Gaussian 09 GINC-KIMIK2073 CBGUSER 000236646 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.1441999999999 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,13,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s7;s7;s6;s8s10;s9s10;s1s4s5;s8;s9;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28120.inp" -scrdir="/scratch/" chk=000236646.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 2 3 7 13 13 20 13 10 18 19 8 9 11 14 12 15 11 12 16 17 1.442 1.4436 1.7001 1.845 1.3703 0.9929 1.197 1.384 1.0044 1.0044 1.4065 1.4061 1.3848 1.0992 1.3856 1.0976 1.4216 1.4209 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 13 10 10 18 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 1 1 4 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 7 13 7 13 13 20 18 19 19 8 9 9 11 14 14 12 15 15 11 12 12 10 16 16 10 17 17 4 5 5 120.698 112.045 103.5045 109.3779 105.236 104.2707 114.1569 121.1217 121.1182 116.5172 119.9085 120.6267 119.4456 120.9629 119.4567 119.5799 120.9541 119.5186 119.5264 119.9626 120.0027 120.021 119.3065 120.2856 120.4078 119.3096 120.265 120.425 106.9223 131.6681 121.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 7 7 20 20 18 18 19 19 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 6 6 12 12 6 6 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 13 13 13 13 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 8 9 8 9 8 9 4 5 4 5 4 5 1 5 11 12 11 12 11 14 11 14 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 17 -138.9366 39.4604 -2.361 176.036 109.7813 -71.8217 -78.3711 99.9952 154.0706 -27.5631 38.9762 -142.6575 177.2726 -1.2979 7.2248 -174.1228 174.0452 -7.3023 178.51 -1.2607 0.0941 -179.6767 -178.4178 1.9104 -0.0134 -179.6852 -0.0462 179.832 179.7243 -0.3975 -0.1114 -179.8975 179.5603 -0.2257 178.5718 -1.3063 -0.0804 -179.9584 -178.493 1.2927 0.1586 179.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4284 LenP2D= 14601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00763 0.01837 0.01847 0.01891 0.01904 0.02008 0.02024 0.02048 0.02072 0.02110 0.02165 0.02177 0.02467 0.02713 0.09774 0.10324 0.12463 0.14603 0.15618 0.15934 0.15999 0.16000 0.16000 0.16054 0.16342 0.16610 0.20185 0.22002 0.23104 0.23650 0.23888 0.24977 0.25001 0.26074 0.31845 0.33773 0.33949 0.35217 0.35278 0.39839 0.40886 0.43278 0.43771 0.46173 0.46576 0.46918 0.47901 0.48298 0.48642 0.53360 0.60040 0.98501 1.05180 RFO step: Lambda=-7.10760047D-07. 1 2 3 0.00205833 0.00000224 0.00000000 0.00000235 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.08545 3.08022 3.52853 3.91187 2.59474 1.88914 2.32092 2.62420 1.92024 1.92015 2.65988 2.65940 2.65486 2.06973 2.65468 2.06915 2.70165 2.70249 2.07123 2.07132 2.15136 1.89592 1.87966 1.88900 1.81804 1.79736 1.95814 2.11091 2.11139 2.06058 2.06597 2.07150 2.14460 2.06736 2.09709 2.11850 2.06695 2.09771 2.11832 2.10154 2.10138 2.08025 2.10333 2.08955 2.09028 2.10374 2.08994 2.08949 1.86134 2.15450 2.26734 -2.69204 0.40023 -0.31680 2.77547 1.60129 -1.58962 -0.72782 2.40979 -3.03868 0.09894 1.27382 -1.87175 3.10614 -0.03112 0.00832 -3.12563 3.12244 -0.01151 3.10773 -0.01097 0.01766 -3.10105 -3.10685 0.01332 -0.01694 3.10324 -0.00498 -3.13850 3.11343 -0.02009 0.00355 3.13866 -3.11636 0.01875 -3.14159 -0.00807 -0.00755 3.12597 -3.14086 0.00721 0.00828 -3.12683 -0.00032 -0.00015 0.00037 0.00000 -0.00021 -0.00006 -0.00017 0.00008 0.00001 0.00001 -0.00006 -0.00009 0.00009 -0.00001 0.00011 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00009 0.00009 0.00004 0.00001 0.00001 -0.00001 -0.00006 -0.00005 0.00011 -0.00005 0.00005 0.00000 -0.00005 0.00006 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00040 -0.00018 0.00094 0.00001 -0.00051 -0.00009 -0.00025 0.00012 -0.00002 -0.00002 -0.00018 -0.00024 0.00017 0.00001 0.00020 -0.00003 0.00002 -0.00006 -0.00009 -0.00009 -0.00015 0.00047 0.00009 0.00044 -0.00078 -0.00014 0.00008 0.00009 0.00006 -0.00017 -0.00035 -0.00011 0.00048 -0.00019 0.00039 -0.00019 -0.00025 0.00049 -0.00024 -0.00015 -0.00014 0.00029 -0.00020 0.00012 0.00008 -0.00013 0.00005 0.00008 0.00048 -0.00029 -0.00019 -0.00141 -0.00078 -0.00086 -0.00023 -0.00164 -0.00101 -0.00221 -0.00330 -0.00157 -0.00267 -0.00173 -0.00282 -0.00015 0.00105 0.00078 0.00043 -0.00043 -0.00078 0.00095 0.00058 0.00031 -0.00006 -0.00078 -0.00056 -0.00015 0.00007 -0.00037 -0.00038 0.00001 0.00000 0.00004 0.00010 -0.00019 -0.00013 -0.00006 -0.00006 0.00028 0.00029 0.00023 0.00018 -0.00012 -0.00017 -0.00029 -0.00015 0.00096 0.00011 0.00005 0.00000 0.00007 0.00008 0.00004 0.00003 -0.00006 -0.00012 0.00009 -0.00003 0.00012 -0.00001 0.00002 0.00001 0.00004 0.00005 0.00004 -0.00028 0.00022 -0.00020 -0.00011 0.00044 0.00027 -0.00003 -0.00002 0.00004 -0.00011 -0.00009 0.00020 -0.00013 0.00004 0.00007 -0.00013 0.00002 0.00011 0.00002 0.00005 -0.00007 0.00007 0.00000 -0.00006 0.00007 -0.00001 -0.00005 -0.00009 -0.00030 0.00039 -0.00055 -0.00050 -0.00089 -0.00084 -0.00089 -0.00085 -0.00077 0.00003 -0.00088 -0.00009 -0.00079 0.00000 0.00001 -0.00086 0.00051 0.00010 0.00001 -0.00040 -0.00059 0.00015 -0.00063 0.00011 0.00041 0.00022 0.00045 0.00026 0.00043 0.00042 -0.00032 -0.00033 -0.00007 -0.00008 0.00012 0.00011 -0.00048 -0.00047 -0.00007 -0.00006 0.00030 0.00031 -0.00011 -0.00010 -0.00068 -0.00033 0.00190 0.00012 -0.00046 -0.00009 -0.00017 0.00020 0.00001 0.00002 -0.00024 -0.00035 0.00026 -0.00002 0.00032 -0.00005 0.00004 -0.00005 -0.00005 -0.00004 -0.00011 0.00018 0.00032 0.00025 -0.00089 0.00030 0.00034 0.00006 0.00004 -0.00013 -0.00045 -0.00020 0.00068 -0.00032 0.00043 -0.00012 -0.00038 0.00051 -0.00013 -0.00013 -0.00009 0.00022 -0.00013 0.00012 0.00002 -0.00006 0.00004 0.00002 0.00039 -0.00060 0.00021 -0.00196 -0.00128 -0.00176 -0.00108 -0.00253 -0.00185 -0.00298 -0.00328 -0.00246 -0.00276 -0.00252 -0.00282 -0.00014 0.00019 0.00130 0.00053 -0.00042 -0.00118 0.00036 0.00074 -0.00032 0.00006 -0.00037 -0.00035 0.00030 0.00033 0.00006 0.00004 -0.00031 -0.00033 -0.00003 0.00001 -0.00006 -0.00003 -0.00054 -0.00053 0.00021 0.00023 0.00053 0.00049 -0.00023 -0.00026 3.08477 3.07989 3.53043 3.91199 2.59428 1.88905 2.32074 2.62440 1.92025 1.92017 2.65964 2.65905 2.65512 2.06971 2.65500 2.06910 2.70169 2.70244 2.07118 2.07128 2.15125 1.89610 1.87997 1.88924 1.81715 1.79766 1.95849 2.11096 2.11142 2.06044 2.06552 2.07130 2.14528 2.06704 2.09752 2.11838 2.06657 2.09822 2.11819 2.10141 2.10129 2.08046 2.10320 2.08966 2.09030 2.10368 2.08998 2.08951 1.86173 2.15390 2.26755 -2.69400 0.39895 -0.31856 2.77439 1.59876 -1.59148 -0.73080 2.40651 -3.04113 0.09618 1.27130 -1.87457 3.10600 -0.03094 0.00961 -3.12510 3.12202 -0.01269 3.10809 -0.01024 0.01734 -3.10099 -3.10723 0.01297 -0.01664 3.10357 -0.00492 -3.13846 3.11312 -0.02042 0.00352 3.13867 -3.11642 0.01872 3.14106 -0.00860 -0.00734 3.12620 -3.14034 0.00770 0.00806 -3.12709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000069 0.006755 0.002059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.812946e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 2 3 7 13 13 20 13 10 18 19 8 9 11 14 12 15 11 12 16 17 1.6328 1.63 1.8672 2.0701 1.3731 0.9997 1.2282 1.3887 1.0161 1.0161 1.4075 1.4073 1.4049 1.0953 1.4048 1.0949 1.4297 1.4301 1.096 1.0961 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 13 10 10 18 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 1 1 4 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 7 13 7 13 13 20 18 19 19 8 9 9 11 14 14 12 15 15 11 12 12 10 16 16 10 17 17 4 5 5 123.2638 108.6282 107.6964 108.2316 104.1661 102.9813 112.1933 120.946 120.9736 118.0624 118.3714 118.6883 122.8762 118.451 120.1546 121.381 118.4272 120.1902 121.3709 120.4093 120.4 119.1893 120.512 119.7222 119.7642 120.5355 119.7448 119.7187 106.647 123.4436 129.9089 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 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 2 2 3 3 13 13 2 2 3 3 7 7 20 20 18 18 19 19 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 6 6 12 12 6 6 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 7 7 7 7 7 7 13 13 13 13 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 8 9 8 9 8 9 4 5 4 5 4 5 1 5 11 12 11 12 11 14 11 14 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 -154.2427 22.9314 -18.1515 159.0226 91.7472 -91.0786 -41.7011 138.0709 -174.1033 5.6687 72.9845 -107.2435 177.9687 -1.7833 0.4765 -179.0853 178.9023 -0.6595 178.0598 -0.6286 1.0116 -177.6768 -178.0097 0.7632 -0.9704 177.8025 -0.2852 -179.8227 178.3864 -1.1511 0.2033 179.8318 -178.5544 1.0741 180.0004 -0.4624 -0.4325 179.1047 -179.9582 0.4131 0.4746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1441999999999 AuxInfo=1/0/N:11,12,8,9,10,7,13,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s7;s7;s6;s8s10;s9s10;s1s4s5;s8;s9;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.442040 0.000000 1.443643 2.507817 0.000000 2.598722 3.098868 3.718124 0.000000 2.787989 3.473627 3.106845 2.240330 0.000000 5.888220 6.562428 6.504848 6.054456 7.652096 0.000000 1.700089 2.609621 2.569646 2.857613 3.901153 4.188303 0.000000 2.693195 3.793379 2.884428 3.976598 4.710016 3.684952 1.406544 0.000000 2.702422 3.082384 3.871668 2.868601 4.582415 3.685378 1.406106 2.428994 0.000000 4.504344 5.212374 5.160472 4.841802 6.360239 1.383973 2.804553 2.422021 2.422008 0.000000 3.985230 4.951210 4.266313 4.841969 5.889616 2.429351 2.429075 1.384840 2.810503 1.421644 0.000000 3.992101 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74090 1.22758 0.97484 1.00624 1.14318 0.44871 1.80079 1.80064 1.79978 0.20771 0.20728 0.20833 0.76869 0.76054 0.74426 0.45581 0.25477 0.39266 1.13254 0.85905 0.95674 1.02512 1.22786 1.14473 1.03870 0.44225 0.40627 0.31134 1.13252 0.85905 0.95676 1.02352 1.23079 0.96905 1.21503 0.45258 0.26333 0.46347 1.13229 0.85948 0.94895 0.86174 1.23120 1.06903 1.17143 0.44514 0.28022 0.40718 1.13252 0.85913 0.98541 0.81739 1.07678 1.22222 1.09238 0.22328 0.38946 0.30879 1.15902 0.83138 0.81536 0.75037 0.96645 1.00388 1.19494 0.19644 0.23064 0.52571 1.17411 0.81399 0.73907 0.54060 0.85382 0.94688 0.91418 -0.06463 0.07845 0.22022 1.17439 0.81401 0.75560 0.53477 0.92153 0.94322 0.74783 -0.03829 0.17433 0.18057 1.17440 0.81401 0.75933 0.50840 0.93030 0.92905 0.75056 -0.03899 0.09115 0.19890 1.17447 0.81408 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AuxInfo=1/0/N:11,12,8,9,10,7,13,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s7;s7;s6;s8s10;s9s10;s1s4s5;s8;s9;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.632752 0.000000 1.629980 2.870922 0.000000 2.792678 3.139196 4.069079 0.000000 2.931883 4.044805 3.197012 2.357460 0.000000 6.056574 6.747655 6.733759 6.878973 7.549676 0.000000 1.867218 2.846059 2.836852 3.457048 3.936025 4.189992 0.000000 2.822313 4.090022 3.092725 4.468870 4.355046 3.727893 1.407547 0.000000 2.826630 3.128859 4.099908 3.702096 4.875118 3.728258 1.407295 2.472279 0.000000 4.667969 5.406768 5.393467 5.631920 6.273868 1.388666 2.801329 2.461124 2.461717 0.000000 4.131277 5.219692 4.477956 5.457490 5.554214 2.445838 2.416412 1.404890 2.841343 1.429653 0.000000 4.133902 4.507680 5.222605 4.851331 5.969929 2.446110 2.415815 2.840664 1.404796 1.430096 2.466436 0.000000 2.070070 3.000978 2.931479 1.373076 1.228178 6.864954 3.083542 3.842077 3.838437 5.547743 5.033732 5.031041 0.000000 2.928912 4.400249 2.618503 4.777010 4.098955 4.626987 2.174765 1.095256 3.455135 3.462602 2.185361 3.935298 3.862105 0.000000 2.936896 2.679367 4.426226 3.435992 5.022967 4.626873 2.174659 3.455166 1.094945 3.462819 3.935725 2.184910 3.855282 4.343692 0.000000 4.990431 6.188493 5.063128 6.353970 6.163071 2.687983 3.413497 2.168391 3.937348 2.191122 1.096049 3.460474 5.814795 2.518763 5.031642 0.000000 4.994931 5.103076 6.199598 5.413918 6.816972 2.687464 3.413168 3.936716 2.168587 2.191066 3.460142 1.096095 5.811036 5.031260 2.518730 4.367579 0.000000 6.635931 7.473564 7.117136 7.563635 7.984569 1.016145 4.792592 4.056113 4.556706 2.100521 2.659545 3.372419 7.422217 4.788206 5.522269 2.467639 3.701032 0.000000 6.637366 7.138728 7.467142 7.267150 8.194933 1.016102 4.792638 4.556370 4.056591 2.100763 3.372202 2.660082 7.421957 5.522342 4.788182 3.701482 2.467383 1.742545 0.000000 3.735317 4.086869 4.878319 0.999690 2.538872 7.514740 4.353165 5.253428 4.561036 6.337213 6.174863 5.599364 1.980330 5.514936 4.297168 7.015775 6.101140 8.175155 7.878393 0.000000 1.2736962 0.3951343 0.3883536 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4239 LenP2D= 14225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1022.99297374639 -1022.70990616846 0.283067577933 -1023.38369378132 -0.673787612865 -1023.39699951857 -0.013305737250 -1023.53140980195 -0.134410283375 -1023.56343392422 -0.032024122277 -1023.56782102022 -0.004387095999 -1023.56806051734 -0.000239497112 -1023.56816949868 -0.000108981345 -1023.56817109779 -0.000001599106 -1023.56817198449 -0.000000886700 -1023.56811888151 0.000053102978 -1023.56811903464 -0.000000153129 -1023.56811891420 0.000000120441 -1023.56811911295 -0.000000198754 -1023.56811911959 -0.000000006643 -1023.56811912028 -0.000000000682 -1023.56811912036 -0.000000000085 -1023.56811912040 -0.000000000043 -1023.56811912039 0.000000000013 -1023.56811912 20 1.021667940470e+03 -4.273962274364e+03 1.297078187237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30252512e+00 -1.34868610e+00 1.45211573e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.044419837 -0.047333997 0.094310236 0.050788116 -0.105891184 -0.164068414 0.045546363 0.189547517 0.015451416 -0.021130554 -0.021000224 -0.003528570 0.058179179 0.031053234 0.021464806 0.003781296 0.000676868 -0.002981402 -0.068954611 -0.007751591 0.014394583 0.013531181 0.014929936 0.001049232 0.010735895 -0.011436495 -0.007990757 -0.010628136 0.000037934 0.004774496 -0.004898933 -0.006555962 -0.000951801 -0.002698913 0.004420575 0.001167304 -0.017687084 -0.040572071 0.022940157 0.000452956 -0.002367071 -0.000689077 -0.001001556 0.002127517 -0.000231566 -0.003745276 0.004441192 0.001758495 -0.003146761 -0.005279048 -0.000376392 -0.005037790 0.010008812 0.003663103 -0.003718011 -0.011114076 -0.001218576 0.004052475 0.002058134 0.001062728 0.189547517 0.042157653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.65555092442 -1023.65564051909 -0.000089594670 -1023.65557210102 0.000068418070 -1023.65564090295 -0.000068801928 -1023.65564560322 -0.000004700265 -1023.65562514511 0.000020458103 -1023.65562509192 0.000000053195 -1023.65562518072 -0.000000088804 -1023.65562526212 -0.000000081400 -1023.65562528752 -0.000000025399 -1023.65562528913 -0.000000001614 -1023.65562528921 -0.000000000080 -1023.65562528924 -0.000000000025 -1023.65562528925 -0.000000000009 -1023.65562529 14 1.019799169299e+03 -4.175461285832e+03 1.249476366947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.284095 -18.859922 -18.822991 -18.760370 -18.760270 -14.035870 -10.076347 -9.981723 -9.950411 -9.936075 -9.935957 -9.927731 -9.927483 -7.876440 -5.896431 -5.894408 -5.893314 -1.064848 -0.994942 -0.959866 -0.872902 -0.869793 -0.795266 -0.708452 -0.704296 -0.655313 -0.611520 -0.586144 -0.557766 -0.505343 -0.500145 -0.486467 -0.454574 -0.449159 -0.429422 -0.421125 -0.415538 -0.401640 -0.385821 -0.383948 -0.368737 -0.367264 -0.330276 -0.321815 -0.318071 -0.298721 -0.252001 -0.245357 -0.235281 -0.232732 -0.225257 -0.203331 -0.098315 -0.091805 -0.062550 -0.060251 -0.018650 -0.000588 0.013949 0.032281 0.039466 0.083312 0.083495 0.095016 0.132053 0.139029 0.140062 0.157454 0.158597 0.200195 0.204248 0.208319 0.238158 0.257570 0.271456 0.286456 0.294531 0.319133 0.322496 0.328819 0.337176 0.350279 0.360568 0.371382 0.376601 0.386379 0.397197 0.399854 0.415488 0.434419 0.439659 0.464894 0.475815 0.484069 0.492833 0.533335 0.551459 0.573636 0.595380 0.603058 0.605112 0.612793 0.626682 0.638360 0.655145 0.671293 0.701311 0.726206 0.747624 0.754936 0.776529 0.787939 0.792319 0.809217 0.813470 0.834894 0.870906 0.889103 0.895011 0.927218 0.948900 0.981313 1.009365 1.025589 1.039618 1.101556 1.175409 1.184206 1.324632 1.369866 1.413930 1.444089 1.483219 1.537096 1.608882 5.074444 5.105715 5.146226 7.390548 22.243069 22.319336 22.513023 22.550720 22.606569 22.681364 22.751392 31.465699 41.391236 41.430820 41.438983 41.457297 191.633386 121.097926 29.116104 29.116566 29.119058 29.119216 22.046808 15.957678 15.958124 15.953333 15.954756 15.955308 15.955096 15.955265 18.405459 17.467369 17.473481 17.476197 2.573349 2.873293 2.623463 2.854042 1.851935 1.618940 1.991148 1.617777 2.133768 2.196882 1.418019 1.905013 1.228243 1.389598 1.795018 2.537373 2.140288 1.795808 1.556912 1.363789 1.240168 2.223800 2.507493 1.772732 1.193281 1.384609 2.388642 2.093577 1.643558 1.180449 2.197788 2.255726 2.352393 2.336689 1.536277 2.915184 2.444897 2.184969 1.551655 2.426079 2.277844 2.601360 2.405872 1.417273 1.257056 1.746595 1.366888 2.463686 1.271115 1.402439 1.737362 1.582574 1.110026 1.360526 1.388739 1.341541 1.219161 1.395749 1.343571 1.538027 1.493237 1.706456 1.981306 1.599190 1.630952 1.963717 1.735446 2.448823 1.698813 1.607334 2.126943 2.381547 2.159334 2.062251 2.050272 2.659076 2.875673 2.086299 2.502871 2.531863 2.520200 2.617292 3.041743 2.497735 2.619910 2.548928 2.243710 2.360431 2.557083 2.543557 2.707041 2.608587 2.592535 2.783374 2.779586 2.740920 2.673449 2.620011 2.614305 2.978585 3.062439 2.893321 2.812200 2.949401 3.045759 3.303514 3.073331 2.990682 2.616431 2.547271 2.698603 2.843814 3.386400 4.768154 3.367708 4.645511 4.812946 5.080856 13.881881 13.807695 13.882336 29.753749 57.410321 57.398073 57.408934 57.406526 57.392872 57.397255 57.382960 80.070997 105.855827 105.856666 105.852702 105.845679 495.386675 1.019799169299D+03 PT1096.700S 2017-12-15T22:58:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C C C H H H H H H H 1.057308 -0.544593 -0.566108 -0.406649 -0.107350 -0.674195 -0.216693 -0.207955 -0.117128 0.517495 -0.394691 -0.420831 0.029429 0.283610 0.268090 0.240126 0.238663 0.313801 0.313202 0.394470 0.00000 -14.03587 -10.07635 -9.98172 -9.95041 -9.93607 -9.93596 -9.92773 -9.92748 -7.87644 -5.89643 -5.89441 -5.89331 -1.06485 -0.99494 -0.95987 -0.87290 -0.86979 -0.79527 -0.70845 -0.70430 -0.65531 -0.61152 -0.58614 -0.55777 -0.50534 -0.50015 -0.48647 -0.45457 -0.44916 -0.42942 -0.42113 -0.41554 -0.40164 -0.38582 -0.38395 -0.36874 -0.36726 -0.33028 -0.32182 -0.31807 -0.29872 -0.25200 -0.24536 -0.23528 -0.23273 -0.22526 -0.20333 -0.09831 -0.09181 -0.06255 -0.06025 -0.01865 -0.00059 0.01395 0.03228 0.03947 0.08331 0.08349 0.09502 0.13205 0.13903 0.14006 0.15745 0.15860 0.20019 0.20425 0.20832 0.23816 0.25757 0.27146 0.28646 0.29453 0.31913 0.32250 0.32882 0.33718 0.35028 0.36057 0.37138 0.37660 0.38638 0.39720 0.39985 0.41549 0.43442 0.43966 0.46489 0.47581 0.48407 0.49283 0.53334 0.55146 0.57364 0.59538 0.60306 0.60511 0.61279 0.62668 0.63836 0.65515 0.67129 0.70131 0.72621 0.74762 0.75494 0.77653 0.78794 0.79232 0.80922 0.81347 0.83489 0.87091 0.88910 0.89501 0.92722 0.94890 0.98131 1.00936 1.02559 1.03962 1.10156 1.17541 1.18421 1.32463 1.36987 1.41393 1.44409 1.48322 1.53710 1.60888 5.07444 5.10571 5.14623 7.39055 22.24307 22.31934 22.51302 22.55072 22.60657 22.68136 22.75139 31.46570 41.39124 41.43082 41.43898 41.45730 191.63339 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.28410 -18.85992 -18.82299 -18.76037 -18.76027 -14.03587 -10.07635 -9.98172 -9.95041 -9.93607 -9.93596 -9.92773 -9.92748 -7.87644 -5.89643 -5.89441 -5.89331 -1.06485 -0.99494 -0.95987 -0.87290 -0.86979 -0.79527 -0.70845 -0.70430 -0.65531 -0.61152 -0.58614 -0.55777 -0.50534 -0.50015 -0.48647 -0.45457 -0.44916 -0.42942 -0.42113 -0.41554 -0.40164 -0.38582 -0.38395 -0.36874 -0.36726 -0.33028 -0.32182 -0.31807 -0.29872 -0.25200 -0.24536 -0.23528 -0.23273 -0.22526 -0.20333 -0.09831 -0.09181 -0.06255 -0.06025 -0.01865 -0.00059 0.01395 0.03228 0.03947 0.08331 0.08349 0.09502 0.13205 0.13903 0.14006 0.15745 0.15860 0.20019 0.20425 0.20832 0.23816 0.25757 0.27146 0.28646 0.29453 0.31913 0.32250 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74105 1.22735 0.97809 1.00514 1.13369 0.63232 1.79788 1.79641 1.79685 0.20939 0.20796 0.20971 0.70845 0.70560 0.69071 0.50557 0.27011 0.48190 1.13289 0.85889 0.98133 1.01741 1.23262 1.02005 0.99956 0.49857 0.40484 0.38033 1.13288 0.85888 0.98171 1.01782 1.22617 0.81536 1.21243 0.49507 0.28590 0.50112 1.13239 0.85935 0.95963 0.86866 1.23391 1.03553 1.17159 0.46751 0.23677 0.38345 1.13263 0.85902 0.99252 0.83406 1.04611 1.19366 1.11245 0.31845 0.33158 0.29890 1.15903 0.83141 0.81179 0.75857 0.96278 1.01183 1.18177 0.20153 0.26249 0.50526 1.17439 0.81398 0.74101 0.59208 0.77682 0.93382 0.88219 -0.02934 0.04513 0.22609 1.17440 0.81406 0.75648 0.53405 0.91454 0.92735 0.76651 -0.00498 0.14778 0.17161 1.17440 0.81406 0.75664 0.53571 0.91363 0.91674 0.77779 -0.01100 0.11854 0.20573 1.17447 0.81412 0.77351 0.30772 0.82998 0.93059 0.78704 -0.05681 -0.19401 0.12232 1.17432 0.81417 0.74607 0.53714 0.90611 0.89729 0.82915 0.12641 0.10480 0.25023 1.17432 0.81417 0.74611 0.53633 0.90679 0.90088 0.82474 0.12831 0.12360 0.23059 1.17480 0.81401 0.80999 0.39561 0.75294 0.79197 0.83395 0.14393 0.08420 0.12664 0.50658 0.20752 0.50708 0.21107 0.51325 0.25433 0.51336 0.25532 0.49373 0.19038 0.49382 0.19074 0.46520 0.14222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C C C H H H H H H H 0.901819 -0.526492 -0.527362 -0.348778 -0.119371 -0.686463 -0.156169 -0.201799 -0.202251 0.511065 -0.385699 -0.385852 0.071949 0.285902 0.281856 0.232419 0.231314 0.315892 0.315441 0.392578 0.00000 -2.83813840e+00 -1.35079743e+00 1.88850437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2138 -3.4334 4.8001 9.3203 -62.8844 -79.5950 -89.0428 -10.1120 6.2658 -2.8141 14.2897 -2.4209 -11.8687 -10.1120 6.2658 -2.8141 -160.1072 -25.2396 31.0915 -30.4628 -42.6941 46.0510 -13.2003 -12.2580 23.4962 -30.5054 -2071.5556 -555.4966 -533.7593 -75.2362 -38.4986 -45.0833 2.2345 65.8594 -38.7227 -483.2807 -570.5703 -165.1805 -33.7193 51.4309 -42.6380 0 -1023.6556253 6.696E-9 1.348E-4 10.6240074,-1.7999024,-8.824105,-7.5179988,4.6585012,-2.092187 C01 [X(C7H7N1O4S1)] -2.8381384 -1.3507974 1.8885044 @ 0.000397195 -0.000074696 -0.000325605 -0.000054965 0.000215050 0.000234111 -0.000007853 -0.000142048 0.000056224 0.000040714 0.000207128 0.000024278 -0.000087361 -0.000081857 -0.000127239 -0.000031345 -0.000018045 0.000054097 -0.000611416 -0.000048235 0.000071588 0.000232198 -0.000011513 -0.000007558 0.000264203 0.000043260 -0.000049019 0.000093986 0.000006679 -0.000108975 -0.000098284 0.000022588 0.000056041 -0.000124691 -0.000016503 0.000039026 0.000106171 -0.000093015 0.000160256 -0.000024740 0.000007217 0.000008002 -0.000029089 -0.000002192 -0.000004747 -0.000002559 -0.000016669 0.000004501 0.000003753 0.000010123 -0.000007401 -0.000018648 0.000000800 -0.000003719 -0.000017254 -0.000007230 -0.000013027 -0.000030016 -0.000000842 -0.000060835 194.1441999999999 AuxInfo=1/0/N:11,12,8,9,10,7,13,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s7;s7;s6;s8s10;s9s10;s1s4s5;s8;s9;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000236646 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1441999999999 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,13,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s7;s7;s6;s8s10;s9s10;s1s4s5;s8;s9;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22633.inp" -scrdir="/scratch/" chk=000236646-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 000236646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000539 0.000136 0.007346 0.003227 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.559354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.5301554953 152 352 152 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:11,12,8,9,10,7,13,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s7;s7;s6;s8s10;s9s10;s1s4s5;s8;s9;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.632753 0.000000 1.629979 2.870921 0.000000 2.792678 3.139196 4.069079 0.000000 2.931883 4.044805 3.197011 2.357460 0.000000 6.056574 6.747656 6.733758 6.878973 7.549677 0.000000 1.867218 2.846059 2.836852 3.457047 3.936025 4.189993 0.000000 2.822313 4.090022 3.092724 4.468870 4.355046 3.727893 1.407547 0.000000 2.826630 3.128859 4.099907 3.702095 4.875117 3.728258 1.407294 2.472279 0.000000 4.667969 5.406769 5.393466 5.631920 6.273868 1.388666 2.801329 2.461124 2.461717 0.000000 4.131277 5.219692 4.477956 5.457489 5.554214 2.445838 2.416412 1.404890 2.841343 1.429653 0.000000 4.133903 4.507681 5.222604 4.851330 5.969929 2.446111 2.415816 2.840664 1.404796 1.430096 2.466436 0.000000 2.070070 3.000978 2.931479 1.373076 1.228178 6.864955 3.083542 3.842077 3.838436 5.547744 5.033731 5.031041 0.000000 2.928912 4.400248 2.618503 4.777009 4.098955 4.626987 2.174764 1.095256 3.455134 3.462602 2.185360 3.935298 3.862105 0.000000 2.936896 2.679368 4.426225 3.435992 5.022967 4.626873 2.174659 3.455165 1.094945 3.462819 3.935725 2.184909 3.855282 4.343691 0.000000 4.990431 6.188494 5.063128 6.353970 6.163071 2.687983 3.413497 2.168392 3.937349 2.191123 1.096050 3.460475 5.814796 2.518763 5.031642 0.000000 4.994932 5.103077 6.199598 5.413918 6.816973 2.687465 3.413168 3.936715 2.168587 2.191065 3.460141 1.096094 5.811036 5.031259 2.518730 4.367580 0.000000 6.635931 7.473565 7.117136 7.563635 7.984569 1.016145 4.792592 4.056113 4.556707 2.100521 2.659545 3.372420 7.422217 4.788205 5.522269 2.467639 3.701032 0.000000 6.637366 7.138728 7.467142 7.267149 8.194933 1.016103 4.792638 4.556370 4.056591 2.100763 3.372202 2.660082 7.421958 5.522342 4.788182 3.701482 2.467383 1.742546 0.000000 3.735317 4.086869 4.878319 0.999690 2.538872 7.514741 4.353164 5.253428 4.561035 6.337213 6.174862 5.599364 1.980330 5.514936 4.297168 7.015775 6.101140 8.175155 7.878393 0.000000 C7H7NO4S 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 0 194.1441999999999 AuxInfo=1/0/N:11,12,8,9,10,7,13,6,4,5,2,3,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s7;s7;s6;s8s10;s9s10;s1s4s5;s8;s9;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.2736965 0.3951343 0.3883535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4239 LenP2D= 14225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1023.02389372704 -1021.78163253628 1.242261190755 -1022.07394219420 -0.292309657916 -1020.15456610538 1.919376088817 -1023.52531458268 -3.370748477299 -1023.46960192033 0.055712662351 -1023.48897224144 -0.019370321109 -1023.65002262904 -0.161050387595 -1023.65414584788 -0.004123218849 -1023.65538807084 -0.001242222959 -1023.65562955355 -0.000241482704 -1023.65567708136 -0.000047527808 -1023.65567953180 -0.000002450440 -1023.65565102832 0.000028503478 -1023.65565028326 0.000000745055 -1023.65565111100 -0.000000827738 -1023.65565110869 0.000000002311 -1023.65565117826 -0.000000069574 -1023.65565118271 -0.000000004450 -1023.65565118287 -0.000000000157 -1023.65565118288 -0.000000000007 -1023.65565118288 -0.000000000003 -1023.65565118 22 1.019798888509e+03 -4.175460735912e+03 1.249476040725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 4.69D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 2.33D+02 3.38D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 1.72D+00 2.82D-01. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 2.43D-03 5.84D-03. 51 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 3.84D-07 7.06D-05. 13 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 5.78D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 1.17D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.684 -3.523 115.670 -1.552 -11.636 92.064 336.613 -22.116 298.253 -7.651 -59.417 221.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT668.900S 2017-12-15T23:01:14.000+01:00 -88.28411 -18.85993 -18.82299 -18.76038 -18.76028 -14.03587 -10.07635 -9.98173 -9.95042 -9.93608 -9.93596 -9.92773 -9.92749 -7.87645 -5.89644 -5.89442 -5.89332 -1.06485 -0.99494 -0.95987 -0.87291 -0.86980 -0.79527 -0.70845 -0.70430 -0.65531 -0.61152 -0.58615 -0.55777 -0.50534 -0.50015 -0.48647 -0.45458 -0.44916 -0.42942 -0.42113 -0.41554 -0.40164 -0.38582 -0.38395 -0.36874 -0.36727 -0.33028 -0.32182 -0.31807 -0.29872 -0.25200 -0.24536 -0.23529 -0.23274 -0.22526 -0.20333 -0.09832 -0.09181 -0.06256 -0.06026 -0.01865 -0.00062 0.01394 0.03227 0.03946 0.08331 0.08349 0.09501 0.13204 0.13903 0.14006 0.15744 0.15859 0.20018 0.20419 0.20831 0.23812 0.25756 0.27143 0.28644 0.29451 0.31913 0.32247 0.32882 0.33715 0.35028 0.36058 0.37139 0.37660 0.38635 0.39720 0.39985 0.41549 0.43442 0.43966 0.46490 0.47582 0.48405 0.49283 0.53331 0.55144 0.57362 0.59538 0.60306 0.60513 0.61280 0.62669 0.63839 0.65514 0.67129 0.70131 0.72618 0.74762 0.75492 0.77652 0.78793 0.79231 0.80920 0.81346 0.83489 0.87089 0.88910 0.89498 0.92720 0.94890 0.98131 1.00936 1.02564 1.03959 1.10155 1.17537 1.18418 1.32460 1.36986 1.41390 1.44409 1.48320 1.53711 1.60889 5.07444 5.10572 5.14617 7.39052 22.24306 22.31933 22.51302 22.55071 22.60656 22.68136 22.75139 31.46569 41.39123 41.43081 41.43898 41.45729 191.63337 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 S O O O O N C C C C C C C H H H H H H H 0.901696 -0.526455 -0.527335 -0.348786 -0.119349 -0.686454 -0.156147 -0.201782 -0.202293 0.511038 -0.385605 -0.385911 0.071957 0.285899 0.281872 0.232402 0.231334 0.315893 0.315442 0.392585 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 O O N C C C C C C C 0.901696 -0.526455 -0.527335 0.043799 -0.119349 -0.055119 -0.156147 0.084117 0.079579 0.511038 -0.153203 -0.154577 0.071957 0.00000 2.85106936e+00 -1.55748457e+00 -1.70024142e+00 1.80683841e+02 -3.52304760e+00 1.15670213e+02 -1.55185883e+00 -1.16364668e+01 9.20641785e+01 -0.0027 -0.0023 -0.0010 3.3914 5.6333 12.1110 30.6995 43.0643 52.6161 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 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