329.481 8.909 265.297 -13.295 58.155 183.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT776.500S Tue Jun 6 17:20:45 2017 -88.29470 -18.75520 -18.75469 -14.03458 -14.02500 -9.98048 -9.94737 -9.93511 -9.93452 -9.93127 -9.92727 -9.92682 -7.88547 -5.90530 -5.90353 -5.90283 -0.96816 -0.87362 -0.86847 -0.82552 -0.79317 -0.70332 -0.70164 -0.64382 -0.60401 -0.58507 -0.55444 -0.50446 -0.49903 -0.48246 -0.44417 -0.43170 -0.41865 -0.41640 -0.40079 -0.38846 -0.37705 -0.37002 -0.36668 -0.35514 -0.32938 -0.30477 -0.25148 -0.24969 -0.23390 -0.23133 -0.23101 -0.21621 -0.19884 -0.07310 -0.06377 -0.06081 -0.00655 0.01071 0.02479 0.03986 0.06294 0.08372 0.08535 0.09412 0.10717 0.13127 0.13931 0.13949 0.15546 0.16160 0.16510 0.18135 0.20354 0.21603 0.23880 0.25316 0.26303 0.27240 0.28766 0.31179 0.31667 0.32738 0.33236 0.33987 0.36111 0.36972 0.37696 0.37991 0.39388 0.39501 0.41689 0.42844 0.43665 0.45375 0.46164 0.48424 0.49705 0.50362 0.54107 0.55142 0.58879 0.60036 0.60719 0.61328 0.63459 0.65717 0.66902 0.70073 0.71742 0.77376 0.77967 0.78930 0.81143 0.82057 0.87178 0.87562 0.88624 0.90698 0.94379 0.95052 0.96724 0.97077 1.00115 1.02121 1.03106 1.08379 1.10056 1.11236 1.17524 1.18928 1.27386 1.34722 1.37029 1.44812 1.44916 1.53782 5.06477 5.08997 5.13902 7.37151 22.25319 22.51424 22.52056 22.55194 22.60754 22.68479 22.75298 31.42302 31.46699 41.45051 41.45236 191.61267 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 N C C C C C C C H H H H H H H H H H 0.988723 -0.540791 -0.541704 -0.467265 -0.687380 -0.138680 -0.200136 -0.223391 0.510876 -0.397902 -0.388225 -0.610078 0.281146 0.280474 0.303568 0.230914 0.230952 0.274317 0.216425 0.248588 0.314907 0.314663 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N N C C C C C C C 0.988723 -0.540791 -0.541704 -0.163697 -0.057810 -0.138680 0.081011 0.057083 0.510876 -0.166988 -0.157273 0.129251 0.00000 -3.21047388e+00 -1.20568901e+00 1.63286816e+00 1.77137365e+02 8.86653318e-01 1.13101837e+02 -1.16878847e+00 1.31176146e+01 8.64987147e+01 -9.0159 -6.0356 -0.0018 -0.0017 0.0022 1.8825 40.0248 54.9105 82.9427 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 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|A|A|A 39.9615 54.8952 82.8988 131.7412 136.4378 195.5729 209.0414 232.0684 275.3981 291.9065 321.5626 357.2903 399.5119 408.9523 413.8084 424.9377 429.8908 458.6317 518.4617 596.8643 623.0093 701.8743 718.5596 802.3843 815.7389 818.0440 834.4076 947.4014 952.1208 964.5415 981.9454 1020.8982 1028.7026 1048.1166 1094.1869 1101.9035 1129.2486 1181.6529 1296.4143 1320.1849 1329.7326 1397.1770 1414.0967 1431.7551 1462.8207 1484.4074 1488.2962 1584.1414 1613.8410 1648.1642 2933.8103 3048.7884 3096.8196 3131.6227 3133.4760 3156.2623 3160.6798 3427.1796 3562.4947 3701.3748 3.2305 3.8805 3.8371 5.9237 2.7618 1.2535 5.4075 9.1634 5.2162 5.6396 5.1447 3.1526 3.1464 1.0546 2.6773 2.0051 2.4605 7.1010 2.7542 7.0193 6.9047 1.7300 2.6679 5.6463 7.1284 1.2653 1.8863 6.9204 1.3448 1.3843 4.8861 1.4422 2.9445 2.5172 1.4362 1.5307 1.2007 1.1185 1.3020 2.6120 1.2278 5.3692 1.1258 3.7513 1.0465 1.0971 2.6442 7.3479 4.7452 1.2279 1.0450 1.0881 1.0993 1.0887 1.0887 1.0957 1.0964 1.0761 1.0453 1.1040 0.0030 0.0069 0.0155 0.0606 0.0303 0.0282 0.1392 0.2908 0.2331 0.2831 0.3134 0.2371 0.2959 0.1039 0.2701 0.2133 0.2679 0.8800 0.4362 1.4733 1.5790 0.5021 0.8116 2.1418 2.7948 0.4989 0.7738 3.6597 0.7183 0.7588 2.7758 0.8856 1.8358 1.6292 1.0131 1.0951 0.9021 0.9201 1.2893 2.6822 1.2791 6.1753 1.3264 4.5307 1.3193 1.4243 3.4508 10.8643 7.2816 1.9652 5.2995 5.9591 6.2118 6.2905 6.2981 6.4311 6.4534 7.4471 7.8159 8.9114 2.0175 1.8439 1.5370 1.2554 6.8509 2.2307 2.6856 6.7887 7.5543 1.3026 18.8962 48.0344 2.1445 0.1707 0.0639 143.0860 208.6123 196.0364 35.3779 29.6555 0.3756 34.0260 4.2528 25.0136 125.9695 3.2263 64.5037 71.8179 1.1300 1.1409 4.4027 1.6469 3.1419 50.2942 20.6182 22.4861 12.1811 32.6440 4.6981 73.1697 1.5832 7.2824 12.0126 1.7740 19.4707 33.3861 54.2333 7.0530 147.1918 257.1915 59.4726 23.0368 3.6929 12.2819 11.6831 4.5284 11.7152 14.7714 104.7457 25.6283 16 8 8 7 7 6 6 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