Gaussian 09 GINC-KIMIK2062 CBGUSER 000099558 EM64L-G09RevD.01 28-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 152.1307 0 1 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:22SOO1NNCCCCC3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s2s3s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1047.inp" -scrdir="/scratch/" chk=000099558.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 000099558 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 7 8 10 22 10 6 18 19 9 20 21 7 10 11 12 13 9 14 15 16 17 1.8215 1.8065 1.357 0.9809 1.2255 1.4642 1.0195 1.0194 1.4598 1.0192 1.0192 1.5299 1.5173 1.0969 1.0957 1.0963 1.5236 1.0956 1.0957 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 18 9 9 20 4 4 4 7 7 10 1 1 1 6 6 12 1 1 1 9 9 14 5 5 5 8 8 16 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 22 18 19 19 20 21 21 7 10 11 10 11 11 6 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 3 6 6 98.167 111.9011 109.5677 109.5802 106.1277 109.6866 109.3361 106.2645 110.0148 107.525 108.2718 112.2589 109.6684 108.9993 111.9589 108.3821 107.9189 110.0707 110.2561 108.1425 110.3462 108.8181 108.9399 110.2425 110.1225 108.3245 109.8524 108.5575 108.8623 110.694 110.8322 107.9777 122.8155 113.7946 123.3685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 22 22 18 18 18 19 19 19 20 20 20 21 21 21 4 4 4 10 10 10 11 11 11 4 4 7 7 11 11 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 6 12 13 9 14 15 3 6 7 10 11 7 10 11 8 16 17 8 16 17 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 5 16 17 5 16 17 5 16 17 -177.1201 61.2854 -55.6063 179.9995 -58.921 58.9904 0.595 178.9645 173.7198 -63.7469 53.8852 57.6587 -179.8081 -62.176 -60.8698 177.964 60.6579 -177.0241 61.8098 -55.4963 178.9584 -60.4231 58.7995 59.2641 179.8826 -60.8948 -62.0586 58.5599 177.7825 117.8037 -63.8371 -121.0605 57.2987 0.645 179.0043 -179.986 -60.1122 59.6728 59.7871 179.6608 -60.5541 -59.6847 60.1891 179.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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= 3916 NPrTT= 19160 LenC2= 3603 LenP2D= 11968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00213 0.00284 0.00375 0.00449 0.00667 0.00890 0.01235 0.01775 0.02226 0.04149 0.04510 0.04844 0.05015 0.05205 0.05401 0.05490 0.05656 0.06396 0.06812 0.09871 0.11110 0.11556 0.12611 0.13219 0.13641 0.14229 0.16060 0.16131 0.16279 0.16464 0.17609 0.19041 0.20503 0.22165 0.22445 0.24122 0.24503 0.24875 0.26381 0.28576 0.29890 0.31263 0.33469 0.33711 0.34013 0.34041 0.34165 0.34311 0.34629 0.36078 0.38391 0.41157 0.44113 0.44511 0.44594 0.45297 0.48558 0.51509 0.89776 RFO step: Lambda=-2.93693106D-08. 1 2 0.00107834 0.00000090 0.00000056 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.57852 3.60795 2.65171 1.88136 2.35722 2.80047 1.93634 1.93546 2.78655 1.93575 1.93599 2.90906 2.89556 2.10842 2.08572 2.08102 2.92536 2.08774 2.08389 2.08902 2.09061 1.76138 1.91208 1.98613 1.98289 1.97271 2.00160 1.99704 1.95797 1.91789 1.85824 1.98656 1.94342 1.89389 1.86377 1.95614 1.85998 1.90112 1.91118 1.93319 1.90013 1.91301 1.88763 1.86581 1.93406 1.93797 1.92342 1.97913 1.89751 1.89227 1.90681 1.92167 1.86272 2.12688 1.91487 2.24098 -1.91309 2.27967 0.23232 2.85800 -1.31483 0.75605 0.01550 -3.09631 -3.08144 -0.97471 1.07377 0.91098 3.01772 -1.21699 -1.16778 2.99080 0.97204 1.13060 -0.99401 -3.01276 -2.91736 -0.85713 1.23865 1.31129 -2.91166 -0.81588 -0.73512 1.32511 -2.86229 1.14007 -1.96924 -3.05286 0.12102 -0.98825 2.18563 3.12411 -1.03967 1.00065 1.04210 -3.12168 -1.08137 -1.10159 1.01782 3.05813 0.00004 0.00001 0.00004 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00009 0.00003 -0.00001 0.00012 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00005 0.00001 0.00000 0.00003 0.00000 -0.00019 -0.00001 -0.00018 -0.00018 -0.00009 -0.00007 -0.00007 0.00000 -0.00011 -0.00016 0.00009 0.00002 0.00009 0.00006 -0.00004 0.00003 0.00000 0.00005 -0.00011 0.00009 0.00008 -0.00007 0.00005 -0.00003 0.00003 -0.00005 -0.00007 -0.00001 0.00007 0.00001 -0.00001 0.00001 -0.00009 -0.00011 0.00020 -0.00026 -0.00031 -0.00043 0.00163 0.00160 0.00153 -0.00002 0.00018 -0.00033 -0.00046 -0.00043 0.00013 0.00001 0.00003 0.00052 0.00056 0.00051 0.00037 0.00041 0.00037 -0.00050 -0.00046 -0.00039 -0.00025 -0.00021 -0.00014 -0.00040 -0.00036 -0.00028 0.00023 0.00045 0.00001 0.00023 0.00017 0.00039 0.00078 0.00074 0.00074 0.00084 0.00079 0.00080 0.00091 0.00087 0.00087 0.00014 0.00004 0.00006 -0.00002 -0.00005 0.00014 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00008 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00012 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00009 -0.00012 -0.00017 0.00006 0.00004 0.00010 -0.00010 0.00010 -0.00011 0.00006 0.00003 0.00003 0.00010 -0.00003 -0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00005 -0.00021 -0.00028 -0.00031 -0.00014 -0.00012 -0.00017 0.00004 0.00022 -0.00074 -0.00069 -0.00074 -0.00068 -0.00064 -0.00069 -0.00033 -0.00037 -0.00037 -0.00033 -0.00037 -0.00037 -0.00020 -0.00010 -0.00001 -0.00014 -0.00005 0.00005 -0.00032 -0.00023 -0.00013 0.00022 0.00041 0.00029 0.00049 0.00043 0.00063 0.00024 0.00026 0.00029 0.00023 0.00025 0.00028 0.00024 0.00025 0.00029 0.00017 -0.00001 0.00015 0.00001 -0.00006 0.00026 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00010 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00002 -0.00003 -0.00031 0.00003 -0.00023 -0.00015 -0.00010 -0.00006 -0.00007 -0.00001 -0.00002 -0.00028 -0.00008 0.00008 0.00013 0.00016 -0.00015 0.00013 -0.00011 0.00011 -0.00007 0.00012 0.00018 -0.00010 0.00000 -0.00005 0.00003 -0.00005 -0.00008 -0.00001 0.00004 0.00004 -0.00002 0.00002 -0.00007 -0.00010 0.00015 -0.00047 -0.00059 -0.00074 0.00149 0.00148 0.00136 0.00002 0.00040 -0.00107 -0.00115 -0.00118 -0.00055 -0.00063 -0.00065 0.00018 0.00019 0.00014 0.00004 0.00004 0.00000 -0.00070 -0.00056 -0.00040 -0.00039 -0.00026 -0.00009 -0.00072 -0.00058 -0.00042 0.00045 0.00086 0.00030 0.00072 0.00060 0.00102 0.00103 0.00100 0.00104 0.00107 0.00104 0.00108 0.00115 0.00112 0.00116 3.57869 3.60794 2.65186 1.88137 2.35716 2.80073 1.93638 1.93549 2.78656 1.93574 1.93597 2.90904 2.89558 2.10833 2.08571 2.08100 2.92540 2.08774 2.08389 2.08904 2.09058 1.76107 1.91212 1.98590 1.98274 1.97261 2.00154 1.99697 1.95796 1.91787 1.85796 1.98647 1.94350 1.89403 1.86394 1.95599 1.86011 1.90101 1.91128 1.93312 1.90024 1.91319 1.88753 1.86580 1.93401 1.93800 1.92337 1.97905 1.89750 1.89231 1.90685 1.92165 1.86275 2.12681 1.91477 2.24113 -1.91356 2.27908 0.23158 2.85949 -1.31335 0.75741 0.01552 -3.09591 -3.08252 -0.97586 1.07260 0.91043 3.01709 -1.21764 -1.16760 2.99098 0.97218 1.13064 -0.99396 -3.01276 -2.91806 -0.85769 1.23825 1.31090 -2.91192 -0.81597 -0.73584 1.32453 -2.86271 1.14052 -1.96837 -3.05256 0.12174 -0.98764 2.18665 3.12514 -1.03867 1.00169 1.04317 -3.12065 -1.08029 -1.10044 1.01894 3.05930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.003500 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.214571e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 7 8 10 22 10 6 18 19 9 20 21 7 10 11 12 13 9 14 15 16 17 1.8937 1.9092 1.4032 0.9956 1.2474 1.4819 1.0247 1.0242 1.4746 1.0244 1.0245 1.5394 1.5323 1.1157 1.1037 1.1012 1.548 1.1048 1.1027 1.1055 1.1063 -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 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 7 10 6 6 18 9 9 20 4 4 4 7 7 10 1 1 1 6 6 12 1 1 1 9 9 14 5 5 5 8 8 16 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 22 18 19 19 20 21 21 7 10 11 10 11 11 6 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 3 6 6 100.9197 109.5543 113.7971 113.6111 113.0282 114.6831 114.4218 112.1836 109.8871 106.4691 113.8212 111.3497 108.5121 106.7863 112.0786 106.5693 108.926 109.5023 110.7636 108.8691 109.6077 108.1532 106.9029 110.8133 111.0373 110.2039 113.3957 108.7193 108.419 109.252 110.1035 106.7262 121.8612 109.714 128.3989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 22 22 18 18 18 19 19 19 20 20 20 21 21 21 4 4 4 10 10 10 11 11 11 4 4 7 7 11 11 1 1 1 14 14 14 15 15 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 6 12 13 9 14 15 3 6 7 10 11 7 10 11 8 16 17 8 16 17 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 5 16 17 5 16 17 5 16 -109.6121 130.6155 13.3109 163.7515 -75.3341 43.3185 0.8881 -177.4052 -176.5537 -55.8465 61.5226 52.1952 172.9024 -69.7285 -66.9089 171.36 55.6938 64.7787 -56.9524 -172.6186 -167.1527 -49.1101 70.9693 75.1314 -166.826 -46.7466 -42.1192 75.9234 -163.9972 65.3213 -112.829 -174.9158 6.9339 -56.6225 125.2272 178.9986 -59.5685 57.333 59.7078 -178.8593 -61.9578 -63.1162 58.3167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1307 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:22SOO1NNCCCCC3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s2s3s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695713 0.000000 3.692829 2.268443 0.000000 4.092671 3.374535 2.943779 0.000000 4.051435 7.649262 7.124163 7.606078 0.000000 2.782490 2.409411 2.418595 1.464246 6.597452 0.000000 1.821454 3.514687 3.027235 2.453149 5.177066 1.529873 0.000000 1.806453 5.421776 4.922833 5.184492 2.441917 4.159554 2.741499 0.000000 2.738314 6.287748 5.996673 6.593920 1.459829 5.438491 4.144415 1.523560 0.000000 3.187673 1.357021 1.225492 2.405061 7.032553 1.517325 2.530094 4.704806 5.791685 0.000000 2.990434 2.430576 3.277242 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125 126 127 128 129 130 131 132 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74100 1.22743 0.97666 1.00931 1.06532 0.86609 1.78954 1.79962 1.80844 0.21210 0.21092 0.20953 0.58908 0.71393 0.82661 0.31084 0.60332 0.82189 1.13229 0.85943 0.95305 0.86352 1.22771 1.04008 1.20853 0.46784 0.23126 0.41135 1.13250 0.85917 0.97832 0.83372 1.04987 1.26413 1.07758 0.37207 0.41830 0.20726 1.15942 0.83094 0.84634 0.81546 0.92919 0.91593 1.21201 0.14675 0.14987 0.53797 1.15941 0.83100 0.84721 0.78581 0.91564 0.94087 1.20285 0.15483 0.14513 0.54454 1.17428 0.81412 0.73164 0.58526 0.85543 0.83143 0.93894 0.05163 0.05829 0.14170 1.17425 0.81416 0.71862 0.76833 0.84909 0.87892 0.95707 0.08223 0.18272 0.28432 1.17424 0.81419 0.72143 0.74973 0.83890 0.90930 0.94234 0.07797 0.16258 0.26246 1.17428 0.81429 0.73065 0.61512 0.81129 0.91454 0.92495 0.05064 0.17397 0.17593 1.17459 0.81390 0.81062 0.21005 0.74446 0.86940 0.84798 0.16314 0.11558 0.07440 0.51886 0.23693 0.51498 0.23172 0.50784 0.18890 0.51557 0.24761 0.51104 0.20366 0.51824 0.24563 0.52150 0.27788 0.50967 0.22023 0.50972 0.22536 0.51123 0.23804 0.51062 0.22142 0.47704 0.14019 0.6881 -1.3833 3.7731 4.0772 -53.4964 -58.3229 -78.6577 -1.2266 -0.1403 -3.4632 9.9959 5.1694 -15.1653 -1.2266 -0.1403 -3.4632 -10.9376 9.9210 -11.8849 -28.7482 11.5269 55.3000 -10.0170 -3.8416 4.2213 5.5190 -2236.6626 -352.6596 -240.7318 -3.0588 153.5252 -55.7231 -16.7928 -7.6015 -2.4110 -418.1920 -594.8844 -122.7997 -32.9355 -25.5714 4.4150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1307 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:22SOO1NNCCCCC3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s2s3s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590407 0.000000 3.504943 2.317958 0.000000 4.169117 2.842742 3.389826 0.000000 4.198821 6.878198 4.904921 7.531779 0.000000 2.854336 2.401552 2.505633 1.481944 6.244997 0.000000 1.893670 3.762754 2.907084 2.473458 5.439951 1.539409 0.000000 1.909244 5.136649 3.266415 5.166981 2.526582 3.921227 2.932743 0.000000 2.832891 5.991983 4.251427 6.482375 1.474579 5.116421 4.308142 1.548034 0.000000 3.423659 1.403225 1.247389 2.414848 5.784044 1.532265 2.536748 3.848199 4.880434 0.000000 2.869288 2.598506 3.196015 2.185546 6.510915 1.115728 2.169170 4.280458 5.245846 2.140130 0.000000 2.448724 4.563083 3.971132 2.635138 6.240280 2.173113 1.103717 3.717655 5.069513 3.477096 2.604528 0.000000 2.480214 4.039247 2.666101 2.826742 5.171956 2.187340 1.101230 2.761172 4.281910 2.696560 3.080745 1.793619 0.000000 2.485981 5.932460 3.964753 5.542513 2.805233 4.477075 3.224038 1.104784 2.198257 4.569675 4.961191 3.794060 2.828995 0.000000 2.466893 4.427764 2.330282 4.760697 2.833573 3.589577 2.901150 1.102747 2.199561 3.152892 4.117938 3.872578 2.521671 1.810554 0.000000 2.990224 5.519567 4.063276 6.421898 2.107778 4.983504 4.486605 2.178753 1.105462 4.598848 4.953483 5.331685 4.621139 3.102281 2.519693 0.000000 2.982728 6.757456 5.165554 7.003699 2.104559 5.633663 4.690924 2.190344 1.106302 5.643549 5.639596 5.265629 4.798788 2.554080 3.109894 1.774793 0.000000 4.953533 2.517439 3.713514 1.024669 8.191904 2.114600 3.396452 5.932855 7.161862 2.630442 2.551872 3.620321 3.748103 6.405372 5.432369 6.976946 7.736763 0.000000 4.387482 3.811879 4.278110 1.024200 8.041531 2.112105 2.673384 5.574770 6.928005 3.345075 2.597578 2.391401 3.123963 5.823942 5.333117 6.953001 7.320053 1.708801 0.000000 4.593194 7.582887 5.497502 7.946463 1.024356 6.739132 5.752634 2.860614 2.117841 6.395770 7.086614 6.447746 5.377126 2.729875 3.281690 2.997331 2.436768 8.682745 8.378911 0.000000 4.592059 6.544717 4.512687 7.449866 1.024481 6.219876 5.583929 2.841413 2.114978 5.526601 6.570678 6.489698 5.212404 3.215668 2.739583 2.444754 2.994332 8.032058 8.063213 1.700397 0.000000 5.195444 0.995572 2.398013 3.712772 6.883764 3.277492 4.500167 5.439713 6.169358 1.973668 3.527945 5.388734 4.617574 6.266152 4.605959 5.639788 7.034111 3.355593 4.714605 7.630051 6.417331 0.000000 1.8148190 0.5479489 0.4587928 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= 129 129 129 129 129 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 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 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= 3916 NPrTT= 19160 LenC2= 3634 LenP2D= 12112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.89D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -854.772247660513 -854.718298554948 0.053949105565 -854.953811790888 -0.235513235939 -854.772697158633 0.181114632254 -855.032199011853 -0.259501853220 -855.056475823918 -0.024276812065 -855.057675152764 -0.001199328846 -855.057774468570 -0.000099315806 -855.057783944540 -0.000009475970 -855.057784359054 -0.000000414514 -855.057850557993 -0.000066198939 -855.057850663451 -0.000000105458 -855.057850607716 0.000000055735 -855.057850675643 -0.000000067926 -855.057850679306 -0.000000003664 -855.057850679361 -0.000000000054 -855.057850679348 0.000000000013 -855.057850679 17 8.526195900620e+02 -3.281379909205e+03 9.408799243891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70719173e-01 -5.44214725e-01 1.48447081e+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 1 1 1 1 1 1 1 1 1 1 1 1 -0.011265197 0.030754324 0.024311161 -0.007136353 0.004778687 0.032102020 -0.002910852 0.009044905 -0.036497250 -0.005572335 -0.011668503 -0.005251289 0.010830905 -0.004814074 -0.007588391 -0.000590569 -0.000259306 0.013774876 -0.008076973 -0.009328598 -0.010905075 0.014882025 -0.005291368 -0.010257892 -0.002002140 0.002001157 0.001981828 0.016131052 -0.014031502 -0.000803281 0.006733138 0.009428856 0.010953293 -0.000863425 -0.007182173 0.003460065 -0.004296845 -0.000855979 -0.005557739 0.002734273 -0.007556303 0.002301549 0.002577274 -0.000427111 -0.005925634 -0.003459842 0.004799274 -0.002445161 -0.009608965 0.004358275 0.013822781 -0.012285602 0.002900957 -0.003223219 0.005893408 -0.011061493 -0.001829094 0.001154803 -0.012641789 -0.000666858 0.009549300 0.007618130 -0.004961369 -0.002417078 0.009433634 -0.006795321 0.036497250 0.010659594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.081548565332 -855.081601697877 -0.000053132545 -855.081600836669 0.000000861208 -855.081602246695 -0.000001410026 -855.081517613917 0.000084632778 -855.081517547295 0.000000066622 -855.081517754801 -0.000000207506 -855.081517874362 -0.000000119561 -855.081517895825 -0.000000021463 -855.081517895983 -0.000000000158 -855.081517896020 -0.000000000037 -855.081517896007 0.000000000013 -855.081517896 12 8.518674589611e+02 -3.282335461852e+03 9.419535167050e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 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 -88.066218 -18.821744 -18.779809 -13.989886 -13.971529 -10.047431 -9.959595 -9.927167 -9.919845 -9.908316 -7.666920 -5.690458 -5.685570 -5.675776 -1.028139 -0.948399 -0.824321 -0.797386 -0.721097 -0.675308 -0.634650 -0.583219 -0.538267 -0.517778 -0.470144 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22736 0.97759 1.00895 1.06629 0.87830 1.79137 1.80875 1.79497 0.21226 0.20969 0.21221 0.60603 0.82700 0.64568 0.43243 0.86635 0.56013 1.13237 0.85938 0.95329 0.89251 1.17595 1.05380 1.21546 0.41429 0.27855 0.45090 1.13253 0.85916 0.97629 0.85545 1.09098 1.24150 1.04589 0.30497 0.42737 0.30197 1.15929 0.83120 0.82827 0.79185 0.92002 0.95168 1.20727 0.19823 0.18926 0.54171 1.15930 0.83124 0.83500 0.73710 1.04462 1.04332 0.98997 0.34610 0.30697 0.25710 1.17438 0.81411 0.73688 0.55650 0.82522 0.84665 0.91762 0.01331 0.06100 0.15860 1.17434 0.81420 0.71588 0.79341 0.82191 0.89267 0.92455 0.12222 0.20496 0.23345 1.17443 0.81412 0.72491 0.77285 0.85963 0.91503 0.84243 0.13819 0.21942 0.18297 1.17434 0.81434 0.73024 0.61061 0.84798 0.91814 0.85540 0.10685 0.18711 0.11539 1.17474 0.81391 0.81760 0.22777 0.76820 0.84174 0.79277 0.08090 0.10658 0.13629 0.50934 0.24110 0.51103 0.23560 0.50573 0.21210 0.51163 0.24702 0.50541 0.19922 0.51326 0.26086 0.51429 0.26670 0.49604 0.20435 0.50019 0.21969 0.50261 0.22963 0.50186 0.22682 0.47167 0.14859 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 H H H H H H H H H H H H 0.133590 -0.426492 -0.236116 -0.618794 -0.550703 -0.104285 -0.697584 -0.643973 -0.360412 0.239499 0.249567 0.253378 0.282174 0.241346 0.295369 0.225881 0.219005 0.299606 0.280121 0.267767 0.271315 0.379741 0.00000 -9.52108189e-01 -1.87785119e-01 -3.36604584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4200 -0.4773 -0.8556 2.6108 -65.5540 -62.7941 -71.7544 -4.5318 -7.7707 -3.3187 1.1468 3.9067 -5.0535 -4.5318 -7.7707 -3.3187 -132.8344 57.4036 -56.7022 -53.3765 -17.5125 -36.8328 -23.5613 22.5579 -22.0756 14.7607 -2445.8735 -477.0170 -362.3358 -213.8804 -151.6702 -58.9680 79.9294 -67.4579 108.9827 -475.8680 -413.3155 -149.0915 -12.1902 -31.2232 -6.7984 0 -855.0815179 5.118E-9 2.22E-5 0.8526538,2.9045349,-3.7571886,-3.3692882,-5.7773579,-2.4674068 C01 [X(C5H12N2O2S1)] -0.9521082 -0.1877851 -0.3366046 @ 0.000023628 0.000015801 0.000024774 -0.000025646 0.000020996 0.000002791 -0.000052789 0.000000581 0.000025058 -0.000043932 -0.000025213 -0.000034365 -0.000002410 0.000004230 -0.000020761 0.000073784 0.000034647 0.000055990 -0.000040171 -0.000043692 -0.000029982 -0.000002975 0.000007579 -0.000012366 0.000015312 0.000002178 -0.000004106 0.000072099 -0.000026056 -0.000014592 -0.000005723 -0.000015731 -0.000011683 0.000005083 0.000001325 -0.000003905 0.000003982 0.000007560 0.000008594 -0.000002375 0.000000018 0.000000011 0.000001130 -0.000002031 -0.000001755 0.000001041 0.000001974 0.000000347 0.000000533 0.000000648 -0.000014418 -0.000001197 0.000005209 0.000016483 0.000001516 -0.000001311 0.000009169 -0.000007764 0.000009213 -0.000006584 -0.000002400 -0.000002304 0.000004325 -0.000010725 0.000004378 0.000006975 152.1307 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:22SOO1NNCCCCC3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s2s3s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000099558 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.1307 0 1 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:22SOO1NNCCCCC3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s2s3s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19609.inp" -scrdir="/scratch/" chk=000099558-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099558 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000049 0.115067 0.036431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.4329861093 132 300 132 44 44 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 0 152.1307 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:22SOO1NNCCCCC3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s2s3s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590406 0.000000 3.504943 2.317958 0.000000 4.169116 2.842741 3.389826 0.000000 4.198821 6.878198 4.904921 7.531779 0.000000 2.854336 2.401552 2.505633 1.481943 6.244998 0.000000 1.893670 3.762753 2.907083 2.473459 5.439951 1.539409 0.000000 1.909244 5.136649 3.266416 5.166981 2.526582 3.921228 2.932743 0.000000 2.832890 5.991983 4.251427 6.482375 1.474579 5.116422 4.308142 1.548034 0.000000 3.423659 1.403224 1.247389 2.414847 5.784045 1.532265 2.536748 3.848199 4.880435 0.000000 2.869288 2.598505 3.196015 2.185546 6.510915 1.115728 2.169170 4.280458 5.245846 2.140130 0.000000 2.448725 4.563083 3.971132 2.635138 6.240280 2.173114 1.103718 3.717656 5.069513 3.477097 2.604528 0.000000 2.480214 4.039247 2.666101 2.826742 5.171956 2.187340 1.101229 2.761172 4.281910 2.696560 3.080745 1.793619 0.000000 2.485981 5.932459 3.964753 5.542513 2.805233 4.477075 3.224037 1.104783 2.198257 4.569675 4.961190 3.794060 2.828994 0.000000 2.466892 4.427764 2.330281 4.760696 2.833574 3.589577 2.901149 1.102747 2.199561 3.152893 4.117937 3.872578 2.521670 1.810554 0.000000 2.990223 5.519566 4.063275 6.421897 2.107778 4.983504 4.486605 2.178753 1.105462 4.598848 4.953482 5.331686 4.621139 3.102281 2.519692 0.000000 2.982728 6.757456 5.165554 7.003699 2.104558 5.633663 4.690923 2.190343 1.106301 5.643550 5.639595 5.265629 4.798787 2.554080 3.109893 1.774793 0.000000 4.953534 2.517439 3.713515 1.024669 8.191905 2.114600 3.396452 5.932855 7.161862 2.630442 2.551872 3.620321 3.748104 6.405372 5.432369 6.976947 7.736763 0.000000 4.387482 3.811878 4.278110 1.024200 8.041531 2.112105 2.673384 5.574770 6.928005 3.345074 2.597578 2.391401 3.123963 5.823942 5.333116 6.953000 7.320053 1.708801 0.000000 4.593193 7.582886 5.497501 7.946462 1.024356 6.739132 5.752633 2.860613 2.117841 6.395770 7.086613 6.447746 5.377125 2.729875 3.281690 2.997331 2.436768 8.682745 8.378911 0.000000 4.592059 6.544717 4.512687 7.449866 1.024482 6.219877 5.583928 2.841412 2.114978 5.526602 6.570678 6.489698 5.212403 3.215668 2.739583 2.444755 2.994333 8.032058 8.063213 1.700396 0.000000 5.195444 0.995573 2.398013 3.712771 6.883764 3.277492 4.500167 5.439714 6.169358 1.973668 3.527945 5.388735 4.617575 6.266152 4.605959 5.639788 7.034111 3.355594 4.714605 7.630051 6.417332 0.000000 C5H12N2O2S 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 0 152.1307 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:22SOO1NNCCCCC3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s2s3s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8148195 0.5479488 0.4587928 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= 3916 NPrTT= 19160 LenC2= 3634 LenP2D= 12112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.89D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -854.807154916092 -854.750916730240 0.056238185852 -854.988834429496 -0.237917699257 -854.855928491471 0.132905938025 -855.054772136345 -0.198843644873 -855.080567517393 -0.025795381049 -855.081364955235 -0.000797437842 -855.081435774082 -0.000070818847 -855.081444691937 -0.000008917855 -855.081446293757 -0.000001601821 -855.081417323838 0.000028969919 -855.081417467314 -0.000000143476 -855.081417449836 0.000000017477 -855.081417480296 -0.000000030459 -855.081417482019 -0.000000001723 -855.081417482186 -0.000000000168 -855.081417482193 -0.000000000006 -855.081417482198 -0.000000000005 -855.081417482 18 8.518678585557e+02 -3.282336253494e+03 9.419539913464e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 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= 5.61D-15 1.45D-09 XBig12= 1.46D+02 4.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.61D-15 1.45D-09 XBig12= 5.77D+01 2.98D+00. 66 vectors produced by pass 2 Test12= 5.61D-15 1.45D-09 XBig12= 1.01D-01 3.07D-02. 66 vectors produced by pass 3 Test12= 5.61D-15 1.45D-09 XBig12= 4.62D-05 7.27D-04. 36 vectors produced by pass 4 Test12= 5.61D-15 1.45D-09 XBig12= 3.46D-09 6.23D-06. 3 vectors produced by pass 5 Test12= 5.61D-15 1.45D-09 XBig12= 2.73D-13 7.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 303 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.050 -8.743 87.436 -3.615 0.930 70.777 191.308 -19.907 139.971 -15.022 10.241 128.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT569.800S 2017-06-28T05:16:26.000+02:00 -88.06618 -18.82175 -18.77981 -13.98988 -13.97153 -10.04743 -9.95959 -9.92715 -9.91984 -9.90830 -7.66689 -5.69043 -5.68554 -5.67574 -1.02814 -0.94841 -0.82432 -0.79738 -0.72109 -0.67530 -0.63465 -0.58321 -0.53827 -0.51777 -0.47014 -0.45147 -0.44394 -0.44306 -0.41848 -0.39423 -0.38344 -0.37948 -0.36834 -0.35327 -0.34376 -0.33529 -0.31963 -0.30135 -0.28725 -0.26239 -0.24734 -0.19279 -0.18327 -0.17343 -0.06411 0.00898 0.01685 0.02845 0.07715 0.08421 0.09626 0.11751 0.12010 0.13011 0.13526 0.14358 0.15060 0.16953 0.17631 0.19061 0.19848 0.20268 0.21147 0.21825 0.22697 0.23886 0.27312 0.28839 0.29224 0.31394 0.33260 0.34256 0.35478 0.37566 0.38312 0.40206 0.40914 0.42116 0.45390 0.47962 0.48384 0.49377 0.50249 0.52901 0.55015 0.58117 0.59809 0.62521 0.64111 0.65461 0.66670 0.69363 0.74686 0.78000 0.79326 0.81739 0.84640 0.86974 0.89183 0.91845 0.93502 0.94914 0.95384 0.96734 0.97119 1.00178 1.05828 1.08376 1.10055 1.13000 1.15035 1.22445 1.24051 1.27295 1.39983 1.42337 1.56759 1.69917 5.16366 5.17888 5.27528 7.41225 22.36777 22.51614 22.54407 22.61692 22.64447 31.45814 31.46100 41.44041 41.52455 191.64840 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 H H H H H H H H H H H H 0.133584 -0.426500 -0.236084 -0.618755 -0.550719 -0.104103 -0.697707 -0.643825 -0.360423 0.239421 0.249521 0.253376 0.282195 0.241326 0.295288 0.225882 0.219006 0.299588 0.280104 0.267766 0.271311 0.379746 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N N C C C C C 0.133584 -0.046754 -0.236084 -0.039062 -0.011643 0.145418 -0.162136 -0.107211 0.084465 0.239421 0.00000 9.68393076e-01 5.68108541e-02 3.37950066e-01 1.24050017e+02 -8.74327601e+00 8.74355606e+01 -3.61500113e+00 9.30061724e-01 7.07770896e+01 -19.6273 -8.8921 -6.5586 -0.0024 -0.0021 0.0018 8.1506 38.1168 52.9837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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