Gaussian 09 GINC-KIMIK2132 CBGUSER 000079776 EM64L-G09RevD.01 12-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 186.16679999999997 0 1 AuxInfo=1/0/N:12,10,11,6,7,13,9,8,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.1,12.1/rA:22SO1O1N1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:s1;s1;;s1;s5;s5;;s1;s6s8;s7s8;s8;s4s9;s6;s7;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9192.inp" -scrdir="/scratch/" chk=000079776.chk nprocshared=8 mem=31GB #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 000079776 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 2 3 5 9 13 6 7 10 14 11 15 10 11 12 13 16 17 18 19 20 21 22 1.4559 1.4565 1.7459 1.7786 1.1604 1.3949 1.3948 1.3949 1.0863 1.3949 1.0863 1.3948 1.3949 1.4913 1.4584 1.093 1.0929 1.0867 1.0868 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 1 1 6 5 5 10 5 5 11 10 10 11 1 1 1 13 13 16 6 6 8 7 7 8 8 8 8 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 5 9 5 9 9 6 7 7 10 14 14 11 15 15 11 12 12 13 16 17 16 17 17 8 18 18 8 19 19 20 21 22 21 22 22 119.7454 107.943 107.8946 108.9087 106.9298 104.3751 120.0169 119.9882 119.9949 120.0055 121.2071 118.7863 120.0077 121.2575 118.7335 120.0073 120.0011 119.9916 107.0678 108.2918 108.273 111.5833 111.6005 109.8745 119.9927 119.3195 120.6877 119.9918 119.3228 120.6854 111.1456 111.1588 110.0758 106.9764 108.6882 108.6939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 4 4 13 13 9 9 3 3 -1 -2 180.2409 estimate D2E/DX2|estimate D2E/DX2 180.1222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 9 9 2 2 2 3 3 3 5 5 5 1 1 7 7 1 1 6 6 5 5 14 14 5 5 15 15 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 7 6 7 6 7 13 16 17 13 16 17 13 16 17 10 14 10 14 11 15 11 15 8 18 8 18 8 19 8 19 6 18 6 18 7 19 7 19 20 21 22 20 21 22 -155.3905 24.5936 -23.9241 156.06 90.0016 -90.0143 65.3582 -174.1929 -55.1007 -64.678 55.7709 174.8631 -179.9998 -59.5509 59.5413 179.9888 -0.3898 0.0047 179.6261 -179.9794 0.4322 0.0047 -179.5837 -0.0131 -179.9603 -179.6437 0.4092 -0.0056 179.9705 179.5932 -0.4307 0.0123 179.9586 -179.9355 0.0109 -0.0029 -179.9787 179.9449 -0.0309 -149.3992 -30.361 90.1278 30.6531 149.6912 -89.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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= 5050 NPrTT= 25499 LenC2= 4630 LenP2D= 15612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.10D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00653 0.00881 0.01086 0.01654 0.01765 0.02150 0.02156 0.02156 0.02157 0.02159 0.02178 0.02692 0.05585 0.06768 0.06965 0.07175 0.07324 0.08149 0.08455 0.09489 0.10708 0.11488 0.14351 0.15920 0.15990 0.15999 0.16000 0.16001 0.16129 0.16226 0.16322 0.17505 0.20005 0.22000 0.23064 0.23365 0.24957 0.24974 0.24986 0.26082 0.34099 0.34161 0.34201 0.34326 0.34373 0.34475 0.35170 0.35191 0.35240 0.35271 0.36847 0.42305 0.42432 0.45924 0.46482 0.46488 0.47692 0.62047 0.93224 1.26926 RFO step: Lambda=-5.26788964D-06. 1 2 3 0.00203274 0.00000319 0.00000000 0.00000389 0.00000278 0.00000278 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.08080 3.08088 3.58161 3.81452 2.25683 2.65242 2.65240 2.67040 2.06977 2.67035 2.06975 2.68521 2.68528 2.86814 2.73073 2.07986 2.07991 2.07076 2.07076 2.08546 2.08541 2.09172 2.14702 1.89152 1.86457 1.89186 1.86477 1.76665 2.06107 2.06121 2.15986 2.05111 2.10662 2.12500 2.05108 2.10670 2.12495 2.07335 2.10477 2.10458 1.93280 1.79989 1.79950 1.97634 1.97634 1.96203 2.11538 2.08183 2.08594 2.11542 2.08179 2.08593 1.94890 1.94902 1.93119 1.88709 1.87202 1.87211 3.13946 3.13951 -2.73044 0.36385 -0.36225 2.73204 1.59542 -1.59348 1.16557 -2.99823 -0.95359 -1.16170 0.95769 3.00233 -3.13988 -1.02049 1.02415 3.11141 0.00166 0.02001 -3.08974 -3.11147 -0.00177 -0.02007 3.08962 -0.00733 -3.13913 3.10206 -0.02974 0.00746 3.13907 -3.10188 0.02973 -0.00406 3.12771 -3.11237 0.01941 0.00400 -3.12759 3.11230 -0.01928 -2.64230 -0.52702 1.55703 0.53318 2.64846 -1.55068 -0.00031 -0.00034 -0.00058 0.00091 0.00079 0.00018 0.00021 -0.00035 0.00001 -0.00035 0.00001 0.00011 0.00009 -0.00039 0.00003 0.00013 0.00012 0.00006 0.00006 -0.00001 -0.00001 0.00012 0.00007 -0.00005 -0.00004 -0.00008 -0.00003 0.00015 0.00004 0.00003 -0.00007 0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00003 -0.00001 -0.00002 0.00005 0.00007 0.00009 -0.00007 -0.00008 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00008 -0.00008 -0.00009 0.00013 0.00006 0.00006 -0.00016 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00005 0.00000 -0.00002 -0.00006 0.00002 -0.00002 0.00002 0.00007 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00074 -0.00079 -0.00310 0.00272 0.00009 0.00067 0.00068 -0.00002 0.00039 -0.00002 0.00038 0.00043 0.00042 0.00038 0.00040 0.00029 0.00029 0.00023 0.00023 0.00038 0.00038 0.00024 0.00015 0.00025 -0.00070 0.00026 -0.00078 0.00097 0.00044 0.00036 -0.00084 0.00045 -0.00008 -0.00031 0.00042 -0.00010 -0.00026 -0.00036 0.00019 0.00017 -0.00035 0.00098 0.00118 -0.00050 -0.00054 -0.00043 0.00014 -0.00031 0.00018 0.00017 -0.00032 0.00017 -0.00009 -0.00009 0.00012 0.00037 -0.00016 -0.00015 -0.00273 -0.00105 0.00009 -0.00090 0.00071 -0.00029 0.00036 -0.00064 -0.00046 -0.00068 -0.00033 0.00039 0.00018 0.00053 -0.00003 -0.00024 0.00011 0.00157 0.00010 0.00259 0.00112 -0.00156 -0.00026 -0.00257 -0.00128 -0.00119 -0.00197 0.00029 -0.00048 0.00117 0.00198 -0.00014 0.00067 -0.00008 0.00069 -0.00018 0.00059 0.00009 -0.00071 0.00020 -0.00061 -0.00008 0.00028 0.00010 -0.00017 0.00018 0.00001 0.00044 0.00039 -0.00192 0.00461 0.00050 -0.00006 -0.00001 -0.00073 -0.00031 -0.00073 -0.00029 -0.00019 -0.00022 -0.00133 -0.00058 0.00007 0.00004 -0.00006 -0.00005 -0.00033 -0.00033 0.00008 0.00029 -0.00039 0.00017 -0.00053 0.00014 0.00039 0.00007 0.00004 -0.00009 0.00006 -0.00043 0.00035 0.00009 -0.00046 0.00037 0.00020 -0.00008 -0.00009 -0.00102 -0.00081 -0.00075 0.00046 0.00058 0.00119 -0.00010 0.00002 0.00008 -0.00013 0.00005 0.00009 -0.00033 -0.00032 -0.00073 0.00071 0.00038 0.00038 -0.00003 0.00082 -0.00021 0.00024 -0.00057 -0.00013 -0.00043 0.00001 0.00043 -0.00001 0.00069 -0.00016 -0.00060 0.00011 0.00022 -0.00022 0.00048 -0.00084 -0.00041 -0.00132 -0.00088 0.00084 0.00055 0.00132 0.00102 0.00072 0.00008 0.00027 -0.00037 -0.00072 0.00004 -0.00041 0.00035 -0.00020 0.00044 -0.00096 -0.00031 0.00020 -0.00056 0.00095 0.00019 0.00028 0.00073 0.00050 -0.00049 -0.00004 -0.00027 -0.00030 -0.00039 -0.00502 0.00732 0.00059 0.00060 0.00066 -0.00075 0.00008 -0.00075 0.00008 0.00024 0.00021 -0.00095 -0.00018 0.00036 0.00033 0.00017 0.00019 0.00006 0.00006 0.00032 0.00044 -0.00014 -0.00053 -0.00027 -0.00064 0.00135 0.00052 0.00040 -0.00094 0.00050 -0.00051 0.00004 0.00050 -0.00057 0.00010 -0.00016 0.00011 0.00008 -0.00138 0.00016 0.00043 -0.00005 0.00004 0.00076 0.00004 -0.00029 0.00026 0.00004 -0.00028 0.00025 -0.00041 -0.00042 -0.00061 0.00108 0.00022 0.00022 -0.00276 -0.00023 -0.00012 -0.00067 0.00014 -0.00041 -0.00008 -0.00063 -0.00003 -0.00069 0.00037 0.00023 -0.00042 0.00063 0.00019 -0.00047 0.00059 0.00073 -0.00030 0.00127 0.00024 -0.00072 0.00028 -0.00126 -0.00026 -0.00047 -0.00188 0.00056 -0.00085 0.00045 0.00202 -0.00055 0.00102 -0.00028 0.00113 -0.00114 0.00028 0.00030 -0.00128 0.00115 -0.00042 0.00020 0.00101 0.00061 -0.00066 0.00014 -0.00026 3.08049 3.08049 3.57659 3.82185 2.25741 2.65303 2.65307 2.66965 2.06985 2.66960 2.06984 2.68545 2.68549 2.86719 2.73055 2.08022 2.08023 2.07093 2.07095 2.08552 2.08547 2.09203 2.14747 1.89138 1.86405 1.89159 1.86412 1.76800 2.06159 2.06161 2.15892 2.05161 2.10611 2.12504 2.05158 2.10613 2.12505 2.07319 2.10487 2.10466 1.93142 1.80006 1.79993 1.97630 1.97638 1.96279 2.11542 2.08154 2.08620 2.11546 2.08151 2.08619 1.94849 1.94860 1.93058 1.88818 1.87224 1.87233 3.13670 3.13928 -2.73055 0.36318 -0.36211 2.73163 1.59534 -1.59411 1.16553 -2.99892 -0.95322 -1.16147 0.95727 3.00296 -3.13969 -1.02095 1.02474 3.11214 0.00136 0.02128 -3.08950 -3.11219 -0.00149 -0.02133 3.08937 -0.00780 -3.14101 3.10262 -0.03060 0.00791 3.14108 -3.10243 0.03074 -0.00435 3.12885 -3.11350 0.01969 0.00429 -3.12886 3.11345 -0.01970 -2.64210 -0.52601 1.55763 0.53252 2.64860 -1.55094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000914 0.000162 0.009569 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.995710e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 2 3 5 9 13 6 7 10 14 11 15 10 11 12 13 16 17 18 19 20 21 22 1.6303 1.6303 1.8953 2.0186 1.1943 1.4036 1.4036 1.4131 1.0953 1.4131 1.0953 1.421 1.421 1.5178 1.445 1.1006 1.1006 1.0958 1.0958 1.1036 1.1036 1.1069 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 1 1 6 5 5 10 5 5 11 10 10 11 1 1 1 13 13 16 6 6 8 7 7 8 8 8 8 20 20 21 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 5 9 5 9 9 6 7 7 10 14 14 11 15 15 11 12 12 13 16 17 16 17 17 8 18 18 8 19 19 20 21 22 21 22 22 123.0154 108.3763 106.8323 108.3953 106.8433 101.2214 118.0907 118.0985 123.7509 117.5198 120.7005 121.7536 117.5184 120.7048 121.7507 118.7942 120.5943 120.5837 110.7411 103.1262 103.1037 113.2361 113.236 112.4161 121.2023 119.28 119.5153 121.2044 119.2779 119.5153 111.6637 111.6706 110.649 108.1225 107.2589 107.2639 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A37 4 13 9 3 -1 179.8778 -DE/DX|=|-0.0002 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 2 2 3 3 9 9 2 2 2 3 3 3 5 5 5 1 1 7 7 1 1 6 6 5 5 14 14 5 5 15 15 11 11 12 12 10 10 12 12 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 6 7 6 7 6 7 13 16 17 13 16 17 13 16 17 10 14 10 14 11 15 11 15 8 18 8 18 8 19 8 19 6 18 6 18 7 19 7 19 20 21 22 20 21 -156.4424 20.847 -20.7552 156.5342 91.4106 -91.2999 66.7821 -171.7859 -54.6367 -66.5605 54.8715 172.0208 -179.9016 -58.4696 58.6797 178.2705 0.0954 1.1463 -177.0288 -178.274 -0.1015 -1.1501 177.0224 -0.4199 -179.8588 177.7347 -1.7041 0.4275 179.8553 -177.7246 1.7032 -0.2328 179.2047 -178.3254 1.1122 0.2289 -179.1975 178.3217 -1.1048 -151.3928 -30.196 89.211 30.5489 151.7457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 0.74090 1.22758 0.97472 1.00653 1.14915 0.41939 1.80035 1.80077 1.79940 0.20829 0.20672 0.20870 0.75612 0.76679 0.73889 0.51684 0.18041 0.41530 1.13255 0.85906 0.95644 1.03044 1.23056 1.00754 1.16708 0.45171 0.30457 0.41925 1.13255 0.85906 0.95646 1.03046 1.22364 1.00968 1.17131 0.44883 0.30707 0.42045 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-87.7412 -0.0257 5.9195 -0.0692 -7.9601 7.2117 0.7483 -0.0257 5.9195 -0.0692 -198.3224 0.2455 15.7332 -26.0922 -0.1411 10.3945 -5.7173 0.0353 14.9892 0.1601 -3957.7214 -422.7298 -338.1334 -0.4167 -46.1891 0.2934 -0.3938 47.1170 0.0922 -637.9481 -652.8439 -144.9679 0.1624 23.3500 0.1355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,10,11,6,7,13,9,8,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.1,12.1/rA:22SO1O1N1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:s1;s1;;s1;s5;s5;;s1;s6s8;s7s8;s8;s4s9;s6;s7;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630288 0.000000 1.630333 2.865699 0.000000 3.847286 4.147883 4.145266 0.000000 1.895308 2.863258 2.863634 5.454506 0.000000 2.840344 4.106728 3.126213 6.190779 1.403603 0.000000 2.840448 3.126225 4.107395 6.191419 1.403591 2.475734 0.000000 4.692774 5.422739 5.423127 8.083551 2.797968 2.469110 2.469146 0.000000 2.018558 2.939093 2.939334 2.639299 3.025850 3.777707 3.776547 5.487547 0.000000 4.153528 5.235980 4.517677 7.493715 2.408305 1.413117 2.837765 1.420951 4.971260 0.000000 4.153559 4.517541 5.236573 7.494179 2.408252 2.837715 1.413089 1.420991 4.970322 2.446106 0.000000 6.209866 6.885679 6.886148 9.557504 4.315485 3.857887 3.857815 1.517752 6.939376 2.553029 2.552928 0.000000 2.868577 3.407777 3.405841 1.194260 4.325747 5.071489 5.071690 6.905129 1.445041 6.340858 6.340955 8.371398 0.000000 2.947148 4.422117 2.663707 5.971182 2.177038 1.095274 3.459187 3.469285 3.813249 2.196721 3.932287 4.747579 4.937572 0.000000 2.947403 2.664228 4.423002 5.972468 2.177066 3.459210 1.095266 3.469290 3.811353 3.932327 2.196659 4.747422 4.938058 4.348786 0.000000 2.508981 3.795457 3.028444 3.236241 3.078380 3.418913 4.025177 5.262070 1.100614 4.557296 5.022681 6.653395 2.134107 3.291499 4.331563 0.000000 2.508658 3.025956 3.795690 3.235905 3.080054 4.028957 3.418697 5.264754 1.100639 5.026665 4.558076 6.656188 2.134126 4.335908 3.288991 1.829379 0.000000 5.010900 6.206859 5.106299 8.209962 3.404416 2.170793 3.933521 2.180387 5.753712 1.095799 3.439794 2.756043 7.082445 2.525728 5.027935 5.186236 5.905501 0.000000 5.010957 5.106316 6.207554 8.210761 3.404357 3.933472 2.170746 2.180423 5.752322 3.439788 1.095800 2.755858 7.082648 5.027895 2.525616 5.900793 5.186080 4.346249 0.000000 6.708127 7.232247 7.577746 9.901551 4.839279 4.619839 4.114082 2.181308 7.280755 3.429933 2.720302 1.103578 8.714414 5.584280 4.839891 7.069169 6.837566 3.753660 2.517000 0.000000 6.708194 7.577540 7.231464 9.902695 4.839420 4.113372 4.620691 2.181375 7.282805 2.719157 3.430994 1.103554 8.715833 4.838779 5.585388 6.836894 7.075335 2.514664 3.755292 1.786993 0.000000 6.656129 7.228915 7.231052 10.207475 4.805240 4.341914 4.339934 2.171092 7.637849 3.075340 3.072613 1.106889 9.040170 5.181346 5.178353 7.407262 7.408688 3.181287 3.176543 1.779866 1.779905 0.000000 1.7255128 0.3348030 0.3285970 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= 152 152 152 152 152 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 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= 5050 NPrTT= 25499 LenC2= 4578 LenP2D= 15262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.56D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -950.046491858661 -949.861943179098 0.184548679563 -950.417219821862 -0.555276642764 -950.466508216441 -0.049288394579 -950.531125503680 -0.064617287239 -950.561197313478 -0.030071809798 -950.565808101351 -0.004610787873 -950.566121157960 -0.000313056608 -950.566134610423 -0.000013452463 -950.566135342344 -0.000000731921 -950.566015957348 0.000119384996 -950.566016232709 -0.000000275361 -950.566016052003 0.000000180705 -950.566016295155 -0.000000243152 -950.566016297540 -0.000000002385 -950.566016298228 -0.000000000688 -950.566016298377 -0.000000000149 -950.566016298389 -0.000000000012 -950.566016298374 0.000000000015 -950.566016298 19 9.487311931794e+02 -3.983771105044e+03 1.209229486843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 4160749568 MDV= 4085667402 LenX= 4085667402 LenY= 4085642625 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.26242238e+00 9.85307776e-03 1.87463512e+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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.063914545 0.001241056 0.071525538 0.042712844 -0.155841064 -0.074448433 0.043803434 0.154151299 -0.074990489 0.069436412 -0.000111218 -0.009151984 -0.047151547 0.001191702 0.015766184 0.005006408 0.013942674 0.000057123 0.004936769 -0.014290776 0.000168147 -0.015634200 0.000014320 0.004393965 0.029860381 -0.000735431 0.046866520 0.005213948 0.007130043 -0.001887404 0.005234150 -0.006951255 -0.001732261 -0.006238273 0.000009733 0.006027229 -0.064101753 0.000120437 0.017560443 0.006072559 0.004272452 -0.002890059 0.006093952 -0.004161770 -0.002929209 -0.000509866 0.004731491 0.003411997 -0.000374159 -0.004738010 0.003855365 -0.003648892 0.004310035 0.000936750 -0.003621434 -0.004290670 0.000981016 -0.003333194 -0.005194977 0.000701290 -0.003344526 0.005242605 0.000642506 -0.006498471 -0.000042676 -0.004864234 0.155841064 0.036597693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -950.641751147025 -950.642179816727 -0.000428669703 -950.642119782730 0.000060033997 -950.642191680372 -0.000071897642 -950.642191415797 0.000000264575 -950.642192678420 -0.000001262623 -950.642179569479 0.000013108941 -950.642179705304 -0.000000135824 -950.642179476939 0.000000228364 -950.642179811662 -0.000000334723 -950.642179829158 -0.000000017496 -950.642179829921 -0.000000000762 -950.642179830137 -0.000000000216 -950.642179830169 -0.000000000032 -950.642179830179 -0.000000000010 -950.642179830 15 9.468407074138e+02 -3.895788285651e+03 1.166791163519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 4160749568 MDV= 4085667402 LenX= 4085667402 LenY= 4085642625 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -88.304840 -18.778105 -18.778084 -14.038634 -9.994344 -9.975672 -9.972769 -9.957210 -9.952898 -9.952872 -9.944077 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0.845035 0.855768 0.865995 0.885046 0.905272 0.939370 0.961332 0.967884 0.994713 1.006428 1.055896 1.062766 1.095535 1.149474 1.163275 1.205221 1.243086 1.290157 1.310690 1.376306 1.411861 1.475989 5.059882 5.121631 5.123609 7.362730 22.256282 22.387759 22.495531 22.535418 22.580686 22.599677 22.621612 22.663322 22.741707 31.456038 41.409779 41.420575 191.602947 121.098017 29.119082 29.119088 22.047951 15.955456 15.953298 15.950069 15.956809 15.953521 15.955797 15.954219 15.955824 15.955915 18.405804 17.467629 17.473865 17.476302 2.599611 2.850050 2.223493 1.532567 1.788397 1.571825 1.623026 1.835796 2.199151 1.464525 1.570679 1.590962 1.440900 1.225573 1.526200 1.212873 1.662486 1.684597 1.177371 0.930718 2.483943 1.206517 1.036005 1.559330 1.346755 1.576873 1.967891 1.461800 1.179631 1.736160 1.687477 2.248856 2.347628 2.072042 2.572427 2.122826 1.378331 2.408078 1.744950 2.642331 2.829418 2.156133 1.561383 1.424759 1.413634 1.250812 1.130711 1.508717 1.347296 1.337391 1.115972 1.280123 1.019656 1.093603 1.442612 0.930318 1.228341 1.396811 1.111992 1.198772 1.346076 1.419099 1.522738 1.649707 1.362797 1.772048 2.028590 1.463323 1.610408 1.559878 2.164377 1.496250 1.776135 2.138632 2.188147 1.694394 1.539331 1.644004 1.890678 1.560696 1.827670 2.136073 1.973242 2.337562 2.286821 2.723775 3.510177 2.353238 2.179023 2.329961 1.951045 2.371207 2.606083 2.371892 2.581625 2.608372 2.836186 2.736271 2.493260 2.578791 2.586133 3.695722 3.200266 3.110819 3.147710 3.145763 3.186358 3.079819 2.965007 3.018146 2.608591 2.681200 2.725287 2.563869 2.784890 2.966737 2.594534 3.851500 2.950479 4.627148 3.205024 4.573733 13.859020 13.831203 13.882584 29.737373 57.408528 57.413229 57.411115 57.407986 57.402829 57.390239 57.383549 57.395760 57.383179 80.061157 105.856953 105.855056 495.375938 9.468407074138D+02 PT993.800S 2017-06-12T05:10:39.000+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 S O O N C C C C C C C C C H H H H H H H H H 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0.45245 0.46239 0.46923 0.47497 0.51401 0.55889 0.56004 0.58621 0.59017 0.59592 0.59858 0.62716 0.66919 0.69255 0.69469 0.69764 0.72316 0.74784 0.77494 0.78857 0.80004 0.84504 0.85577 0.86599 0.88505 0.90527 0.93937 0.96133 0.96788 0.99471 1.00643 1.05590 1.06277 1.09553 1.14947 1.16328 1.20522 1.24309 1.29016 1.31069 1.37631 1.41186 1.47599 5.05988 5.12163 5.12361 7.36273 22.25628 22.38776 22.49553 22.53542 22.58069 22.59968 22.62161 22.66332 22.74171 31.45604 41.40978 41.42057 191.60295 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 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 -88.30484 -18.77810 -18.77808 -14.03863 -9.99434 -9.97567 -9.97277 -9.95721 -9.95290 -9.95287 -9.94408 -9.94406 -9.92022 -7.89693 -5.91689 -5.91491 -5.91391 -0.98067 -0.89185 -0.85791 -0.82490 -0.75556 -0.73874 -0.71841 -0.67409 -0.62314 -0.59182 -0.55594 -0.50438 -0.50186 -0.46473 -0.45406 -0.45399 -0.43732 -0.41748 -0.41707 -0.40340 -0.40125 -0.37038 -0.35834 -0.35140 -0.33889 -0.32768 -0.32057 -0.31233 -0.26797 -0.26480 -0.25984 -0.25319 -0.25073 -0.24709 -0.11728 -0.09428 -0.07942 -0.04718 -0.03142 -0.02579 0.00074 0.02165 0.05461 0.06431 0.07722 0.08758 0.10869 0.11917 0.12212 0.12692 0.13316 0.13828 0.14470 0.15669 0.16860 0.17251 0.19452 0.22158 0.23625 0.23987 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 0.74105 1.22735 0.97800 1.00522 1.13707 0.61724 1.79779 1.79635 1.79686 0.20959 0.20767 0.21000 0.70492 0.70759 0.68883 0.52825 0.23878 0.48975 1.13289 0.85888 0.98159 1.01931 1.22318 0.87624 1.15417 0.49334 0.32157 0.45988 1.13289 0.85888 0.98161 1.01930 1.22287 0.87926 1.15142 0.49317 0.32329 0.45834 1.16050 0.82955 0.96181 0.75900 1.06582 0.82375 0.79692 0.15520 0.21533 0.20846 1.17445 0.81390 0.74650 0.58684 0.77780 0.94931 0.84407 -0.03184 -0.03741 0.24251 1.17439 0.81405 0.75529 0.54182 0.91589 0.94030 0.75602 0.02836 0.12315 0.20729 1.17439 0.81405 0.75528 0.54173 0.91583 0.94056 0.75587 0.02809 0.12379 0.20690 1.17447 0.81404 0.76354 0.39051 0.90380 0.91519 0.73767 -0.10702 -0.22470 0.18596 1.17433 0.81415 0.72392 0.75313 0.85571 0.98423 0.81124 0.10942 0.21714 0.14430 1.17440 0.81406 0.75393 0.55466 0.90421 0.93534 0.76737 0.08464 0.13628 0.23426 1.17440 0.81406 0.75392 0.55471 0.90425 0.93524 0.76746 0.08442 0.13551 0.23465 1.17418 0.81434 0.72346 0.73444 0.86746 0.94085 0.92790 0.13749 0.24773 0.22780 1.17459 0.81397 0.78557 0.27416 0.93613 0.78745 0.80490 0.07467 0.19509 0.19604 0.50656 0.20361 0.50657 0.20365 0.49751 0.20849 0.49750 0.20846 0.51378 0.23761 0.51377 0.23763 0.50900 0.25908 0.50903 0.25908 0.50488 0.24685 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 C C C C C C C C C H H H H H H H H H 0.917688 -0.521061 -0.521025 0.023669 -0.066135 -0.256565 -0.256480 0.446533 -0.587572 -0.359166 -0.358620 -0.795638 -0.042568 0.289836 0.289776 0.293994 0.294043 0.248614 0.248598 0.231922 0.231887 0.248271 0.00000 -3.40488056e+00 8.32613060e-03 1.75954603e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6543 0.0212 4.4723 9.7416 -97.1830 -81.8568 -89.7533 0.0095 4.6425 -0.0538 -7.5853 7.7409 -0.1556 0.0095 4.6425 -0.0538 -226.8907 0.2565 20.6233 -30.1784 -0.0094 6.1376 -11.4656 -0.0726 16.9325 0.0821 -4239.1995 -463.3976 -430.2242 -0.0246 -109.1016 0.9191 -0.2849 40.3112 0.3535 -683.9739 -725.4381 -169.1346 -0.2208 22.6952 0.2477 0 -950.6421798 7.947E-9 2.9E-4 -5.6394729,5.7551729,-0.1157,0.00707,3.4515768,-0.0399662 C01 [X(C9H9N1O2S1)] -3.4048806 0.0083261 1.759546 @ -0.000721783 0.000006695 -0.000962298 -0.000100759 0.000245420 0.000160657 -0.000130488 -0.000271838 0.000179116 0.000778118 0.000019676 -0.000124264 0.000896999 0.000044111 -0.000061545 -0.000570841 0.000161906 -0.000020758 -0.000586783 -0.000181932 -0.000017152 -0.000448910 -0.000008402 0.000020172 0.000318853 0.000000560 0.000550176 0.000378668 0.000020964 -0.000106772 0.000366731 -0.000011121 -0.000120522 0.000227270 -0.000000509 0.000207255 -0.000742591 -0.000037041 0.000220662 0.000054039 -0.000018943 -0.000000565 0.000058892 0.000018503 -0.000002812 0.000016924 0.000126928 0.000084919 0.000028988 -0.000113503 0.000091137 0.000010385 0.000066769 0.000069156 0.000007264 -0.000068019 0.000076641 0.000077274 -0.000052672 -0.000051453 0.000077724 0.000053956 -0.000053552 0.000004027 -0.000001508 -0.000138198 186.16679999999997 AuxInfo=1/0/N:12,10,11,6,7,13,9,8,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.1,12.1/rA:22SO1O1N1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:s1;s1;;s1;s5;s5;;s1;s6s8;s7s8;s8;s4s9;s6;s7;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000079776 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:12,10,11,6,7,13,9,8,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.1,12.1/rA:22SO1O1N1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:s1;s1;;s1;s5;s5;;s1;s6s8;s7s8;s8;s4s9;s6;s7;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17767.inp" -scrdir="/scratch/" chk=000079776-Freq.chk nprocshared=8 mem=31GB #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 000079776 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000950 0.000290 0.016077 0.004610 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.088289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.5142429597 156 360 156 51 51 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 0 186.16679999999997 AuxInfo=1/0/N:12,10,11,6,7,13,9,8,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.1,12.1/rA:22SO1O1N1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:s1;s1;;s1;s5;s5;;s1;s6s8;s7s8;s8;s4s9;s6;s7;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630288 0.000000 1.630333 2.865698 0.000000 3.847287 4.147884 4.145266 0.000000 1.895308 2.863258 2.863634 5.454507 0.000000 2.840343 4.106728 3.126213 6.190780 1.403603 0.000000 2.840447 3.126225 4.107395 6.191419 1.403591 2.475734 0.000000 4.692773 5.422739 5.423127 8.083552 2.797968 2.469110 2.469146 0.000000 2.018557 2.939094 2.939334 2.639299 3.025851 3.777708 3.776547 5.487548 0.000000 4.153528 5.235980 4.517677 7.493716 2.408305 1.413117 2.837765 1.420950 4.971261 0.000000 4.153559 4.517540 5.236573 7.494179 2.408252 2.837715 1.413089 1.420992 4.970322 2.446106 0.000000 6.209866 6.885680 6.886148 9.557505 4.315485 3.857887 3.857816 1.517753 6.939377 2.553028 2.552929 0.000000 2.868577 3.407777 3.405841 1.194261 4.325747 5.071489 5.071690 6.905129 1.445041 6.340858 6.340955 8.371399 0.000000 2.947147 4.422116 2.663707 5.971183 2.177038 1.095273 3.459187 3.469284 3.813248 2.196721 3.932287 4.747579 4.937571 0.000000 2.947404 2.664229 4.423003 5.972469 2.177067 3.459210 1.095266 3.469290 3.811354 3.932327 2.196659 4.747422 4.938059 4.348786 0.000000 2.508980 3.795457 3.028443 3.236242 3.078380 3.418913 4.025177 5.262069 1.100614 4.557295 5.022680 6.653395 2.134108 3.291498 4.331563 0.000000 2.508658 3.025956 3.795689 3.235905 3.080054 4.028956 3.418697 5.264754 1.100639 5.026664 4.558075 6.656189 2.134126 4.335907 3.288991 1.829379 0.000000 5.010900 6.206859 5.106299 8.209963 3.404416 2.170793 3.933521 2.180386 5.753712 1.095799 3.439795 2.756043 7.082446 2.525729 5.027935 5.186235 5.905500 0.000000 5.010956 5.106316 6.207554 8.210761 3.404357 3.933472 2.170745 2.180423 5.752322 3.439787 1.095800 2.755859 7.082648 5.027894 2.525615 5.900792 5.186079 4.346249 0.000000 6.708126 7.232246 7.577746 9.901552 4.839279 4.619839 4.114082 2.181308 7.280755 3.429932 2.720302 1.103578 8.714414 5.584280 4.839890 7.069169 6.837565 3.753660 2.517000 0.000000 6.708194 7.577540 7.231464 9.902696 4.839421 4.113373 4.620692 2.181376 7.282806 2.719157 3.430995 1.103554 8.715834 4.838779 5.585388 6.836894 7.075335 2.514664 3.755292 1.786993 0.000000 6.656128 7.228915 7.231051 10.207475 4.805240 4.341914 4.339934 2.171092 7.637849 3.075339 3.072613 1.106888 9.040170 5.181346 5.178353 7.407261 7.408687 3.181286 3.176543 1.779866 1.779905 0.000000 C9H9NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:12,10,11,6,7,13,9,8,5,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.1,12.1/rA:22SO1O1N1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:s1;s1;;s1;s5;s5;;s1;s6s8;s7s8;s8;s4s9;s6;s7;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7255130 0.3348030 0.3285969 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= 5050 NPrTT= 25499 LenC2= 4578 LenP2D= 15262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.56D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -950.082944585139 -949.460635493850 0.622309091288 -950.294905114439 -0.834269620588 -950.247120101013 0.047785013426 -950.599433249496 -0.352313148484 -950.635292498618 -0.035859249122 -950.641020157239 -0.005727658621 -950.642035416176 -0.001015258937 -950.642164244715 -0.000128828539 -950.642172528951 -0.000008284236 -950.642174847202 -0.000002318251 -950.642178383397 -0.000003536194 -950.642177840043 0.000000543353 -950.642178596073 -0.000000756030 -950.642178627212 -0.000000031140 -950.642178730059 -0.000000102847 -950.642178735955 -0.000000005896 -950.642178736390 -0.000000000435 -950.642178736507 -0.000000000117 -950.642178736523 -0.000000000016 -950.642178736520 0.000000000003 -950.642178737 21 9.468407211080e+02 -3.895788306594e+03 1.166791163790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 4160749568 MDV= 4085667146 LenX= 4085667146 LenY= 4085642369 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= 12246 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 3.94D+02 8.27D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 2.16D+02 6.29D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.49D+00 2.14D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 2.99D-03 9.92D-03. 52 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 5.59D-07 8.61D-05. 10 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 8.24D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 1.53D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.020 0.023 119.173 0.392 -0.010 86.337 354.912 0.105 309.303 -7.881 -0.009 174.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT591.200S 2017-06-12T05:12:08.000+02:00 -88.30484 -18.77810 -18.77808 -14.03863 -9.99434 -9.97567 -9.97277 -9.95721 -9.95290 -9.95287 -9.94408 -9.94406 -9.92022 -7.89693 -5.91689 -5.91491 -5.91391 -0.98067 -0.89185 -0.85791 -0.82490 -0.75556 -0.73874 -0.71842 -0.67409 -0.62314 -0.59182 -0.55594 -0.50438 -0.50186 -0.46473 -0.45406 -0.45399 -0.43732 -0.41748 -0.41707 -0.40340 -0.40125 -0.37038 -0.35834 -0.35140 -0.33889 -0.32768 -0.32057 -0.31233 -0.26797 -0.26480 -0.25984 -0.25319 -0.25073 -0.24709 -0.11728 -0.09428 -0.07942 -0.04718 -0.03142 -0.02579 0.00074 0.02165 0.05461 0.06431 0.07722 0.08758 0.10869 0.11918 0.12212 0.12692 0.13317 0.13828 0.14471 0.15668 0.16860 0.17250 0.19451 0.22158 0.23625 0.23988 0.26068 0.26824 0.27768 0.29219 0.29637 0.30597 0.31358 0.31801 0.32498 0.33004 0.34324 0.35271 0.35710 0.37220 0.37725 0.38871 0.39711 0.41212 0.41581 0.45246 0.46239 0.46923 0.47498 0.51400 0.55888 0.56004 0.58621 0.59017 0.59592 0.59858 0.62715 0.66918 0.69255 0.69469 0.69766 0.72316 0.74784 0.77494 0.78857 0.80005 0.84504 0.85577 0.86599 0.88504 0.90527 0.93937 0.96133 0.96788 0.99471 1.00643 1.05589 1.06277 1.09553 1.14947 1.16327 1.20522 1.24309 1.29016 1.31069 1.37631 1.41186 1.47599 5.05989 5.12164 5.12361 7.36273 22.25628 22.38776 22.49553 22.53542 22.58069 22.59968 22.62161 22.66332 22.74171 31.45604 41.40978 41.42058 191.60295 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 C C C C C C C C C H H H H H H H H H 0.917718 -0.521070 -0.521033 0.023666 -0.066125 -0.256568 -0.256489 0.446554 -0.587580 -0.359187 -0.358637 -0.795652 -0.042558 0.289836 0.289778 0.293990 0.294040 0.248620 0.248604 0.231926 0.231890 0.248277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.917718 -0.521070 -0.521033 0.023666 -0.066125 0.033268 0.033289 0.446554 0.000450 -0.110566 -0.110033 -0.083560 -0.042558 0.00000 -3.44100185e+00 -2.05237177e-03 1.68788410e+00 2.06019700e+02 2.26863068e-02 1.19173005e+02 3.91763376e-01 -9.60062029e-03 8.63369100e+01 -34.6908 -10.1647 -6.7813 -0.0019 -0.0017 -0.0015 4.8051 8.8853 47.9422 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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