Gaussian 09 GINC-KIMIK2067 CBGUSER 000274634 EM64L-G09RevD.01 9-Mar-2018 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 246.17569999999984 0 1 AuxInfo=1/0/N:14,12,13,15,16,8,11,10,9,17,7,5,6,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:24SOO1O1OO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s9;s8;s8;s10;s12s13;s11;s7s15;s5s6s11;s12;s13;s14;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8509.inp" -scrdir="/scratch/" chk=000274634.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 000274634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 5 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 16 2 3 4 10 23 17 24 17 9 16 9 11 12 10 13 15 17 14 18 14 19 20 16 21 22 1.6761 1.4389 1.4358 1.7391 0.9782 1.3757 0.9997 1.2094 1.393 1.3276 1.4277 1.4349 1.4312 1.4253 1.3737 1.3766 1.4912 1.3727 1.0999 1.4251 1.1 1.092 1.434 1.0948 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 17 9 9 9 11 7 7 8 1 1 9 8 8 15 8 8 14 10 10 14 12 12 13 11 11 16 7 7 15 5 5 6 1 1 1 1 1 1 2 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 10 4 10 10 23 24 16 11 12 12 8 10 10 9 13 13 15 17 17 14 18 18 14 19 19 13 20 20 16 21 21 15 22 22 6 11 11 105.3878 106.072 103.7985 120.9997 107.5577 111.5101 114.8337 112.1412 118.8067 117.1534 118.2353 124.6107 122.0905 117.7475 120.1601 120.0095 120.0793 119.9015 119.9944 120.168 119.8376 120.555 118.8325 120.6122 120.3968 120.8358 118.7674 120.7139 120.6277 118.6581 119.119 121.3836 119.4972 122.8041 117.3756 119.8203 119.2815 110.73 129.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 4 10 2 2 3 3 4 4 24 24 16 16 9 9 11 11 12 12 9 9 12 12 9 9 11 11 7 7 8 8 1 1 9 9 8 8 17 17 8 8 15 15 8 8 18 18 10 10 19 19 11 11 21 21 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 10 10 10 10 10 10 17 17 9 9 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 16 23 23 23 9 13 9 13 9 13 6 11 8 10 15 22 7 10 7 10 15 17 15 17 14 18 14 18 1 13 1 13 14 19 14 19 16 21 16 21 5 6 5 6 13 20 13 20 12 20 12 20 7 22 7 22 158.2023 28.7673 -88.8573 54.0692 -127.061 165.4334 -15.6968 -59.7096 119.1603 -0.1151 179.9216 -1.8748 178.6368 0.4422 -179.6366 1.9706 -178.5531 -177.7871 1.6892 -0.6555 179.3444 179.0851 -0.9149 -0.1198 179.6644 -179.8579 -0.0736 -3.9724 177.1558 176.5289 -2.3429 -177.4725 2.5837 1.3985 -178.5452 -0.6725 179.5074 179.3276 -0.4925 -177.3117 2.7301 2.6882 -177.27 -0.8257 179.3716 179.3939 -0.4088 0.1852 179.9918 -179.8699 -0.0634 0.8265 -179.0929 -179.3499 0.7307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 7260 NPrTT= 37505 LenC2= 6504 LenP2D= 21735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.38D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00880 0.01436 0.01627 0.01688 0.01740 0.01763 0.01836 0.01924 0.01975 0.01996 0.02012 0.02073 0.02091 0.02142 0.02237 0.02278 0.04124 0.05800 0.10965 0.11837 0.13830 0.15369 0.15906 0.15994 0.16005 0.16007 0.16036 0.16371 0.19518 0.21103 0.22181 0.22345 0.23114 0.23999 0.24436 0.24833 0.25054 0.25323 0.26103 0.26601 0.32819 0.33601 0.33649 0.33720 0.34306 0.34523 0.34596 0.35873 0.38324 0.39676 0.40643 0.40970 0.43666 0.46461 0.47857 0.48384 0.49276 0.49835 0.50204 0.54003 0.58957 0.62570 0.73124 0.99874 1.01792 RFO step: Lambda=-1.39747262D-05. 1 2 3 0.00218074 0.00000410 0.00000000 0.00000309 0.00000126 0.00000126 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.41171 3.04479 3.05115 3.60501 1.99045 2.64547 1.88086 2.36956 2.62572 2.54027 2.74519 2.73515 2.71135 2.70058 2.62363 2.65335 2.83397 2.63991 2.06288 2.69913 2.06988 2.06824 2.68956 2.06235 2.06766 1.90554 1.93001 1.74130 2.09420 1.87673 1.88185 1.75844 1.90497 2.07589 2.03195 2.06703 2.18419 2.14089 2.07345 2.06846 2.09954 2.04348 2.13747 2.08286 2.12729 2.07303 2.10605 2.07260 2.10450 2.07013 2.09405 2.11897 2.11638 2.08877 2.07795 2.09423 2.09276 2.09605 2.13928 2.03801 2.10585 2.11720 1.94863 2.21735 -2.68836 1.25436 -0.72402 0.68586 -2.53269 2.67252 -0.54604 -1.32947 1.73516 -0.00004 3.13750 -0.04927 3.12248 0.01111 -3.14081 0.05016 -3.12151 -3.08715 0.02437 -0.01387 3.13154 3.12312 -0.01466 0.01040 -3.14067 -3.12650 0.00561 -0.15157 3.07125 3.01891 -0.04145 -3.04055 0.10874 0.02228 -3.11162 -0.02117 3.13887 3.11673 -0.00641 -3.12478 0.01248 0.02061 -3.12532 -0.03050 3.12552 3.12075 -0.00642 0.01438 -3.14155 -3.13502 -0.00776 0.02407 -3.10681 -3.13601 0.01630 -0.00081 0.00096 0.00108 0.00064 -0.00090 -0.00053 -0.00040 -0.00070 -0.00037 -0.00041 0.00049 0.00033 0.00027 -0.00012 -0.00075 -0.00038 0.00020 -0.00037 -0.00005 0.00068 -0.00006 -0.00005 0.00020 -0.00015 -0.00008 0.00011 -0.00025 -0.00008 0.00011 -0.00010 0.00017 -0.00044 -0.00003 0.00011 0.00010 -0.00022 0.00012 -0.00021 0.00041 -0.00020 -0.00029 -0.00013 0.00042 -0.00021 0.00021 0.00000 0.00024 -0.00008 -0.00016 -0.00005 0.00021 -0.00016 -0.00020 0.00003 0.00016 0.00005 0.00005 -0.00010 0.00016 -0.00024 0.00008 -0.00027 -0.00012 0.00040 0.00002 -0.00003 -0.00009 -0.00018 -0.00011 -0.00012 -0.00005 0.00007 0.00014 -0.00009 0.00011 -0.00002 -0.00005 0.00000 -0.00006 0.00002 0.00006 0.00004 0.00008 0.00000 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00006 -0.00005 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00011 0.00011 -0.00011 0.00011 -0.00002 0.00000 -0.00005 -0.00003 0.00005 0.00003 0.00005 0.00003 0.00003 0.00009 0.00001 0.00008 -0.00041 0.00000 0.00001 0.00014 0.00039 -0.00001 0.00005 -0.00001 0.00014 0.00005 -0.00005 -0.00015 -0.00011 0.00015 0.00003 -0.00004 -0.00012 -0.00005 0.00005 -0.00008 0.00002 0.00000 -0.00006 0.00003 0.00002 0.00019 0.00001 -0.00003 -0.00010 0.00007 -0.00014 -0.00090 0.00011 0.00019 0.00009 0.00011 -0.00019 -0.00026 0.00029 -0.00003 0.00036 -0.00024 -0.00014 0.00013 -0.00026 0.00013 -0.00004 0.00000 0.00005 0.00010 -0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00008 0.00003 0.00005 -0.00008 0.00008 -0.00001 0.00001 0.00008 -0.00009 0.00151 0.00148 0.00165 -0.00176 -0.00201 -0.00154 -0.00178 -0.00171 -0.00196 -0.00027 0.00029 -0.00028 -0.00011 0.00016 0.00013 0.00024 0.00008 0.00025 0.00009 -0.00009 -0.00004 -0.00011 -0.00005 0.00009 0.00000 0.00010 0.00001 -0.00068 -0.00041 -0.00052 -0.00025 0.00046 0.00034 0.00023 0.00011 -0.00002 0.00007 -0.00007 0.00001 -0.00038 0.00022 -0.00033 0.00027 -0.00011 0.00000 -0.00002 0.00009 -0.00004 -0.00016 0.00008 -0.00004 -0.00002 0.00001 -0.00011 -0.00007 -0.00184 0.00156 0.00173 0.00356 -0.00127 -0.00116 -0.00061 -0.00056 -0.00070 -0.00053 0.00120 0.00067 0.00045 -0.00076 -0.00169 -0.00083 -0.00017 -0.00075 -0.00004 0.00134 -0.00008 -0.00013 0.00023 -0.00028 -0.00013 -0.00044 -0.00092 -0.00092 0.00071 0.00028 0.00107 0.00002 0.00004 0.00023 0.00031 -0.00084 0.00053 -0.00056 0.00174 -0.00110 -0.00140 -0.00048 0.00213 -0.00046 0.00090 -0.00044 0.00130 -0.00033 -0.00096 -0.00077 0.00130 -0.00053 -0.00081 -0.00017 0.00097 0.00016 0.00021 -0.00038 0.00032 -0.00116 0.00081 -0.00171 -0.00045 0.00218 -0.00145 -0.00127 -0.00170 -0.00257 0.00106 -0.00335 0.00027 -0.00152 0.00210 -0.00186 0.00221 0.00013 -0.00297 -0.00022 -0.00306 -0.00039 0.00275 0.00085 0.00399 0.00075 0.00047 -0.00058 -0.00086 -0.00249 -0.00131 -0.00114 0.00004 0.00410 0.00040 0.00113 -0.00257 -0.00406 -0.00354 -0.00052 0.00000 -0.00089 -0.00051 -0.00061 -0.00023 -0.00149 0.00284 -0.00178 0.00256 -0.00063 -0.00003 -0.00183 -0.00124 0.00219 0.00159 0.00166 0.00106 0.00064 0.00361 0.00027 0.00323 -0.00225 0.00156 0.00174 0.00371 -0.00088 -0.00117 -0.00056 -0.00057 -0.00056 -0.00048 0.00114 0.00052 0.00034 -0.00060 -0.00166 -0.00087 -0.00029 -0.00080 0.00002 0.00125 -0.00006 -0.00013 0.00016 -0.00025 -0.00011 -0.00025 -0.00091 -0.00095 0.00061 0.00035 0.00093 -0.00087 0.00016 0.00042 0.00039 -0.00074 0.00034 -0.00082 0.00202 -0.00113 -0.00104 -0.00072 0.00199 -0.00032 0.00063 -0.00031 0.00126 -0.00033 -0.00091 -0.00067 0.00125 -0.00058 -0.00081 -0.00018 0.00098 0.00008 0.00024 -0.00033 0.00024 -0.00108 0.00080 -0.00171 -0.00037 0.00208 0.00006 0.00021 -0.00006 -0.00433 -0.00095 -0.00489 -0.00151 -0.00323 0.00015 -0.00212 0.00249 -0.00015 -0.00309 -0.00005 -0.00293 -0.00015 0.00283 0.00110 0.00408 0.00066 0.00043 -0.00069 -0.00092 -0.00240 -0.00131 -0.00104 0.00005 0.00342 -0.00001 0.00061 -0.00283 -0.00360 -0.00319 -0.00029 0.00012 -0.00091 -0.00044 -0.00068 -0.00021 -0.00188 0.00306 -0.00211 0.00283 -0.00074 -0.00003 -0.00186 -0.00115 0.00214 0.00143 0.00174 0.00103 0.00063 0.00362 0.00016 0.00316 3.40947 3.04636 3.05289 3.60872 1.98956 2.64430 1.88030 2.36899 2.62515 2.53979 2.74634 2.73567 2.71169 2.69997 2.62197 2.65249 2.83368 2.63911 2.06290 2.70039 2.06982 2.06811 2.68973 2.06210 2.06756 1.90529 1.92910 1.74035 2.09481 1.87708 1.88278 1.75757 1.90513 2.07630 2.03235 2.06629 2.18453 2.14007 2.07548 2.06733 2.09850 2.04275 2.13946 2.08253 2.12793 2.07272 2.10730 2.07227 2.10359 2.06946 2.09530 2.11839 2.11557 2.08860 2.07893 2.09430 2.09300 2.09573 2.13953 2.03693 2.10665 2.11549 1.94826 2.21944 -2.68830 1.25457 -0.72407 0.68153 -2.53365 2.66763 -0.54755 -1.33270 1.73530 -0.00217 3.13999 -0.04942 3.11940 0.01105 3.13945 0.05001 -3.11868 -3.08605 0.02844 -0.01320 3.13197 3.12244 -0.01557 0.00799 3.14120 -3.12754 0.00566 -0.14815 3.07124 3.01952 -0.04428 -3.04415 0.10554 0.02199 -3.11151 -0.02208 3.13844 3.11605 -0.00662 -3.12666 0.01554 0.01850 -3.12249 -0.03124 3.12548 3.11889 -0.00757 0.01652 -3.14012 -3.13328 -0.00673 0.02470 -3.10318 -3.13584 0.01946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001085 0.000273 0.008396 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328251e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 5 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 16 2 3 4 10 23 17 24 17 9 16 9 11 12 10 13 15 17 14 18 14 19 20 16 21 22 1.8054 1.6112 1.6146 1.9077 1.0533 1.3999 0.9953 1.2539 1.3895 1.3443 1.4527 1.4474 1.4348 1.4291 1.3884 1.4041 1.4997 1.397 1.0916 1.4283 1.0953 1.0945 1.4233 1.0913 1.0942 -DE/DX = -0.0008|-DE/DX = 0.001|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 A37 A38 A39 2 2 2 3 3 4 1 17 9 9 9 11 7 7 8 1 1 9 8 8 15 8 8 14 10 10 14 12 12 13 11 11 16 7 7 15 5 5 6 1 1 1 1 1 1 2 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 10 4 10 10 23 24 16 11 12 12 8 10 10 9 13 13 15 17 17 14 18 18 14 19 19 13 20 20 16 21 21 15 22 22 6 11 11 109.1794 110.5812 99.7692 119.9888 107.5288 107.822 100.7515 109.147 118.9395 116.4224 118.4321 125.1449 122.6639 118.8 118.5142 120.2949 117.0826 122.4679 119.339 121.8849 118.7757 120.6675 118.7513 120.5789 118.6099 119.9804 121.4082 121.2595 119.6779 119.0575 119.9904 119.9061 120.095 122.5719 116.7693 120.6561 121.3065 111.648 127.0451 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 4 10 2 2 3 3 4 4 24 24 16 16 9 9 11 11 12 12 9 9 12 12 9 9 11 11 7 7 8 8 1 1 9 9 8 8 17 17 8 8 15 15 8 8 18 18 10 10 19 19 11 11 21 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 2 10 10 10 10 10 10 17 17 9 9 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 23 23 23 9 13 9 13 9 13 6 11 8 10 15 22 7 10 7 10 15 17 15 17 14 18 14 18 1 13 1 13 14 19 14 19 16 21 16 21 5 6 5 6 13 20 13 20 12 20 12 20 7 22 7 -154.0318 71.8695 -41.4832 39.2969 -145.1127 153.1239 -31.2856 -76.1733 99.4172 -0.0026 179.7656 -2.8228 178.9051 0.6363 180.045 2.8739 -178.8493 -176.8807 1.396 -0.7945 179.424 178.9417 -0.8399 0.5958 180.0526 -179.1355 0.3213 -8.6844 175.9695 172.971 -2.375 -174.2106 6.2301 1.2765 -178.2828 -1.213 179.8442 178.5754 -0.3674 -179.0366 0.7152 1.1806 -179.0676 -1.7474 179.0788 178.8057 -0.368 0.8239 -179.9974 -179.6234 -0.4447 1.3794 -178.0069 -179.6799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:14,12,13,15,16,8,11,10,9,17,7,5,6,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:24SOO1O1OO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s9;s8;s8;s10;s12s13;s11;s7s15;s5s6s11;s12;s13;s14;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.676079 0.000000 1.438933 2.481874 0.000000 1.435777 2.490611 2.502017 0.000000 7.526458 7.604160 8.652756 7.719040 0.000000 7.058271 7.441011 7.908557 7.501886 2.232138 0.000000 2.957784 2.845230 4.318354 3.091956 4.958636 5.185361 0.000000 4.071528 4.507415 5.035518 4.569411 3.697114 3.006341 2.468120 0.000000 2.745072 3.153935 3.874562 3.242753 4.798153 4.422005 1.392956 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74091 1.22756 0.97500 1.00614 1.16443 0.36518 1.80062 1.80042 1.79812 0.20791 0.20744 0.20847 0.75973 0.75686 0.72470 0.41707 0.28751 0.38999 1.13235 0.85944 0.94062 0.94086 1.30126 1.06074 1.09333 0.53805 0.30191 0.41915 1.13253 0.85901 0.96180 1.01132 1.11791 1.08868 1.20675 0.36518 0.35080 0.44260 1.13254 0.85902 0.96037 1.01098 1.24383 1.09263 1.07724 0.45674 0.35399 0.33588 1.13229 0.85945 0.94776 0.88275 1.00156 1.20263 1.26480 0.22446 0.41040 0.51367 1.13244 0.85921 0.97151 0.84852 1.28905 1.10474 1.01918 0.41305 0.21982 0.36400 1.15972 0.83030 0.88448 0.75355 1.15262 0.95492 0.82775 0.24900 -0.03005 0.27382 1.17430 0.81372 0.75434 0.44892 0.91297 0.93175 0.78164 -0.21919 -0.12290 0.20247 1.17432 0.81370 0.76018 0.39826 0.93365 0.86627 0.79459 -0.11830 0.08636 0.19624 1.17419 0.81374 0.74391 0.58772 0.87429 0.94836 0.85984 -0.02815 0.05188 0.22976 1.17430 0.81384 0.75631 0.43301 0.89432 0.94044 0.79197 -0.06969 -0.11578 0.21990 1.17437 0.81393 0.75616 0.58117 0.98261 0.90933 0.73040 0.14036 0.05392 0.20912 1.17439 0.81397 0.75620 0.58113 0.95936 0.92617 0.72580 0.07403 0.03762 0.20201 1.17438 0.81406 0.75539 0.54172 0.91562 0.95499 0.75029 -0.06039 0.15328 0.23086 1.17437 0.81394 0.75543 0.58115 0.95090 0.93672 0.73211 0.08026 0.02136 0.20320 1.17441 0.81410 0.77070 0.51279 0.89040 0.95229 0.74486 0.14811 0.16174 0.20517 1.17454 0.81379 0.80645 0.19229 0.89729 0.84346 0.74336 0.13239 0.08989 0.15851 0.50231 0.19224 0.50460 0.20433 0.51409 0.23367 0.50628 0.20863 0.51282 0.23426 0.46916 0.12489 0.46485 0.13924 8.0062 0.5556 -0.6762 8.0539 -119.2388 -91.7104 -109.7071 6.1652 -0.4070 -6.6161 -12.3533 15.1750 -2.8217 6.1652 -0.4070 -6.6161 305.3758 29.9840 29.1819 15.5289 45.2846 6.4937 44.1583 10.0239 0.8799 13.5804 -4179.0003 -1052.8743 -261.1340 5.2584 -14.2510 1.8152 24.3371 14.6877 79.2401 -976.9878 -806.4354 -257.4668 -14.2392 22.2242 -3.4470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:14,12,13,15,16,8,11,10,9,17,7,5,6,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:24SOO1O1OO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s9;s8;s8;s10;s12s13;s11;s7s15;s5s6s11;s12;s13;s14;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.805401 0.000000 1.611236 2.786912 0.000000 1.614598 2.813511 2.793498 0.000000 7.736370 7.565679 8.950592 8.070189 0.000000 7.253272 7.534757 8.195027 7.719637 2.314375 0.000000 3.098230 2.638781 4.521118 3.589148 4.998510 5.228276 0.000000 4.246503 4.566434 5.298106 4.829207 3.759416 3.028251 2.493937 0.000000 2.903805 3.147072 4.118433 3.567963 4.856462 4.466632 1.389469 1.452693 0.000000 1.907691 2.840345 2.843748 2.851603 6.168027 5.416502 2.426130 2.476830 1.429084 0.000000 5.360317 5.338361 6.554230 5.805107 2.399533 2.467198 2.850144 1.447379 2.465051 3.772835 0.000000 4.720019 5.410677 5.439805 5.365666 4.445585 2.906988 3.772930 1.434784 2.480659 2.818204 2.558197 0.000000 2.824622 4.049962 3.129454 3.703693 6.596236 5.355221 3.713100 2.870251 2.469830 1.388364 4.315037 2.462209 0.000000 4.164568 5.197663 4.542367 4.911722 5.835938 4.238206 4.227245 2.460658 2.840018 2.422142 3.817311 1.396981 1.428320 0.000000 5.421470 5.011941 6.776824 5.761180 2.693062 3.683764 2.427478 2.461280 2.782897 4.211881 1.404094 3.809902 5.099599 4.918479 0.000000 4.429433 3.773542 5.859533 4.758912 4.115209 4.906069 1.344251 2.824969 2.354832 3.652707 2.448458 4.255530 4.822691 5.049338 1.423256 0.000000 6.758670 6.815683 7.865076 7.179126 1.399920 1.253916 4.348494 2.576237 3.867265 5.050570 1.499672 3.067145 5.313458 4.463111 2.499554 3.812887 0.000000 5.810396 6.464445 6.495479 6.404489 4.120512 2.154093 4.664387 2.181059 3.467511 3.909774 2.802218 1.091629 3.453026 2.166750 4.190713 4.924668 2.730939 0.000000 2.906001 4.355802 2.667399 3.791229 7.686119 6.364165 4.580185 3.965542 3.456343 2.155721 5.409906 3.457325 1.095333 2.206912 6.159505 5.778474 6.390213 4.362989 0.000000 5.002889 6.151871 5.124641 5.726774 6.519155 4.646139 5.321144 3.450593 3.934412 3.409114 4.711879 2.159501 2.180928 1.094464 5.906156 6.124533 5.120224 2.494247 2.530806 0.000000 6.456932 5.924408 7.835105 6.725396 2.293094 3.949289 3.401873 3.454847 3.873664 5.302449 2.165762 4.713973 6.174715 5.910569 1.091349 2.185046 2.695445 4.923536 7.241662 6.854670 0.000000 4.933638 3.969695 6.385704 5.153546 4.741311 5.852679 2.080654 3.918773 3.332531 4.506053 3.442558 5.348133 5.765184 6.102506 2.193376 1.094161 4.690986 6.010058 6.659319 7.185725 2.528441 0.000000 2.253531 1.053299 3.553223 2.997391 6.612722 6.763939 1.663618 3.870650 2.487862 2.664358 4.457358 4.914280 4.017275 4.963133 4.006946 2.729715 5.949998 5.920460 4.567019 6.000125 4.894927 2.945292 0.000000 8.619422 8.513755 9.784870 8.954414 0.995306 2.381540 5.961991 4.520375 5.724813 6.979785 3.262639 4.983544 7.278159 6.378108 3.686581 5.109325 1.965815 4.458900 8.352069 6.939101 3.248007 5.727260 7.577577 0.000000 0.9372801 0.2587944 0.2139097 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 37505 LenC2= 6454 LenP2D= 21445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.93D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1212.31852575985 -1212.19717802818 0.121347731677 -1212.69976763960 -0.502589611427 -1212.76738818680 -0.067620547197 -1212.87852723775 -0.111139050952 -1212.89050234600 -0.011975108249 -1212.89352731444 -0.003024968442 -1212.89367832102 -0.000151006574 -1212.89373775938 -0.000059438365 -1212.89373966144 -0.000001902062 -1212.89367173111 0.000067930337 -1212.89367161649 0.000000114616 -1212.89367201921 -0.000000402716 -1212.89367212845 -0.000000109247 -1212.89367217007 -0.000000041618 -1212.89367217270 -0.000000002627 -1212.89367217278 -0.000000000078 -1212.89367217281 -0.000000000037 -1212.89367217281 -0.000000000001 -1212.89367217 19 1.210190378935e+03 -5.528833338204e+03 1.767413742753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14988849e+00 2.18584172e-01 -2.66037996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.087360599 0.008244298 -0.074246651 -0.011698510 0.010535848 -0.060717243 -0.127553419 -0.135265794 -0.022071367 -0.016171188 0.129073737 0.152265849 0.017725139 0.024578348 -0.002427692 0.011295828 -0.069729927 0.007881268 -0.013284716 -0.005379074 0.001897027 0.001222170 -0.008299902 0.000535643 -0.003926196 0.017346331 -0.001446405 0.053021536 -0.014079926 -0.004397986 0.005929131 -0.017924226 0.002413100 0.022173365 0.001597945 0.000060667 -0.008594483 -0.021576761 0.003544066 -0.013969793 -0.007800776 0.001067910 -0.004882913 0.024047248 -0.003124166 0.012894193 0.007258798 -0.001271763 -0.009438796 0.049707085 -0.005918871 -0.005060976 0.002332987 -0.000311654 0.000840079 0.004155266 -0.000781577 0.000653077 -0.001264522 0.000234676 -0.001129263 -0.002837544 0.000263675 -0.000095001 -0.003287201 0.000408307 0.010095079 0.009891294 0.006171589 -0.007404941 -0.001323533 -0.000028403 0.152265849 0.038616672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.97646799167 -1212.97662958304 -0.000161591369 -1212.97652114269 0.000108440350 -1212.97665476204 -0.000133619352 -1212.97666082688 -0.000006064841 -1212.97663241662 0.000028410258 -1212.97663162620 0.000000790422 -1212.97663263540 -0.000001009193 -1212.97663272716 -0.000000091764 -1212.97663283921 -0.000000112049 -1212.97663285693 -0.000000017722 -1212.97663285781 -0.000000000880 -1212.97663285797 -0.000000000161 -1212.97663285800 -0.000000000032 -1212.97663285799 0.000000000010 -1212.97663286 15 1.208325154474e+03 -5.445838678616e+03 1.727162955136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.74636 0.12317 0.16178 0.19249 1.17462 0.81382 0.80452 0.24186 0.88365 0.82521 0.73265 0.13282 0.08041 0.16627 0.50506 0.18582 0.50505 0.20094 0.51227 0.23444 0.50675 0.20405 0.51315 0.21812 0.43717 0.14743 0.46783 0.13231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N C C C C C C C C C C H H H H H H H 1.010312 -0.544946 -0.507104 -0.502651 -0.433210 -0.240780 -0.214988 0.313477 0.234071 -0.269232 0.174727 -0.354379 -0.245173 -0.225455 -0.242869 -0.325583 0.144160 0.309125 0.294011 0.253289 0.289202 0.268728 0.415402 0.399865 0.00000 3.97612419e+00 -4.66533292e-02 -2.41144018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.1063 -0.1186 -0.6129 10.1256 -127.2468 -93.0612 -112.2693 11.2442 -2.3063 -4.8818 -16.3877 17.7979 -1.4102 11.2442 -2.3063 -4.8818 358.8170 19.8868 26.9379 32.3156 29.0850 11.0907 58.0147 7.0749 9.2157 6.6507 -4543.9226 -1081.3112 -307.1330 62.1076 -25.2511 18.3955 45.0152 44.1628 99.8641 -1063.1168 -890.3727 -275.0157 16.5291 -5.5841 4.2212 0 -1212.9766329 3.778E-9 5.163E-4 -12.1838789,13.2323315,-1.0484526,8.3597798,-1.7146412,-3.6295121 C01 [X(C10H7N1O5S1)] 3.9761242 -0.0466533 -0.241144 @ 0.000244452 0.000841435 -0.001126871 0.000698098 -0.000079899 0.000644677 -0.000567254 -0.000685087 -0.000360001 -0.000100453 0.000632690 0.000900877 0.000056482 -0.000571571 -0.000019534 0.000073276 0.000710003 -0.000292731 0.000586888 -0.000001640 -0.000016480 0.000368452 0.000114074 0.000132046 -0.001195688 0.000711634 -0.000412466 0.001304355 -0.001321484 0.000342356 0.000225010 0.000603194 -0.000283536 -0.000605160 -0.000287502 -0.000061499 -0.001040553 0.001277436 -0.000232645 0.000920593 -0.000496964 0.000061203 0.000317611 -0.000436477 0.000077102 -0.000309635 -0.000102298 0.000167087 0.000395111 -0.000419280 0.000498651 -0.000063697 -0.000006433 0.000034824 0.000149239 -0.000104973 0.000101738 0.000061854 0.000045759 -0.000059693 -0.000168445 -0.000024273 0.000051005 -0.000137463 -0.000126546 -0.000109298 -0.000838393 -0.000408641 0.000011915 -0.000374681 0.000136842 -0.000048726 246.17569999999984 AuxInfo=1/0/N:14,12,13,15,16,8,11,10,9,17,7,5,6,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:24SOO1O1OO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s9;s8;s8;s10;s12s13;s11;s7s15;s5s6s11;s12;s13;s14;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000274634 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.17569999999984 0 1 AuxInfo=1/0/N:14,12,13,15,16,8,11,10,9,17,7,5,6,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:24SOO1O1OO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s9;s8;s8;s10;s12s13;s11;s7s15;s5s6s11;s12;s13;s14;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24816.inp" -scrdir="/scratch/" chk=000274634-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 000274634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 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 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| 0.001398 0.000531 0.017017 0.004464 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.126216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.3739572498 192 448 192 65 65 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:14,12,13,15,16,8,11,10,9,17,7,5,6,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:24SOO1O1OO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s9;s8;s8;s10;s12s13;s11;s7s15;s5s6s11;s12;s13;s14;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.805400 0.000000 1.611236 2.786912 0.000000 1.614598 2.813511 2.793498 0.000000 7.736371 7.565679 8.950592 8.070189 0.000000 7.253272 7.534756 8.195027 7.719636 2.314376 0.000000 3.098230 2.638780 4.521118 3.589147 4.998510 5.228276 0.000000 4.246503 4.566433 5.298106 4.829207 3.759417 3.028251 2.493937 0.000000 2.903805 3.147072 4.118433 3.567963 4.856462 4.466632 1.389468 1.452693 0.000000 1.907691 2.840345 2.843748 2.851603 6.168027 5.416502 2.426130 2.476830 1.429084 0.000000 5.360317 5.338360 6.554230 5.805106 2.399533 2.467198 2.850143 1.447379 2.465051 3.772835 0.000000 4.720019 5.410677 5.439806 5.365665 4.445586 2.906987 3.772930 1.434784 2.480659 2.818204 2.558198 0.000000 2.824622 4.049962 3.129454 3.703693 6.596236 5.355221 3.713099 2.870251 2.469830 1.388365 4.315037 2.462209 0.000000 4.164568 5.197662 4.542367 4.911721 5.835939 4.238206 4.227245 2.460659 2.840018 2.422142 3.817312 1.396982 1.428320 0.000000 5.421470 5.011940 6.776824 5.761179 2.693063 3.683764 2.427478 2.461279 2.782897 4.211881 1.404094 3.809902 5.099599 4.918479 0.000000 4.429433 3.773541 5.859533 4.758912 4.115210 4.906069 1.344251 2.824970 2.354833 3.652707 2.448458 4.255530 4.822691 5.049339 1.423256 0.000000 6.758670 6.815683 7.865076 7.179125 1.399920 1.253917 4.348494 2.576238 3.867266 5.050570 1.499672 3.067145 5.313459 4.463112 2.499554 3.812888 0.000000 5.810397 6.464445 6.495479 6.404489 4.120512 2.154092 4.664387 2.181059 3.467511 3.909775 2.802218 1.091629 3.453027 2.166751 4.190713 4.924669 2.730938 0.000000 2.906002 4.355802 2.667400 3.791229 7.686120 6.364165 4.580185 3.965543 3.456343 2.155721 5.409907 3.457325 1.095333 2.206911 6.159505 5.778475 6.390214 4.362990 0.000000 5.002889 6.151870 5.124641 5.726773 6.519156 4.646139 5.321143 3.450593 3.934411 3.409114 4.711879 2.159500 2.180927 1.094463 5.906155 6.124533 5.120224 2.494247 2.530805 0.000000 6.456932 5.924407 7.835105 6.725395 2.293094 3.949289 3.401873 3.454847 3.873664 5.302449 2.165762 4.713973 6.174715 5.910569 1.091349 2.185046 2.695445 4.923535 7.241662 6.854670 0.000000 4.933638 3.969695 6.385703 5.153546 4.741310 5.852679 2.080654 3.918773 3.332532 4.506052 3.442557 5.348132 5.765184 6.102506 2.193376 1.094160 4.690985 6.010058 6.659319 7.185724 2.528440 0.000000 2.253531 1.053299 3.553223 2.997390 6.612722 6.763938 1.663617 3.870649 2.487861 2.664357 4.457358 4.914280 4.017275 4.963132 4.006945 2.729714 5.949997 5.920459 4.567019 6.000124 4.894927 2.945292 0.000000 8.619421 8.513755 9.784870 8.954413 0.995306 2.381540 5.961991 4.520375 5.724813 6.979784 3.262638 4.983544 7.278158 6.378109 3.686581 5.109325 1.965815 4.458899 8.352069 6.939100 3.248007 5.727259 7.577576 0.000000 C10H7NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:14,12,13,15,16,8,11,10,9,17,7,5,6,2,3,4,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:24SOO1O1OO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;;;;;s7s8;s1s9;s8;s8;s10;s12s13;s11;s7s15;s5s6s11;s12;s13;s14;s15;s16;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9372801 0.2587944 0.2139097 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= 7260 NPrTT= 37505 LenC2= 6454 LenP2D= 21445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.93D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1212.33842042589 -1212.34075669020 -0.002336264310 -1209.89175429259 2.449002397611 -1212.44527535500 -2.553521062407 -1212.67919822514 -0.233922870139 -1212.82648767899 -0.147289453849 -1212.91070794589 -0.084220266909 -1212.97022146010 -0.059513514208 -1212.97307866875 -0.002857208644 -1212.97591186681 -0.002833198068 -1212.97627870414 -0.000366837322 -1212.97636834158 -0.000089637441 -1212.97641804710 -0.000049705523 -1212.97649270972 -0.000074662616 -1212.97650878200 -0.000016072282 -1212.97651017337 -0.000001391375 -1212.97661431060 -0.000104137224 -1212.97661388615 0.000000424446 -1212.97661446021 -0.000000574056 -1212.97661456532 -0.000000105108 -1212.97661459241 -0.000000027098 -1212.97661459844 -0.000000006031 -1212.97661459870 -0.000000000252 -1212.97661459874 -0.000000000045 -1212.97661459880 -0.000000000055 -1212.97661460 25 1.208325410173e+03 -5.445839301966e+03 1.727163319944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 402653184 MDV= 230868723 LenX= 230868723 LenY= 230831418 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254472. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 6.28D+02 1.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 2.43D+02 2.67D+00. 72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 1.22D+00 1.19D-01. 72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 1.49D-03 5.09D-03. 70 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 6.55D-07 6.82D-05. 21 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 5.57D-11 8.94D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 7.59D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.148 12.010 181.717 -1.969 -1.472 78.321 428.153 38.326 482.264 -10.870 -11.217 186.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1323.100S Fri Mar 9 20:42:04 2018 -88.31864 -18.85143 -18.81108 -18.78226 -18.77551 -18.77265 -14.07064 -10.08602 -10.00942 -9.99742 -9.99533 -9.98611 -9.98346 -9.97132 -9.96439 -9.95895 -9.95340 -7.90855 -5.92793 -5.92722 -5.92605 -1.06023 -0.99984 -0.97934 -0.93305 -0.90342 -0.89130 -0.83124 -0.80424 -0.74233 -0.73631 -0.67469 -0.64761 -0.63166 -0.61303 -0.57353 -0.53728 -0.51867 -0.50968 -0.48385 -0.46741 -0.46199 -0.44900 -0.44448 -0.43771 -0.43509 -0.42327 -0.42030 -0.40780 -0.38229 -0.37736 -0.36735 -0.36303 -0.35940 -0.33119 -0.31705 -0.28602 -0.28323 -0.27214 -0.27195 -0.26692 -0.26407 -0.25314 -0.24365 -0.23692 -0.16341 -0.10475 -0.10306 -0.09725 -0.05874 -0.03998 -0.01447 -0.00465 0.00481 0.03688 0.06804 0.08133 0.08785 0.09891 0.10638 0.11240 0.11951 0.13326 0.14537 0.16998 0.17422 0.18120 0.19881 0.20857 0.21193 0.21570 0.23055 0.24091 0.24489 0.25292 0.25620 0.28687 0.29127 0.30056 0.30320 0.31098 0.31683 0.32761 0.33855 0.34408 0.34669 0.36137 0.36679 0.37506 0.38696 0.39273 0.40129 0.40915 0.42819 0.43824 0.44113 0.45421 0.47759 0.49780 0.50448 0.51782 0.54066 0.54407 0.55973 0.57229 0.57969 0.58690 0.60287 0.61394 0.62153 0.62484 0.63654 0.64299 0.68862 0.70142 0.73375 0.73798 0.74596 0.75431 0.76287 0.78115 0.78640 0.80415 0.80788 0.82297 0.85002 0.86956 0.89623 0.91750 0.92953 0.94899 0.95868 0.97466 0.99944 1.01265 1.04641 1.06364 1.07670 1.12723 1.15387 1.17803 1.23098 1.28917 1.35009 1.38581 1.40261 1.41869 1.45702 1.56705 1.63596 1.70467 5.04325 5.05310 5.08607 7.32475 22.20522 22.43412 22.44635 22.52533 22.53265 22.58553 22.62887 22.65609 22.68818 22.73752 31.48165 41.40640 41.41956 41.42231 41.48403 41.50526 191.55787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N C C C C C C C C C C H H H H H H H 1.010310 -0.544915 -0.507090 -0.502644 -0.433225 -0.240807 -0.215098 0.313425 0.234448 -0.269218 0.175001 -0.354592 -0.245335 -0.225507 -0.243039 -0.325617 0.144140 0.309152 0.294051 0.253303 0.289260 0.268742 0.415390 0.399865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O N C C C C C C C C C C 1.010310 -0.129525 -0.507090 -0.502644 -0.033360 -0.240807 -0.215098 0.313425 0.234448 -0.269218 0.175001 -0.045440 0.048715 0.027796 0.046221 -0.056875 0.144140 0.00000 -3.97919852e+00 7.16923469e-02 -1.78315713e-01 2.21148174e+02 1.20096192e+01 1.81717478e+02 -1.96932577e+00 -1.47246792e+00 7.83206679e+01 -5.8377 -0.0013 0.0015 0.0018 2.7019 7.4057 39.5675 46.8932 55.2591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5373 46.8221 55.2574 114.6843 146.7791 183.1367 192.1798 206.7520 214.5010 248.4464 255.7299 309.7810 334.0991 345.2221 386.3349 425.0032 453.7188 463.3159 505.2747 531.6242 555.1906 569.8651 592.5424 606.5317 610.0607 645.5219 737.7123 742.6054 781.6309 803.2387 831.0501 841.2660 851.7178 876.8645 896.6532 951.8966 970.7143 977.1569 990.0139 1014.7526 1056.1632 1069.1544 1101.4603 1169.0950 1199.2946 1219.5591 1222.7405 1313.0687 1331.7362 1352.2471 1379.6685 1384.3358 1426.0720 1443.1381 1498.7616 1555.5697 1568.5017 1610.5682 1636.9944 2596.4884 3149.6656 3159.6558 3165.4838 3190.2851 3200.5914 3525.7487 10.2507 11.0944 8.9013 8.4343 7.8415 4.2859 8.5088 10.3849 6.7738 7.5693 5.5963 8.3478 9.5472 9.0212 9.1523 12.4478 5.3349 3.0783 6.4396 7.0685 4.4453 7.3807 5.5391 1.9925 4.9354 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