Gaussian 09 GINC-KIMIK2154 CBGUSER 000005329 EM64L-G09RevD.01 14-Apr-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 242.19029999999987 0 1 AuxInfo=1/0/N:17,13,14,9,10,15,16,12,8,11,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28SOO1O1NN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s8;s8;s5s6;s7;s9s12;s10s12;s11;s2s15;s16;s5;s9;s10;s13;s14;s15;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12737.inp" -scrdir="/scratch/" chk=000005329.chk nprocshared=12 mem=21GB #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 000005329 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 17 17 3 4 5 8 6 16 11 18 11 12 27 28 9 10 13 19 14 20 15 13 14 21 22 16 23 17 24 25 26 1.4581 1.4578 1.7229 1.746 1.3896 1.3575 1.4382 1.0283 1.3165 1.4105 1.0113 1.0112 1.3949 1.3949 1.3949 1.0863 1.3948 1.0854 1.3853 1.3947 1.3949 1.0871 1.0871 1.3698 1.0799 1.4679 1.0944 1.0944 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 3 3 4 4 5 6 1 1 11 2 12 12 27 1 1 9 8 8 13 8 8 14 5 5 6 7 7 13 9 9 12 10 10 12 11 11 16 2 2 15 16 16 16 24 24 25 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 8 5 8 8 16 11 18 18 11 27 28 28 9 10 10 13 19 19 14 20 20 6 15 15 13 14 14 12 21 21 12 22 22 16 23 23 15 17 17 24 25 26 25 26 26 118.7988 108.0808 107.7404 109.5484 108.6715 102.8157 109.2805 118.0711 116.893 116.0848 103.6644 120.0278 120.0328 119.9387 119.9935 120.0098 119.9967 120.0009 121.2919 118.7056 119.996 121.7443 118.2268 121.6918 123.4287 114.8795 120.0159 119.9858 119.9983 120.0037 119.3101 120.6861 120.0044 119.3107 120.6834 102.5097 129.9692 127.5211 109.6659 116.5615 133.7726 111.1695 110.5845 110.5962 108.0212 108.0316 108.3311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 4 4 8 8 3 3 4 4 5 5 16 6 6 1 1 18 18 2 2 27 27 28 28 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 5 5 6 6 7 7 14 14 7 7 13 13 11 11 23 23 2 2 2 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 6 16 16 11 11 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 11 18 11 18 11 18 9 10 9 10 9 10 11 15 17 6 15 6 15 5 15 13 14 13 14 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 16 23 16 23 9 21 9 21 10 22 10 22 2 17 2 17 24 25 26 24 25 26 165.808 19.7887 -63.3725 150.6083 52.0428 -93.9765 -24.021 155.9825 -153.9617 26.0418 89.9926 -90.0039 -0.013 0.0091 -179.9807 37.5001 -142.5097 -176.2106 3.7797 -179.9962 0.0127 -0.1712 179.8834 -179.8835 0.1711 -179.9872 -0.4637 0.0093 179.5328 179.9906 -2.1319 -0.0059 177.8716 -0.0068 179.8988 -179.5426 0.363 0.0001 179.5605 -177.9514 1.6091 -179.9984 0.0399 -0.0075 -179.9692 -179.9444 0.1513 0.001 -179.9033 179.9478 0.3935 0.0024 -179.552 -0.0014 179.986 179.9616 -0.051 179.8966 -60.115 59.8873 -0.0902 119.8982 -120.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7458 LenP2D= 24303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.32D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.01009 0.01115 0.01214 0.01456 0.01552 0.01553 0.01775 0.01849 0.01968 0.02080 0.02140 0.02156 0.02157 0.02158 0.02163 0.02177 0.02231 0.02386 0.02533 0.03746 0.07510 0.07555 0.08610 0.10233 0.10639 0.12050 0.13853 0.14747 0.15765 0.15998 0.16000 0.16002 0.16009 0.16018 0.16028 0.16040 0.16070 0.16236 0.19456 0.22014 0.22624 0.23400 0.24073 0.24127 0.24915 0.25001 0.25326 0.27475 0.28606 0.30468 0.34308 0.34319 0.34424 0.35153 0.35167 0.35270 0.35354 0.36000 0.36263 0.39612 0.42275 0.42348 0.42876 0.43742 0.45384 0.45752 0.45763 0.46164 0.46515 0.46568 0.47144 0.48029 0.50215 0.51980 0.59513 0.68495 0.84308 RFO step: Lambda=-2.24776888D-07. 1 2 3 0.00218696 0.00000207 0.00000000 0.00000536 0.00000530 0.00000530 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.07829 3.06881 3.67440 3.50367 2.76683 2.65527 2.64189 1.95143 2.58233 2.62417 1.92010 1.92016 2.65868 2.66026 2.65388 2.06840 2.65251 2.06721 2.73520 2.70108 2.70207 2.07101 2.07073 2.61084 2.05423 2.82356 2.08153 2.08789 2.08754 2.12691 1.76169 1.90513 1.90677 1.91656 1.81761 1.90481 2.05613 1.81660 2.01974 1.81341 2.11148 2.10993 2.06175 2.05471 2.07768 2.15067 2.06457 2.09765 2.12080 2.06081 2.10539 2.11685 2.08788 2.23441 1.96027 2.10195 2.10060 2.08064 2.10289 2.08890 2.09140 2.10672 2.08559 2.09084 1.84261 2.21741 2.22315 1.90328 2.03154 2.34822 1.92409 1.93849 1.93546 1.89350 1.89319 1.87759 -2.68085 -0.41790 -0.41948 1.84347 1.62728 -2.39296 -0.14907 2.97564 -2.52240 0.60231 1.72082 -1.43766 0.02565 -0.02621 3.13095 -0.95396 2.22860 -3.11846 0.06410 -3.12295 -0.01624 -0.00397 3.13901 -3.13744 0.00553 3.11034 -0.01188 -0.01360 -3.13583 -3.11209 0.04693 0.01163 -3.11253 0.00881 -3.13244 3.13077 -0.01048 -0.00491 -3.13698 3.11913 -0.01293 3.10420 -0.04287 0.00110 3.13721 3.14026 -0.00168 -0.00270 3.13855 3.14093 -0.01021 0.00070 3.13274 0.01561 3.13763 -3.12048 0.00154 3.12349 -1.06037 1.02650 0.00255 2.10188 -2.09443 0.00008 -0.00017 -0.00001 -0.00009 0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00007 -0.00001 -0.00005 -0.00002 0.00009 -0.00001 -0.00008 0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00010 -0.00064 -0.00026 0.00007 -0.00009 -0.00002 -0.00007 0.00006 -0.00005 0.00000 0.00000 0.00007 0.00002 -0.00006 0.00002 -0.00004 0.00003 0.00002 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00015 -0.00007 -0.00001 0.00011 0.00012 0.00012 -0.00006 -0.00038 -0.00073 -0.00013 0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00009 0.00005 -0.00008 0.00002 0.00005 -0.00014 0.00008 0.00015 -0.00020 0.00003 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00007 -0.00006 0.00013 -0.00007 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00094 -0.00031 0.00085 -0.00041 0.00103 -0.00023 0.00026 0.00009 0.00021 0.00005 0.00012 -0.00005 0.00036 -0.00033 -0.00024 -0.00066 -0.00003 0.00054 0.00118 0.00028 -0.00027 0.00007 -0.00008 0.00009 -0.00006 0.00001 -0.00008 0.00018 0.00009 0.00005 0.00036 -0.00012 0.00019 -0.00015 -0.00018 -0.00006 -0.00008 0.00004 0.00012 -0.00028 -0.00020 -0.00051 -0.00031 0.00008 0.00029 -0.00007 -0.00005 0.00008 0.00010 0.00013 0.00005 -0.00001 -0.00010 0.00016 0.00004 -0.00005 -0.00016 -0.00003 -0.00001 -0.00004 0.00009 0.00011 0.00008 0.00011 -0.00018 0.00087 -0.00045 -0.00004 0.00001 0.00012 0.00015 0.00006 -0.00004 0.00001 0.00001 -0.00004 0.00012 -0.00002 0.00000 -0.00005 0.00001 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00011 0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00010 0.00001 0.00008 0.00017 -0.00010 -0.00032 -0.00016 -0.00029 -0.00047 -0.00062 0.00016 0.00005 0.00004 -0.00009 0.00031 -0.00022 -0.00008 0.00003 -0.00001 -0.00002 0.00007 -0.00002 -0.00005 0.00002 0.00006 -0.00007 -0.00002 0.00003 -0.00001 0.00003 0.00007 -0.00010 -0.00003 0.00006 -0.00002 -0.00004 0.00008 -0.00005 0.00012 0.00004 -0.00016 -0.00013 0.00008 0.00000 0.00001 0.00004 0.00000 0.00139 -0.00010 0.00160 0.00011 0.00140 -0.00009 0.00035 0.00054 0.00023 0.00041 0.00025 0.00043 -0.00034 0.00022 0.00021 -0.00196 -0.00226 -0.00040 -0.00070 0.00008 0.00034 0.00000 0.00008 -0.00019 -0.00010 0.00003 0.00010 -0.00016 -0.00009 -0.00013 -0.00041 0.00007 -0.00022 0.00016 0.00010 0.00009 0.00003 0.00003 -0.00008 0.00032 0.00021 0.00007 -0.00004 -0.00022 -0.00033 0.00001 0.00007 -0.00007 -0.00001 -0.00011 0.00000 -0.00003 0.00008 -0.00001 0.00001 0.00010 0.00012 -0.00085 -0.00087 -0.00082 -0.00087 -0.00089 -0.00084 0.00015 -0.00027 0.00023 -0.00071 0.00004 -0.00008 0.00010 0.00009 0.00012 -0.00009 0.00001 0.00001 0.00003 0.00014 -0.00008 0.00001 -0.00009 0.00004 -0.00006 0.00006 0.00004 0.00001 0.00000 0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00011 -0.00014 0.00002 0.00015 0.00001 -0.00020 -0.00004 -0.00033 -0.00082 -0.00131 0.00003 0.00006 0.00004 -0.00010 0.00036 -0.00018 -0.00017 0.00008 -0.00008 0.00000 0.00012 -0.00015 0.00003 0.00017 -0.00014 -0.00004 0.00000 0.00006 -0.00005 0.00004 0.00006 -0.00009 -0.00001 0.00004 -0.00002 -0.00001 0.00013 -0.00012 0.00006 0.00017 -0.00023 -0.00011 0.00007 0.00001 0.00002 0.00004 -0.00003 0.00234 -0.00042 0.00246 -0.00030 0.00244 -0.00033 0.00061 0.00063 0.00044 0.00046 0.00037 0.00039 0.00002 -0.00011 -0.00002 -0.00262 -0.00229 0.00014 0.00048 0.00036 0.00007 0.00007 0.00000 -0.00009 -0.00016 0.00004 0.00002 0.00002 0.00000 -0.00008 -0.00005 -0.00006 -0.00003 0.00000 -0.00008 0.00003 -0.00006 0.00007 0.00004 0.00004 0.00001 -0.00045 -0.00035 -0.00014 -0.00004 -0.00006 0.00002 0.00001 0.00009 0.00002 0.00005 -0.00004 -0.00002 0.00014 0.00005 0.00005 -0.00005 -0.00088 -0.00088 -0.00086 -0.00078 -0.00078 -0.00076 3.07844 3.06854 3.67464 3.50296 2.76687 2.65519 2.64198 1.95151 2.58245 2.62409 1.92011 1.92017 2.65871 2.66040 2.65381 2.06841 2.65242 2.06725 2.73514 2.70115 2.70211 2.07102 2.07074 2.61094 2.05424 2.82355 2.08152 2.08790 2.08754 2.12701 1.76154 1.90514 1.90692 1.91657 1.81741 1.90477 2.05580 1.81577 2.01843 1.81345 2.11154 2.10997 2.06164 2.05507 2.07749 2.15049 2.06465 2.09757 2.12080 2.06093 2.10524 2.11688 2.08805 2.23427 1.96023 2.10195 2.10065 2.08059 2.10292 2.08896 2.09130 2.10671 2.08562 2.09081 1.84260 2.21754 2.22303 1.90333 2.03171 2.34799 1.92397 1.93856 1.93548 1.89352 1.89323 1.87756 -2.67851 -0.41832 -0.41702 1.84317 1.62971 -2.39328 -0.14846 2.97627 -2.52196 0.60277 1.72119 -1.43727 0.02567 -0.02632 3.13093 -0.95658 2.22631 -3.11832 0.06457 -3.12259 -0.01617 -0.00389 3.13901 -3.13753 0.00537 3.11038 -0.01187 -0.01358 -3.13583 -3.11217 0.04688 0.01158 -3.11256 0.00881 -3.13252 3.13080 -0.01054 -0.00484 -3.13694 3.11917 -0.01293 3.10376 -0.04322 0.00096 3.13717 3.14020 -0.00166 -0.00269 3.13864 3.14096 -0.01016 0.00066 3.13273 0.01575 3.13768 -3.12043 0.00149 3.12261 -1.06125 1.02564 0.00177 2.10110 -2.09519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000027 0.008078 0.002187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.825379e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 17 17 3 4 5 8 6 16 11 18 11 12 27 28 9 10 13 19 14 20 15 13 14 21 22 16 23 17 24 25 26 1.629 1.6239 1.9444 1.8541 1.4641 1.4051 1.398 1.0327 1.3665 1.3887 1.0161 1.0161 1.4069 1.4077 1.4044 1.0945 1.4036 1.0939 1.4474 1.4294 1.4299 1.0959 1.0958 1.3816 1.0871 1.4942 1.1015 1.1049 1.1047 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 3 3 4 4 5 6 1 1 11 2 12 12 27 1 1 9 8 8 13 8 8 14 5 5 6 7 7 13 9 9 12 10 10 12 11 11 16 2 2 15 16 16 16 24 24 25 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 8 5 8 8 16 11 18 18 11 27 28 28 9 10 10 13 19 19 14 20 20 6 15 15 13 14 14 12 21 21 12 22 22 16 23 23 15 17 17 24 25 26 25 26 26 121.8629 100.9372 109.1557 109.2501 109.8107 104.1416 109.1377 117.8074 104.0833 115.7226 103.9009 120.9792 120.89 118.1293 117.7261 119.0422 123.2242 118.2911 120.1867 121.5127 118.0758 120.6301 121.2864 119.6268 128.0223 112.3153 120.4327 120.3553 119.2119 120.4865 119.6851 119.8283 120.7064 119.4953 119.7961 105.5736 127.0483 127.3772 109.0498 116.3989 134.543 110.2421 111.0673 110.894 108.4896 108.472 107.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 4 4 8 8 3 3 4 4 5 5 16 6 6 1 1 18 18 2 2 27 27 28 28 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 5 5 6 6 7 7 14 14 7 7 13 13 11 11 23 23 2 2 2 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 6 16 16 11 11 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 11 18 11 18 11 18 9 10 9 10 9 10 11 15 17 6 15 6 15 5 15 13 14 13 14 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 16 23 16 23 9 21 9 21 10 22 10 22 2 17 2 17 24 25 26 24 25 -153.6012 -23.944 -24.0342 105.6231 93.2363 -137.1065 -8.541 170.4916 -144.5228 34.5098 98.5958 -82.3716 1.4699 -1.5019 179.3904 -54.6577 127.6894 -178.6747 3.6724 -178.9317 -0.9303 -0.2272 179.8518 -179.762 0.317 178.2096 -0.6809 -0.7794 -179.6699 -178.3098 2.6889 0.6665 -178.3347 0.5048 -179.4755 179.3798 -0.6004 -0.2813 -179.7355 178.7131 -0.7411 177.8577 -2.4563 0.0631 179.7491 179.9235 -0.0963 -0.1546 179.8256 179.9622 -0.5852 0.0403 179.4929 0.8944 179.7729 -178.7903 0.0883 178.9626 -60.7545 58.8143 0.146 120.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:17,13,14,9,10,15,16,12,8,11,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28SOO1O1NN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s8;s8;s5s6;s7;s9s12;s10s12;s11;s2s15;s16;s5;s9;s10;s13;s14;s15;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.391638 0.000000 1.458118 5.759078 0.000000 1.457829 4.371081 2.509863 0.000000 1.722861 3.519555 2.579473 2.602753 0.000000 3.083980 1.389551 4.475728 3.004243 2.406509 0.000000 5.946279 6.518240 6.539606 6.560058 6.547750 6.311993 0.000000 1.745973 4.331690 2.593451 2.608338 2.711299 3.328938 4.200306 0.000000 2.725638 5.351033 2.943017 3.851399 3.502036 4.501358 3.705322 1.394890 0.000000 2.725881 3.847509 3.846103 2.973026 3.502378 3.079626 3.705213 1.394917 2.416004 0.000000 2.714556 2.128012 3.882979 3.205057 1.438242 1.316532 6.325271 3.101313 4.012051 3.356181 0.000000 4.535731 5.530119 5.169952 5.189773 5.196777 5.123111 1.410549 2.789757 2.415881 2.416040 5.085754 0.000000 4.023838 5.877233 4.320050 4.989812 4.700174 5.276711 2.429626 2.416009 1.394864 2.789730 4.921315 1.394702 0.000000 4.023947 4.551108 4.979261 4.347833 4.700404 4.131114 2.429432 2.415950 2.789627 1.394838 4.403062 1.394903 2.415848 0.000000 3.938188 2.229551 4.944392 4.580776 2.486497 2.277446 6.563198 4.033420 4.643934 4.231332 1.385266 5.489343 5.338315 4.983574 0.000000 4.773167 1.357535 5.973551 5.115104 3.544236 2.240419 6.663542 4.668596 5.416358 4.448927 2.148809 5.733294 5.905369 5.032912 1.369810 0.000000 6.219299 2.404134 7.402733 6.548516 4.979166 3.605975 7.275827 5.960727 6.589725 5.607757 3.609803 6.568875 6.872637 5.937742 2.610227 1.467924 0.000000 2.372406 4.223457 2.709701 3.476146 1.028289 3.292310 6.891822 3.253923 3.677073 4.236067 2.103923 5.582440 4.879395 5.313325 2.664565 3.941741 5.273632 0.000000 2.891502 6.003224 2.592455 4.201350 3.573711 5.084734 4.568010 2.167894 1.086285 3.408934 4.374385 3.391353 2.140376 3.875693 4.956708 5.930880 7.130916 3.479329 0.000000 2.899978 3.402654 4.207398 2.631654 3.601320 2.603168 4.561915 2.171866 3.410765 1.085386 3.276938 3.387103 3.874357 2.134410 4.285863 4.297655 5.466367 4.500749 4.324722 0.000000 4.873188 6.813690 4.928401 5.941911 5.481693 6.258796 2.670505 3.396458 2.147553 3.876752 5.781059 2.162043 1.087080 3.405595 6.064730 6.703064 7.588313 5.495947 2.448794 4.961409 0.000000 4.873396 4.669243 5.934665 4.959592 5.484816 4.469366 2.670064 3.396403 3.876620 2.147524 4.984111 2.162184 3.405523 1.087067 5.505827 5.289048 6.025341 6.175540 4.962737 2.440514 4.311582 0.000000 4.439016 3.275589 5.193122 5.301216 2.895357 3.319638 6.908827 4.538653 4.874400 4.947731 2.237611 5.888852 5.549662 5.614194 1.079857 2.200976 3.049805 2.667227 4.998533 5.165127 6.115708 6.226240 0.000000 6.667289 3.331112 7.713480 7.182132 5.296840 4.364582 7.614328 6.410004 6.855712 6.230096 4.064765 6.954330 7.115958 6.515459 2.810965 2.124367 1.094436 5.384430 7.279031 6.234060 7.709124 6.703107 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.18121 0.51791 0.24763 0.51774 0.24372 0.51029 0.21348 0.50965 0.24664 0.50853 0.23780 0.50807 0.23401 0.49700 0.19462 0.49670 0.19282 0.7270 9.2089 5.1167 10.5600 -88.1192 -111.1021 -103.0481 8.4401 -6.5736 -6.2648 12.6373 -10.3457 -2.2916 8.4401 -6.5736 -6.2648 7.7604 150.6131 18.3020 8.6482 92.4755 36.0757 7.2915 25.2413 -1.6103 2.1293 -2860.5944 -2150.9991 -532.3566 108.3082 72.0029 178.1210 -24.3551 -18.4950 -36.1786 -665.4862 -575.8445 -446.4210 37.9831 -42.9067 33.7915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:17,13,14,9,10,15,16,12,8,11,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28SOO1O1NN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s8;s8;s5s6;s7;s9s12;s10s12;s11;s2s15;s16;s5;s9;s10;s13;s14;s15;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621107 0.000000 1.628962 6.026986 0.000000 1.623945 4.362254 2.843169 0.000000 1.944410 3.571509 2.763360 2.915478 0.000000 3.299932 1.464142 4.745392 3.342138 2.389695 0.000000 6.038607 7.911065 6.735903 6.759536 6.811220 6.703158 0.000000 1.854064 5.096178 2.841329 2.848794 2.996641 3.656944 4.185022 0.000000 2.800741 6.336608 3.064200 4.042485 3.835397 4.876923 3.727146 1.406913 0.000000 2.820184 4.667430 4.129798 3.206991 3.678172 3.370197 3.728007 1.407750 2.476197 0.000000 2.876007 2.229887 4.009117 3.197821 1.398026 1.366508 7.337857 3.783175 4.858980 3.994828 0.000000 4.650041 6.822774 5.395345 5.417416 5.485154 5.529404 1.388652 2.796375 2.460105 2.462623 6.069345 0.000000 4.110314 7.099877 4.458687 5.186913 5.024596 5.687325 2.445849 2.413414 1.404375 2.844506 5.903663 1.429352 0.000000 4.121411 5.664192 5.243857 4.566993 4.903343 4.465637 2.445361 2.410796 2.839935 1.403647 5.215671 1.429876 2.466274 0.000000 4.107862 2.269447 5.035755 4.184524 2.557792 2.337596 8.749014 5.213857 6.268254 5.398737 1.447407 7.501640 7.337289 6.610383 0.000000 4.976710 1.405111 6.141166 4.775051 3.618441 2.338153 9.013363 5.834355 7.007209 5.687474 2.253345 7.854263 7.931930 6.796586 1.381598 0.000000 6.427300 2.464504 7.563310 6.075379 5.084330 3.729134 10.336019 7.299660 8.491384 7.060211 3.740351 9.229079 9.383350 8.114168 2.652804 1.494163 0.000000 2.413353 4.291457 2.628087 3.411705 1.032651 3.293216 7.598468 3.726877 4.356252 4.597540 2.067364 6.268431 5.628263 5.813786 2.746595 4.027777 5.397290 0.000000 2.904305 6.876216 2.557653 4.315092 3.902494 5.417493 4.627249 2.173951 1.094550 3.457679 5.127374 3.461996 2.185684 3.934056 6.448772 7.361362 8.855344 4.166692 0.000000 2.945233 3.861090 4.480347 2.845863 3.617803 2.727071 4.623737 2.178904 3.459974 1.093919 3.572760 3.461728 3.938047 2.182126 4.863674 4.963251 6.258313 4.592383 4.347981 0.000000 4.967861 8.110402 5.031531 6.135267 5.840656 6.691160 2.689190 3.410691 2.167432 3.940432 6.817913 2.191450 1.095933 3.460609 8.228526 8.890875 10.350083 6.332366 2.519315 5.033971 0.000000 4.984563 5.767599 6.230601 5.192012 5.651927 4.770601 2.687587 3.407559 3.935684 2.164610 5.734811 2.191450 3.460156 1.095784 7.049186 7.025938 8.228644 6.619642 5.029812 2.511349 4.368282 0.000000 4.557475 3.324894 5.173827 4.719440 2.972980 3.378639 9.554262 5.865923 6.807038 6.240903 2.274334 8.277506 7.962870 7.484169 1.087054 2.216744 3.096116 2.763290 6.824383 5.786137 8.786390 8.002426 0.000000 6.839085 3.391623 7.793706 6.544766 5.401178 4.478943 11.140379 7.896971 9.032873 7.818261 4.178510 9.986376 10.014605 8.936661 2.844801 2.141187 1.101497 5.510005 9.280153 7.071338 10.943100 9.136865 2.881051 0.000000 7.082423 2.776630 8.264318 6.847756 5.644646 4.105590 10.435114 7.744918 8.891284 7.401833 4.298778 9.421823 9.666767 8.320624 3.353072 2.154086 1.104863 6.024850 9.315465 6.628093 10.615985 8.349376 3.846642 1.790508 0.000000 6.736307 2.760160 7.954590 6.120983 5.651461 4.101126 10.627698 7.615808 8.894216 7.261992 4.293264 9.530602 9.772903 8.319148 3.348867 2.151777 1.104676 6.023581 9.314870 6.351567 10.786220 8.348297 3.840771 1.790158 1.782759 0.000000 6.617133 8.766184 7.111434 7.466725 7.396833 7.514854 1.016073 4.788751 4.056269 4.557596 8.043846 2.100783 2.660305 3.371982 9.460971 9.811125 11.161479 8.104764 4.790004 5.520424 2.469866 3.701211 10.208768 11.926838 11.258834 11.502874 0.000000 6.620027 7.991160 7.478560 7.173010 7.336794 6.904723 1.016103 4.785966 4.554669 4.053505 7.698085 2.099910 3.371658 2.657673 9.071978 9.186764 10.432388 8.194496 5.521687 4.781466 3.702699 2.465783 9.947078 11.302985 10.468993 10.662079 1.743095 0.000000 0.7435705 0.2283406 0.1905591 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= 196 196 196 196 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7150 LenP2D= 22862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1173.74224851836 -1173.65783544824 0.084413070121 -1174.09734732581 -0.439511877571 -1174.21270381937 -0.115356493564 -1174.29110401388 -0.078400194508 -1174.30982261283 -0.018718598948 -1174.31132100657 -0.001498393738 -1174.31171899599 -0.000397989425 -1174.31177285387 -0.000053857879 -1174.31177444016 -0.000001586284 -1174.31170088779 0.000073552363 -1174.31170069402 0.000000193778 -1174.31170136556 -0.000000671545 -1174.31170167625 -0.000000310686 -1174.31170171222 -0.000000035972 -1174.31170171557 -0.000000003356 -1174.31170171574 -0.000000000163 -1174.31170171575 -0.000000000009 -1174.31170171578 -0.000000000038 -1174.31170172 19 1.171825429814e+03 -5.508897110519e+03 1.787830576138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206217456. IVT= 142206 IEndB= 142206 NGot= 2818572288 MDV= 2616415033 LenX= 2616415033 LenY= 2616374592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86014510e-01 3.62306294e+00 2.01307386e+00 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010524998 0.088428218 0.023311330 -0.011953400 0.029228768 -0.028273702 0.068575603 -0.115189068 0.103055856 -0.040592156 -0.035186031 -0.150604831 -0.046246409 0.031139055 0.016210681 0.015212846 -0.026082061 -0.040462727 -0.010417896 -0.015322037 0.000383810 0.019227389 0.034190276 -0.000695195 0.004295296 -0.000416694 0.011584494 -0.000308391 0.006465817 -0.014181411 0.035489302 -0.072895805 0.033773463 0.023997597 0.038062197 -0.000156260 0.001281604 -0.012768084 0.014340434 -0.010508899 -0.003506898 -0.012368313 -0.016402050 0.021459559 0.022246157 -0.015456823 0.019445309 0.022168096 -0.005251446 0.008293800 0.003903915 0.000784264 -0.002519650 -0.005112610 -0.000082707 -0.006728074 0.002488098 -0.005489535 -0.004918954 -0.002040108 0.004138580 0.001430662 0.003899189 0.000042405 0.003872482 -0.004069122 0.000481099 -0.000731547 0.003321831 -0.000485067 0.000112024 0.004401349 0.001666433 0.006319911 -0.003138074 -0.006012281 0.001708771 -0.003738829 0.003167280 0.002511274 0.001607842 0.001372359 0.003596781 -0.001855363 0.150604831 0.031967324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1174.39298665409 -1174.39303770382 -0.000051049729 -1174.39301703105 0.000020672771 -1174.39304016331 -0.000023132262 -1174.39304089004 -0.000000726722 -1174.39304100394 -0.000000113902 -1174.39304103031 -0.000000026367 -1174.39304103386 -0.000000003555 -1174.39304103408 -0.000000000220 -1174.39304103413 -0.000000000047 -1174.39304103412 0.000000000008 -1174.39304103 11 1.169774327118e+03 -5.340453466324e+03 1.705536893218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206217456. IVT= 142206 IEndB= 142206 NGot= 2818572288 MDV= 2616415033 LenX= 2616415033 LenY= 2616374592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297153 -18.842459 -18.766679 -18.764943 -14.043248 -14.037806 -14.030639 -9.981887 -9.980206 -9.975737 -9.948719 -9.930886 -9.927743 -9.922150 -9.921766 -9.920107 -9.919236 -7.888163 -5.908074 -5.906284 -5.905351 -1.034629 -0.973548 -0.880610 -0.864324 -0.860706 -0.790824 -0.771504 -0.735639 -0.703221 -0.698345 -0.665153 -0.631088 -0.580507 -0.562818 -0.553212 -0.523209 -0.497364 -0.495189 -0.479408 -0.466737 -0.439234 -0.432764 -0.418149 -0.416857 -0.409988 -0.396264 -0.388319 -0.387156 -0.373024 -0.370302 -0.365586 -0.361507 -0.331648 -0.324571 -0.308154 -0.295975 -0.270368 -0.254708 -0.248603 -0.245566 -0.240610 -0.238026 -0.232682 -0.207295 -0.196782 -0.106466 -0.064792 -0.053210 -0.047689 -0.016785 0.003104 0.012453 0.022365 0.034087 0.044797 0.071729 0.088430 0.090583 0.092963 0.101260 0.109808 0.130240 0.142160 0.145323 0.147401 0.161250 0.162741 0.165018 0.171673 0.198554 0.208406 0.216408 0.229163 0.235541 0.237616 0.262675 0.264455 0.289072 0.290184 0.296377 0.302786 0.320984 0.323331 0.325175 0.334001 0.346811 0.356058 0.364657 0.366727 0.375757 0.379059 0.384309 0.390314 0.398297 0.402185 0.407672 0.419859 0.426750 0.431606 0.438834 0.449063 0.466181 0.470800 0.482153 0.496465 0.509051 0.514165 0.535515 0.564476 0.571715 0.595817 0.607056 0.612628 0.625623 0.638531 0.646633 0.651314 0.659041 0.675583 0.698198 0.726749 0.727927 0.754885 0.767149 0.783945 0.792330 0.808294 0.822074 0.841914 0.850129 0.864265 0.879938 0.888043 0.904665 0.917806 0.936104 0.968155 0.976580 1.002002 1.023345 1.034988 1.048515 1.053439 1.073947 1.108244 1.122766 1.192892 1.200412 1.209210 1.288509 1.313839 1.328280 1.382611 1.415308 1.457314 1.466890 1.594973 1.703956 5.068292 5.090301 5.146357 7.390268 22.259095 22.310574 22.481202 22.520998 22.557376 22.605984 22.612286 22.680926 22.691772 22.760686 31.459753 31.471092 31.526015 41.427063 41.451477 41.481699 191.633617 121.098181 29.116128 29.118649 29.118821 22.047742 22.046522 22.046802 15.956441 15.955257 15.958067 15.953206 15.954878 15.954668 15.953877 15.955123 15.954969 15.955812 18.407329 17.469273 17.476431 17.476444 2.392274 2.576595 2.854253 1.852592 2.053813 1.630107 2.156152 1.870258 1.948844 1.619796 1.558764 2.404101 1.419683 1.802880 1.774209 1.791886 1.293894 1.392385 1.420487 1.805113 2.128238 1.551020 1.284036 1.618349 1.316108 1.385115 1.543209 2.189040 1.245449 1.334121 1.644497 1.127737 2.274073 1.385977 1.581791 1.494500 2.092743 1.987174 2.165288 1.708816 1.847377 2.064622 1.774085 1.934957 1.616133 2.985997 2.441341 1.404538 2.097196 2.375352 2.548739 2.693875 2.900180 2.022224 1.434932 1.562089 1.196429 1.460394 1.548104 1.342638 1.328758 2.008939 1.319861 1.279495 1.384868 0.969404 1.521783 1.576251 1.532545 1.678650 0.937764 1.186680 1.806876 1.391456 1.269882 1.244156 1.375056 1.378958 1.403141 1.433877 1.513189 1.624454 1.672373 1.542499 2.032717 1.875164 1.901601 1.598447 2.019813 1.458040 2.279709 2.110614 2.006675 1.885468 1.928599 1.869083 2.523777 2.373073 1.989922 2.395013 2.404790 2.063374 2.303263 2.001894 1.976800 2.008899 2.121929 2.791824 2.456089 2.327900 2.571767 3.044302 2.284001 2.696857 2.100845 2.508465 2.417111 2.267416 2.209552 2.556046 2.400214 2.531779 2.370833 2.552013 2.731408 2.632650 2.684717 2.727989 2.763735 2.630195 2.765850 2.772273 3.123115 2.850512 2.785503 2.884904 2.856260 3.016766 3.231302 3.054405 3.040949 2.559342 2.767729 2.768900 2.731714 2.793468 2.583078 2.734383 2.725899 2.759595 3.841611 2.962462 3.448347 4.652159 3.240186 4.388552 4.594327 5.110309 13.868298 13.825346 13.866724 29.757707 57.409663 57.410109 57.407201 57.409280 57.406430 57.388617 57.392931 57.389827 57.397297 57.383400 80.067959 80.071001 80.068648 105.855821 105.852506 105.844213 495.400586 1.169774327118D+03 PT4259.500S 2017-04-14T05:03:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N N C C C C C C C C C C H H H H H H H H H H H 1.127052 -0.181202 -0.565781 -0.502778 -0.673896 -0.028420 -0.699015 -0.218772 -0.230779 -0.161344 0.304227 0.540898 -0.401571 -0.425305 -0.537122 0.374832 -0.766800 0.339904 0.273732 0.308755 0.234465 0.238536 0.276236 0.243706 0.253673 0.257915 0.308377 0.310479 0.00000 -14.03781 -14.03064 -9.98189 -9.98021 -9.97574 -9.94872 -9.93089 -9.92774 -9.92215 -9.92177 -9.92011 -9.91924 -7.88816 -5.90807 -5.90628 -5.90535 -1.03463 -0.97355 -0.88061 -0.86432 -0.86071 -0.79082 -0.77150 -0.73564 -0.70322 -0.69834 -0.66515 -0.63109 -0.58051 -0.56282 -0.55321 -0.52321 -0.49736 -0.49519 -0.47941 -0.46674 -0.43923 -0.43276 -0.41815 -0.41686 -0.40999 -0.39626 -0.38832 -0.38716 -0.37302 -0.37030 -0.36559 -0.36151 -0.33165 -0.32457 -0.30815 -0.29597 -0.27037 -0.25471 -0.24860 -0.24557 -0.24061 -0.23803 -0.23268 -0.20729 -0.19678 -0.10647 -0.06479 -0.05321 -0.04769 -0.01679 0.00310 0.01245 0.02237 0.03409 0.04480 0.07173 0.08843 0.09058 0.09296 0.10126 0.10981 0.13024 0.14216 0.14532 0.14740 0.16125 0.16274 0.16502 0.17167 0.19855 0.20841 0.21641 0.22916 0.23554 0.23762 0.26267 0.26446 0.28907 0.29018 0.29638 0.30279 0.32098 0.32333 0.32517 0.33400 0.34681 0.35606 0.36466 0.36673 0.37576 0.37906 0.38431 0.39031 0.39830 0.40218 0.40767 0.41986 0.42675 0.43161 0.43883 0.44906 0.46618 0.47080 0.48215 0.49647 0.50905 0.51416 0.53551 0.56448 0.57171 0.59582 0.60706 0.61263 0.62562 0.63853 0.64663 0.65131 0.65904 0.67558 0.69820 0.72675 0.72793 0.75488 0.76715 0.78394 0.79233 0.80829 0.82207 0.84191 0.85013 0.86426 0.87994 0.88804 0.90467 0.91781 0.93610 0.96816 0.97658 1.00200 1.02334 1.03499 1.04852 1.05344 1.07395 1.10824 1.12277 1.19289 1.20041 1.20921 1.28851 1.31384 1.32828 1.38261 1.41531 1.45731 1.46689 1.59497 1.70396 5.06829 5.09030 5.14636 7.39027 22.25910 22.31057 22.48120 22.52100 22.55738 22.60598 22.61229 22.68093 22.69177 22.76069 31.45975 31.47109 31.52602 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22732 0.97838 1.00446 1.14963 0.59396 1.79744 1.79687 1.79582 0.20948 0.20906 0.20872 0.70071 0.69798 0.69031 0.49176 0.44087 0.33052 1.13263 0.85896 0.97852 0.91844 0.93651 1.19940 1.20596 0.17926 0.40201 0.40316 1.13286 0.85889 0.97995 1.01333 1.19733 0.98630 1.07853 0.48612 0.37427 0.43755 1.13288 0.85887 0.98316 1.01710 1.14921 1.21271 0.89169 0.44698 0.48676 0.31742 1.15961 0.83060 0.84724 0.86830 1.02857 1.00069 0.93806 0.30905 0.28338 0.29899 1.16034 0.82962 0.93654 0.85180 0.84150 0.89379 0.98729 0.15006 0.18057 0.23954 1.15903 0.83141 0.81189 0.75845 0.99086 1.05887 1.10639 0.23871 0.33471 0.39709 1.17437 0.81397 0.74577 0.57273 0.81622 0.86437 0.91703 0.00302 0.06495 0.11540 1.17440 0.81406 0.75656 0.54093 0.88134 0.88677 0.84269 -0.03033 0.17780 0.18552 1.17440 0.81403 0.76039 0.53145 0.94303 0.83710 0.82828 0.10014 0.01316 0.14478 1.17439 0.81419 0.78529 0.24953 0.88467 0.83445 0.84693 0.00755 0.05179 0.10688 1.17447 0.81412 0.77375 0.30524 0.85537 0.84070 0.85172 -0.08407 -0.02805 -0.02208 1.17431 0.81418 0.74544 0.53809 0.91511 0.86226 0.85712 0.19191 0.12086 0.17086 1.17431 0.81416 0.74582 0.54434 0.88449 0.88819 0.86201 0.07332 0.22515 0.19696 1.17426 0.81422 0.74546 0.52242 0.87384 0.89727 0.89142 0.11291 0.20956 0.25635 1.17453 0.81405 0.78705 0.29824 0.84754 0.84798 0.80608 -0.12419 0.06216 0.09835 1.17415 0.81438 0.72508 0.71504 0.86716 0.93632 0.94617 0.14469 0.20925 0.22332 0.48738 0.19012 0.50695 0.20897 0.50453 0.20327 0.51348 0.25589 0.51331 0.25381 0.50852 0.22348 0.50663 0.25229 0.50429 0.24392 0.50394 0.24045 0.49403 0.19159 0.49379 0.19016 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 23 24 25 26 27 28 S O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.935642 -0.214838 -0.545145 -0.496775 -0.564488 -0.071042 -0.687407 -0.087841 -0.229745 -0.146765 0.244341 0.518825 -0.390145 -0.408749 -0.497717 0.388202 -0.755558 0.322505 0.284079 0.292192 0.230629 0.232880 0.268004 0.241088 0.251789 0.255608 0.314381 0.316052 0.00000 7.06298926e-01 1.81518103e+00 6.83612526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7952 4.6137 1.7376 5.2468 -51.2666 -113.0689 -106.5023 11.8878 -8.4673 -7.3068 39.0127 -22.7896 -16.2230 11.8878 -8.4673 -7.3068 35.8853 5.0723 -50.4488 19.6409 80.9290 12.4117 -8.9062 -11.0486 -33.9312 -11.8531 -3765.2585 -1456.4731 -528.6567 324.7473 183.1086 198.3852 116.2433 182.0854 87.3334 -906.6621 -961.3406 -316.6317 -48.2041 -22.6171 66.7357 0 -1174.393041 6.104E-9 4.695E-5 29.0049512,-16.9435319,-12.0614192,8.8382789,-6.2952294,-5.4324337 C01 [X(C10H11N3O3S1)] 0.7062989 1.815181 0.6836125 @ -0.000096821 0.000087483 -0.000249277 -0.000024931 0.000010614 -0.000016476 0.000011391 -0.000051590 0.000061328 0.000106234 0.000008825 0.000135635 0.000081947 0.000047061 0.000016417 -0.000005992 0.000014633 -0.000008516 -0.000035558 -0.000030621 0.000016429 -0.000058501 -0.000105250 0.000107482 0.000016455 0.000031606 -0.000040084 0.000027322 0.000046711 -0.000036913 0.000007506 -0.000052196 0.000020852 0.000038559 0.000019179 -0.000018475 -0.000028282 -0.000036673 0.000018809 -0.000047030 -0.000021775 0.000000343 0.000032289 -0.000037593 0.000044655 0.000007423 0.000040528 -0.000035954 -0.000003195 -0.000008393 0.000016877 -0.000052852 0.000015727 -0.000027179 -0.000000025 -0.000001084 0.000003788 -0.000002547 -0.000009794 0.000004645 0.000004177 0.000008598 -0.000001784 0.000005251 -0.000001161 0.000003483 -0.000014724 0.000008507 -0.000008013 0.000007385 -0.000004874 -0.000004761 -0.000004420 0.000000902 0.000003308 0.000006680 0.000013375 -0.000001604 0.000008812 0.000006851 -0.000003890 0.000013446 0.000000407 -0.000001124 242.19029999999987 AuxInfo=1/0/N:17,13,14,9,10,15,16,12,8,11,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28SOO1O1NN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s8;s8;s5s6;s7;s9s12;s10s12;s11;s2s15;s16;s5;s9;s10;s13;s14;s15;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000005329 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.19029999999987 0 1 AuxInfo=1/0/N:17,13,14,9,10,15,16,12,8,11,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28SOO1O1NN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s8;s8;s5s6;s7;s9s12;s10s12;s11;s2s15;s16;s5;s9;s10;s13;s14;s15;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15032.inp" -scrdir="/scratch/" chk=000005329-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005329 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000063 0.081368 0.032541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.7491840846 200 464 200 66 66 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 28 28 28 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 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:17,13,14,9,10,15,16,12,8,11,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28SOO1O1NN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s8;s8;s5s6;s7;s9s12;s10s12;s11;s2s15;s16;s5;s9;s10;s13;s14;s15;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621108 0.000000 1.628961 6.026986 0.000000 1.623946 4.362254 2.843169 0.000000 1.944410 3.571510 2.763360 2.915479 0.000000 3.299931 1.464142 4.745391 3.342138 2.389695 0.000000 6.038608 7.911065 6.735902 6.759536 6.811220 6.703158 0.000000 1.854065 5.096178 2.841328 2.848794 2.996641 3.656944 4.185022 0.000000 2.800741 6.336608 3.064200 4.042486 3.835397 4.876923 3.727146 1.406913 0.000000 2.820184 4.667429 4.129797 3.206991 3.678171 3.370196 3.728007 1.407751 2.476198 0.000000 2.876007 2.229888 4.009117 3.197821 1.398026 1.366508 7.337858 3.783175 4.858980 3.994828 0.000000 4.650040 6.822773 5.395344 5.417416 5.485153 5.529403 1.388653 2.796374 2.460104 2.462623 6.069345 0.000000 4.110315 7.099877 4.458687 5.186914 5.024596 5.687324 2.445849 2.413415 1.404375 2.844507 5.903664 1.429352 0.000000 4.121411 5.664192 5.243856 4.566993 4.903342 4.465636 2.445361 2.410796 2.839934 1.403647 5.215671 1.429875 2.466273 0.000000 4.107861 2.269447 5.035754 4.184524 2.557792 2.337596 8.749014 5.213856 6.268254 5.398737 1.447406 7.501639 7.337289 6.610382 0.000000 4.976709 1.405111 6.141165 4.775050 3.618441 2.338154 9.013362 5.834354 7.007209 5.687473 2.253344 7.854262 7.931930 6.796586 1.381598 0.000000 6.427300 2.464505 7.563310 6.075380 5.084331 3.729135 10.336019 7.299660 8.491384 7.060211 3.740351 9.229078 9.383350 8.114169 2.652804 1.494164 0.000000 2.413352 4.291457 2.628087 3.411705 1.032651 3.293216 7.598468 3.726877 4.356252 4.597540 2.067364 6.268430 5.628263 5.813786 2.746595 4.027777 5.397290 0.000000 2.904305 6.876216 2.557652 4.315093 3.902494 5.417493 4.627249 2.173950 1.094549 3.457680 5.127374 3.461996 2.185684 3.934055 6.448771 7.361361 8.855344 4.166692 0.000000 2.945233 3.861090 4.480346 2.845863 3.617803 2.727070 4.623737 2.178904 3.459974 1.093919 3.572760 3.461727 3.938047 2.182127 4.863673 4.963250 6.258313 4.592384 4.347981 0.000000 4.967861 8.110402 5.031530 6.135267 5.840656 6.691160 2.689191 3.410691 2.167432 3.940433 6.817913 2.191451 1.095933 3.460609 8.228526 8.890874 10.350083 6.332366 2.519315 5.033971 0.000000 4.984563 5.767598 6.230599 5.192011 5.651926 4.770600 2.687587 3.407558 3.935684 2.164609 5.734810 2.191449 3.460156 1.095784 7.049185 7.025937 8.228644 6.619641 5.029811 2.511349 4.368282 0.000000 4.557474 3.324895 5.173827 4.719441 2.972980 3.378639 9.554262 5.865923 6.807038 6.240903 2.274333 8.277505 7.962870 7.484169 1.087054 2.216744 3.096116 2.763289 6.824382 5.786138 8.786390 8.002425 0.000000 6.839085 3.391624 7.793706 6.544766 5.401178 4.478943 11.140379 7.896971 9.032873 7.818261 4.178510 9.986375 10.014605 8.936661 2.844802 2.141188 1.101497 5.510005 9.280153 7.071338 10.943101 9.136865 2.881051 0.000000 7.082424 2.776631 8.264318 6.847757 5.644647 4.105591 10.435115 7.744919 8.891284 7.401833 4.298778 9.421823 9.666767 8.320624 3.353072 2.154087 1.104863 6.024851 9.315465 6.628093 10.615986 8.349376 3.846643 1.790508 0.000000 6.736307 2.760160 7.954589 6.120983 5.651461 4.101126 10.627698 7.615808 8.894216 7.261991 4.293264 9.530602 9.772903 8.319148 3.348867 2.151778 1.104676 6.023581 9.314870 6.351568 10.786220 8.348297 3.840772 1.790158 1.782759 0.000000 6.617133 8.766184 7.111434 7.466725 7.396833 7.514854 1.016073 4.788751 4.056270 4.557596 8.043847 2.100784 2.660305 3.371982 9.460971 9.811125 11.161480 8.104765 4.790005 5.520424 2.469867 3.701212 10.208768 11.926839 11.258835 11.502874 0.000000 6.620028 7.991160 7.478560 7.173010 7.336794 6.904723 1.016103 4.785966 4.554670 4.053505 7.698086 2.099911 3.371658 2.657673 9.071978 9.186764 10.432388 8.194496 5.521688 4.781467 3.702700 2.465784 9.947078 11.302986 10.468993 10.662080 1.743095 0.000000 C10H11N3O3S 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 0 0 0 0 0 0 242.19029999999987 AuxInfo=1/0/N:17,13,14,9,10,15,16,12,8,11,7,6,5,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28SOO1O1NN2NC3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;s1;s2;;s1;s8;s8;s5s6;s7;s9s12;s10s12;s11;s2s15;s16;s5;s9;s10;s13;s14;s15;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7435705 0.2283406 0.1905591 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= 8256 NPrTT= 42005 LenC2= 7150 LenP2D= 22862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1173.79127483472 -1173.41994169637 0.371333138349 -1173.81575211103 -0.395810414665 -1172.95527825250 0.860473858527 -1174.16155446985 -1.206276217346 -1174.27015959620 -0.108605126346 -1174.38256592107 -0.112406324876 -1174.38921512068 -0.006649199612 -1174.39237262030 -0.003157499614 -1174.39281498784 -0.000442367546 -1174.39285822161 -0.000043233765 -1174.39287574483 -0.000017523218 -1174.39287759751 -0.000001852687 -1174.39304332914 -0.000165731624 -1174.39304340262 -0.000000073481 -1174.39304339766 0.000000004957 -1174.39304372541 -0.000000327746 -1174.39304378027 -0.000000054863 -1174.39304378656 -0.000000006291 -1174.39304378750 -0.000000000941 -1174.39304378759 -0.000000000089 -1174.39304378762 -0.000000000032 -1174.39304378760 0.000000000022 -1174.39304379 23 1.169774328616e+03 -5.340453449205e+03 1.705536892718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217784. IVT= 142534 IEndB= 142534 NGot= 2818572288 MDV= 2616414705 LenX= 2616414705 LenY= 2616374264 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 5.50D+02 1.07D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 2.51D+02 2.91D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 1.47D+00 1.91D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 8.82D-04 2.91D-03. 71 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.80D-07 4.95D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 2.87D-11 6.98D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 2.94D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.001 -8.242 172.681 -13.042 -16.302 105.559 428.229 -10.165 415.479 -49.649 -66.534 250.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.700S 2017-04-14T05:05:42.000+02:00 -88.29714 -18.84247 -18.76668 -18.76493 -14.04327 -14.03781 -14.03064 -9.98189 -9.98022 -9.97574 -9.94870 -9.93088 -9.92774 -9.92215 -9.92177 -9.92010 -9.91924 -7.88816 -5.90807 -5.90628 -5.90534 -1.03464 -0.97354 -0.88061 -0.86432 -0.86071 -0.79082 -0.77151 -0.73564 -0.70322 -0.69834 -0.66516 -0.63109 -0.58050 -0.56282 -0.55321 -0.52321 -0.49737 -0.49519 -0.47941 -0.46674 -0.43923 -0.43277 -0.41815 -0.41685 -0.40998 -0.39626 -0.38832 -0.38715 -0.37303 -0.37031 -0.36558 -0.36150 -0.33166 -0.32457 -0.30816 -0.29598 -0.27037 -0.25472 -0.24860 -0.24556 -0.24061 -0.23802 -0.23268 -0.20730 -0.19678 -0.10647 -0.06479 -0.05320 -0.04769 -0.01678 0.00308 0.01245 0.02238 0.03408 0.04479 0.07173 0.08843 0.09058 0.09297 0.10126 0.10980 0.13023 0.14216 0.14531 0.14740 0.16123 0.16274 0.16502 0.17167 0.19856 0.20841 0.21641 0.22916 0.23553 0.23760 0.26266 0.26446 0.28905 0.29016 0.29637 0.30278 0.32100 0.32339 0.32513 0.33399 0.34681 0.35608 0.36467 0.36672 0.37575 0.37905 0.38430 0.39033 0.39830 0.40215 0.40764 0.41986 0.42675 0.43162 0.43883 0.44905 0.46617 0.47080 0.48215 0.49648 0.50901 0.51414 0.53552 0.56448 0.57172 0.59581 0.60706 0.61263 0.62561 0.63848 0.64664 0.65129 0.65902 0.67558 0.69819 0.72674 0.72793 0.75490 0.76714 0.78395 0.79231 0.80829 0.82208 0.84189 0.85011 0.86427 0.87996 0.88805 0.90468 0.91780 0.93613 0.96817 0.97660 1.00202 1.02339 1.03495 1.04850 1.05345 1.07396 1.10825 1.12276 1.19287 1.20042 1.20921 1.28852 1.31382 1.32829 1.38260 1.41531 1.45728 1.46687 1.59495 1.70395 5.06829 5.09031 5.14639 7.39029 22.25910 22.31057 22.48119 22.52101 22.55738 22.60598 22.61229 22.68093 22.69178 22.76069 31.45974 31.47109 31.52600 41.42706 41.45149 41.48169 191.63363 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 23 24 25 26 27 28 S O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.935662 -0.214851 -0.545178 -0.496771 -0.564402 -0.070953 -0.687339 -0.087583 -0.229765 -0.146845 0.244048 0.518677 -0.390069 -0.408768 -0.497668 0.388280 -0.755590 0.322488 0.284053 0.292200 0.230597 0.232868 0.267966 0.241097 0.251789 0.255619 0.314383 0.316054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N N N C C C C C C C C C C 0.935662 -0.214851 -0.545178 -0.496771 -0.241913 -0.070953 -0.056902 -0.087583 0.054288 0.145355 0.244048 0.518677 -0.159472 -0.175900 -0.229702 0.388280 -0.007085 0.00000 5.86345018e-01 -1.56685661e+00 -1.20923063e+00 2.57001450e+02 -8.24185522e+00 1.72681280e+02 -1.30421083e+01 -1.63020250e+01 1.05559064e+02 -8.5747 -0.0022 -0.0014 -0.0007 0.4858 5.2263 15.1312 27.3490 46.1075 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6293 27.2936 46.0696 69.9049 85.0381 95.6102 133.3570 148.5164 178.1284 196.9061 229.5760 238.5864 277.9480 318.1160 323.2877 369.7378 400.0461 403.3680 410.3810 412.5282 426.4464 437.3428 440.6514 518.8232 578.1957 599.3668 612.8006 622.6287 673.0554 717.7130 726.4661 743.1240 801.3280 810.0232 813.6948 816.4867 833.3766 858.9278 924.4899 944.9486 948.4213 965.6282 980.5512 996.7196 1002.3514 1022.8741 1048.8013 1051.7235 1134.7372 1141.5639 1187.3032 1189.7761 1254.8065 1305.3671 1325.1675 1400.0105 1402.9604 1408.2179 1437.4306 1439.5625 1456.0007 1469.5119 1490.5034 1584.4273 1606.8714 1613.6250 1648.6204 2995.0285 3076.6836 3113.8605 3135.7544 3138.6824 3165.0512 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