Gaussian 09 GINC-KIMIK2065 CBGUSER 000076143 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,10,7,6,9,12,8,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OOO1C3C3CCC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s4s8;s5;s8s10;s3s8;s12;s6;s6;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14667.inp" -scrdir="/scratch/" chk=000076143.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 13 4 6 5 7 12 5 9 10 7 14 15 16 17 9 11 12 18 11 19 20 13 21 22 23 1.3703 1.4303 1.3705 1.4303 1.2473 1.3972 1.3951 1.3951 1.5163 1.097 1.0944 1.097 1.0944 1.395 1.3953 1.4542 1.086 1.395 1.0867 1.0869 1.525 1.093 1.093 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 5 1 1 5 2 2 4 1 1 1 7 7 14 2 2 2 6 6 16 9 9 11 4 4 8 5 5 11 8 8 10 3 3 8 12 12 12 21 21 22 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 7 5 9 9 4 10 10 7 14 15 14 15 15 6 16 17 16 17 17 11 12 12 8 18 18 11 19 19 10 20 20 8 13 13 21 22 23 22 23 23 111.8933 111.8972 122.8272 117.1197 120.0515 122.8203 117.1216 120.0567 110.2593 108.6244 107.7035 111.6206 110.319 108.2003 110.2699 108.6196 107.7004 111.6177 110.3191 108.2 120.1096 119.9612 119.9284 119.8225 118.158 122.0161 119.8229 120.5351 119.6387 120.1084 121.3236 118.5675 121.4679 118.2593 120.2727 110.2667 110.239 109.0666 111.2646 107.9453 107.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 7 7 5 5 5 1 1 9 9 1 1 5 5 2 2 4 4 1 1 1 14 14 14 15 15 15 11 11 12 12 9 9 12 12 9 9 11 11 5 5 19 19 3 3 3 8 8 8 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 4 4 6 6 6 5 5 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 5 9 7 14 15 4 10 6 16 17 2 10 2 10 8 18 8 18 11 19 11 19 2 16 17 2 16 17 2 16 17 4 18 4 18 10 20 10 20 3 13 3 13 8 20 8 20 21 22 23 21 22 23 -15.5998 164.8491 46.2029 -76.4026 166.625 -15.5581 164.8903 46.1667 -76.4389 166.5932 -1.1607 178.3781 178.3777 -2.0835 -179.0026 0.3397 1.4332 -179.2245 -179.0121 0.3273 1.4234 -179.2372 -64.0624 56.7659 177.0972 56.7666 177.5949 -62.0738 177.1001 -62.0716 58.2597 -0.1308 -179.4469 179.5476 0.2314 -0.5263 179.7345 179.7953 0.0561 -179.711 0.3198 -0.032 179.9987 -0.1209 179.6255 -179.4663 0.2801 -118.7145 118.0423 -0.3466 61.2558 -61.9874 179.6237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4526 LenP2D= 15877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.20D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.01019 0.01351 0.01427 0.01911 0.02048 0.02118 0.02133 0.02138 0.02153 0.02154 0.02154 0.02155 0.03496 0.04908 0.05073 0.05752 0.06449 0.06866 0.07288 0.10336 0.11512 0.11680 0.12741 0.15063 0.15827 0.16002 0.16019 0.16107 0.16335 0.19956 0.20478 0.22377 0.23375 0.24347 0.24648 0.24910 0.25020 0.25393 0.29390 0.29520 0.31773 0.34018 0.34239 0.34275 0.34324 0.34370 0.34484 0.34561 0.35060 0.35194 0.35253 0.37438 0.39657 0.40580 0.42374 0.42759 0.46285 0.46517 0.48697 0.49634 0.50025 0.83820 RFO step: Lambda=-4.98894082D-07. 1 2 3 0.00142961 0.00000215 0.00000000 0.00000226 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.67469 2.79541 2.66107 2.80087 2.39631 2.69178 2.65508 2.66988 2.89309 2.09227 2.08144 2.09113 2.08130 2.68117 2.69248 2.83372 2.06753 2.65183 2.06785 2.06763 2.88452 2.09014 2.09035 2.07916 1.97142 1.98096 2.12972 2.05901 2.09446 2.13400 2.05701 2.09217 1.91997 1.90714 1.84170 1.92877 1.94666 1.91747 1.92130 1.90088 1.83986 1.92915 1.95093 1.91925 2.07936 2.13406 2.06975 2.10091 2.05736 2.12486 2.09364 2.06512 2.12435 2.10544 2.06061 2.11710 2.10659 2.10091 2.07568 1.93925 1.93870 1.90228 1.87416 1.90485 1.90400 -0.28122 2.86120 0.81940 -1.30095 2.92139 -0.24338 2.89901 0.78223 -1.33543 2.88894 -0.02686 3.11392 3.11389 -0.02852 -3.12823 0.00314 0.01418 -3.13764 -3.12237 0.00662 0.02001 -3.13419 -1.09150 1.00920 -3.13004 1.01589 3.11658 -1.02265 -3.12889 -1.02819 1.11576 0.00840 -3.12256 -3.13912 0.01310 -0.01699 3.13349 3.13031 -0.00239 -3.12882 0.01318 0.00688 -3.13431 0.00274 3.13515 -3.12581 0.00661 -2.10291 2.09509 -0.00321 1.03828 -1.04691 3.13798 -0.00007 0.00004 -0.00021 0.00004 0.00003 0.00004 0.00015 0.00014 -0.00002 0.00006 0.00002 0.00004 0.00003 -0.00001 0.00007 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00015 -0.00001 -0.00001 0.00008 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00004 0.00007 0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00006 0.00001 0.00009 -0.00010 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00006 0.00004 0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 -0.00030 -0.00003 -0.00044 0.00006 -0.00007 -0.00018 0.00037 0.00028 -0.00015 -0.00003 -0.00005 -0.00004 -0.00002 -0.00008 0.00006 -0.00021 -0.00004 0.00007 -0.00002 -0.00004 0.00036 -0.00002 -0.00002 -0.00005 -0.00062 -0.00024 0.00009 -0.00012 0.00003 0.00028 -0.00023 -0.00005 -0.00014 -0.00022 0.00026 0.00045 0.00003 -0.00041 -0.00008 -0.00030 0.00024 0.00044 0.00005 -0.00039 0.00006 -0.00030 0.00024 -0.00003 -0.00007 0.00010 0.00004 0.00026 -0.00030 -0.00004 0.00049 -0.00045 0.00012 0.00000 -0.00009 0.00018 0.00024 -0.00020 0.00057 -0.00041 -0.00041 -0.00107 -0.00110 0.00133 0.00100 0.00145 0.00078 0.00055 -0.00051 -0.00082 -0.00035 0.00005 0.00029 0.00008 0.00031 -0.00021 0.00003 -0.00023 0.00000 0.00000 0.00005 -0.00023 -0.00018 -0.00075 -0.00089 -0.00103 -0.00083 -0.00096 -0.00111 -0.00100 -0.00114 -0.00129 0.00007 -0.00017 -0.00004 -0.00029 0.00001 0.00007 0.00013 0.00019 0.00032 0.00003 0.00020 -0.00008 0.00007 0.00001 0.00001 -0.00005 0.00044 -0.00057 -0.00009 0.00072 -0.00028 0.00019 0.00009 0.00025 -0.00011 0.00033 0.00003 0.00011 0.00001 0.00012 -0.00017 0.00014 0.00008 0.00010 0.00010 -0.00006 0.00005 -0.00003 0.00003 -0.00009 0.00003 0.00002 0.00015 -0.00005 -0.00006 0.00031 -0.00032 0.00033 -0.00017 0.00016 0.00001 0.00018 0.00005 -0.00023 -0.00006 0.00020 0.00022 -0.00050 0.00033 -0.00016 0.00015 0.00007 0.00003 -0.00044 0.00037 -0.00016 -0.00018 0.00010 0.00009 0.00019 -0.00025 0.00007 0.00016 -0.00007 -0.00009 0.00005 0.00021 -0.00027 0.00013 -0.00021 0.00008 -0.00010 -0.00004 -0.00028 0.00026 0.00008 0.00009 -0.00190 -0.00169 0.00165 0.00217 0.00214 0.00161 0.00185 -0.00179 -0.00139 -0.00125 0.00033 0.00008 0.00012 -0.00013 -0.00015 -0.00012 0.00005 0.00009 -0.00006 -0.00010 0.00018 0.00014 0.00023 0.00014 -0.00012 0.00013 0.00004 -0.00023 -0.00020 -0.00030 -0.00056 -0.00002 -0.00005 -0.00011 -0.00015 0.00007 -0.00003 0.00016 0.00006 0.00015 0.00020 0.00005 0.00010 -0.00015 -0.00005 -0.00010 0.00000 0.00020 -0.00003 0.00006 0.00015 -0.00008 0.00001 -0.00020 0.00022 -0.00055 0.00039 -0.00005 -0.00007 0.00039 0.00040 -0.00032 0.00012 0.00003 0.00006 0.00008 -0.00015 0.00011 -0.00024 -0.00001 -0.00002 0.00001 -0.00002 0.00051 -0.00007 -0.00008 0.00026 -0.00094 0.00009 -0.00008 0.00005 0.00004 0.00046 -0.00018 -0.00028 -0.00019 -0.00002 0.00048 -0.00005 0.00036 -0.00057 0.00007 -0.00022 0.00027 0.00000 0.00042 -0.00055 -0.00012 -0.00020 0.00032 0.00016 -0.00032 0.00017 0.00020 0.00019 -0.00039 0.00001 0.00070 -0.00071 0.00023 -0.00022 -0.00002 0.00008 0.00021 -0.00048 0.00083 -0.00033 -0.00032 -0.00297 -0.00279 0.00298 0.00318 0.00359 0.00239 0.00241 -0.00230 -0.00221 -0.00160 0.00038 0.00037 0.00020 0.00018 -0.00036 -0.00009 -0.00018 0.00009 -0.00006 -0.00005 -0.00005 -0.00004 -0.00052 -0.00075 -0.00116 -0.00070 -0.00093 -0.00134 -0.00121 -0.00144 -0.00185 0.00006 -0.00022 -0.00016 -0.00043 0.00008 0.00004 0.00029 0.00025 0.00047 0.00023 0.00025 0.00002 -0.00008 -0.00004 -0.00009 -0.00005 0.00064 -0.00060 -0.00003 0.00087 -0.00036 0.00021 2.67449 2.79563 2.66052 2.80126 2.39626 2.69172 2.65547 2.67028 2.89277 2.09238 2.08148 2.09119 2.08138 2.68103 2.69259 2.83347 2.06752 2.65181 2.06786 2.06761 2.88502 2.09007 2.09026 2.07942 1.97048 1.98106 2.12963 2.05905 2.09450 2.13446 2.05683 2.09189 1.91978 1.90712 1.84218 1.92872 1.94703 1.91691 1.92137 1.90066 1.84013 1.92916 1.95135 1.91870 2.07924 2.13386 2.07007 2.10107 2.05704 2.12503 2.09384 2.06531 2.12396 2.10545 2.06131 2.11639 2.10683 2.10069 2.07567 1.93933 1.93891 1.90180 1.87499 1.90453 1.90368 -0.28420 2.85841 0.82238 -1.29777 2.92498 -0.24099 2.90141 0.77993 -1.33764 2.88734 -0.02647 3.11429 3.11409 -0.02834 -3.12859 0.00304 0.01400 -3.13756 -3.12243 0.00657 0.01996 -3.13423 -1.09201 1.00845 -3.13119 1.01519 3.11565 -1.02399 -3.13009 -1.02963 1.11391 0.00845 -3.12278 -3.13928 0.01267 -0.01691 3.13353 3.13060 -0.00214 -3.12835 0.01341 0.00713 -3.13429 0.00266 3.13512 -3.12590 0.00656 -2.10227 2.09449 -0.00324 1.03915 -1.04727 3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000043 0.007003 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.548817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 13 4 6 5 7 12 5 9 10 7 14 15 16 17 9 11 12 18 11 19 20 13 21 22 23 1.4154 1.4793 1.4082 1.4822 1.2681 1.4244 1.405 1.4128 1.531 1.1072 1.1015 1.1066 1.1014 1.4188 1.4248 1.4995 1.0941 1.4033 1.0943 1.0941 1.5264 1.1061 1.1062 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 5 1 1 5 2 2 4 1 1 1 7 7 14 2 2 2 6 6 16 9 9 11 4 4 8 5 5 11 8 8 10 3 3 8 12 12 12 21 21 22 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 4 4 4 7 7 5 5 5 1 1 9 9 1 1 5 5 2 2 4 4 1 1 1 14 14 14 15 15 15 11 11 12 12 9 9 12 12 9 9 11 11 5 5 19 19 3 3 3 8 8 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 4 4 6 6 6 5 5 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 5 9 7 14 15 4 10 6 16 17 2 10 2 10 8 18 8 18 11 19 11 19 2 16 17 2 16 17 2 16 17 4 18 4 18 10 20 10 20 3 13 3 13 8 20 8 20 21 22 23 21 22 -16.1128 163.9347 46.9482 -74.5388 167.3834 -13.9449 166.1009 44.8186 -76.5147 165.5239 -1.5389 178.4144 178.4127 -1.634 -179.2341 0.1798 0.8124 -179.7737 -178.8984 0.3794 1.1463 -179.576 -62.5381 57.8229 -179.3378 58.206 178.567 -58.5937 -179.272 -58.911 63.9283 0.481 -178.9097 -179.8586 0.7507 -0.9733 179.5359 179.3537 -0.137 -179.2679 0.7553 0.3942 -179.5825 0.1571 179.6311 -179.0955 0.3786 -120.4878 120.0397 -0.1839 59.489 -59.9835 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13226 0.85939 0.94377 0.89193 1.00275 1.15398 1.30657 0.15105 0.34919 0.44248 1.13227 0.85937 0.94529 0.89184 0.99693 1.16743 1.29570 0.15761 0.33331 0.43700 1.13250 0.85919 0.97392 0.85796 1.21168 1.21791 0.95135 0.32860 0.33470 0.35409 1.17426 0.81391 0.76857 0.22963 0.90209 0.84231 0.86235 -0.07646 0.02034 0.21543 1.17430 0.81393 0.77245 0.23982 0.79822 0.94979 0.84862 -0.05331 0.04641 0.20952 1.17429 0.81417 0.74738 0.59962 0.75963 0.92700 0.94914 0.07894 0.13281 0.15869 1.17429 0.81417 0.74752 0.59986 0.89020 0.79886 0.94746 0.14636 0.06727 0.15647 1.17427 0.81385 0.75620 0.40494 0.91830 0.92988 0.80697 -0.13639 -0.28716 0.22773 1.17428 0.81388 0.74580 0.60947 0.91643 0.95872 0.77600 0.10324 0.17848 0.24103 1.17431 0.81403 0.74818 0.56083 0.92565 0.93967 0.78216 0.01106 0.15956 0.24334 1.17434 0.81401 0.75261 0.54769 0.93925 0.94395 0.74795 0.14329 0.11404 0.21497 1.17459 0.81381 0.79346 0.32064 0.91133 0.90006 0.67267 0.07078 0.07821 0.17628 1.17417 0.81423 0.72776 0.70862 0.94224 0.88461 0.92523 0.26025 0.16533 0.19803 0.51528 0.24959 0.51622 0.24947 0.51509 0.24875 0.51619 0.24831 0.51557 0.21026 0.51428 0.22576 0.51308 0.20282 0.51068 0.25256 0.51066 0.25298 0.50868 0.22629 -5.2128 -2.2640 -0.0865 5.6839 -74.7905 -74.4713 -75.4673 -3.6479 0.1043 -0.7783 0.1192 0.4384 -0.5576 -3.6479 0.1043 -0.7783 -126.2811 21.8072 -0.0158 9.6224 -46.2815 -3.1615 -2.7002 -0.1181 1.6591 2.9615 -2674.6270 -676.6889 -104.8793 -34.6962 4.6506 28.6706 2.2452 0.6840 -0.9297 -562.7906 -448.4416 -139.6981 -6.6187 -1.8286 6.0676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,10,7,6,9,12,8,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OOO1C3C3CCC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s4s8;s5;s8s10;s3s8;s12;s6;s6;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926986 0.000000 6.097704 6.445211 0.000000 1.415385 2.480687 4.857784 0.000000 2.484051 1.408177 5.076737 1.424431 0.000000 1.479267 2.469599 7.248996 2.413424 2.775344 0.000000 2.466103 1.482157 7.394436 2.781444 2.417497 1.530958 0.000000 3.726173 4.242193 2.407940 2.450102 2.834777 4.846996 5.044035 0.000000 2.417203 3.752628 3.698645 1.405008 2.450432 3.697700 4.177040 1.418815 0.000000 3.763887 2.416284 4.236326 2.455577 1.412839 4.176113 3.711648 2.456991 2.830940 0.000000 4.238049 3.706296 2.833269 2.823214 2.438313 5.023044 4.842785 1.424798 2.451889 1.403288 0.000000 4.972993 5.740322 1.268070 3.838625 4.333631 6.213478 6.513499 1.499538 2.556105 3.812583 2.514627 0.000000 5.210504 6.655685 2.428037 4.403507 5.270943 6.600028 7.166324 2.606323 2.998601 5.063008 3.900919 1.526421 0.000000 2.120176 2.717778 7.367902 2.794400 3.025989 1.107180 2.181166 5.035430 3.984530 4.302753 5.148084 6.379026 6.804274 0.000000 2.067238 3.437134 8.129746 3.306784 3.818256 1.101453 2.189756 5.734605 4.476036 5.229145 6.031831 7.030672 7.246350 1.807695 0.000000 2.711685 2.117668 7.496885 3.044321 2.811464 2.180994 1.106579 5.193126 4.324035 4.019011 5.056523 6.607690 7.206898 3.101625 2.534816 0.000000 3.435504 2.068258 8.364763 3.819616 3.302904 2.192749 1.101377 6.043491 5.223634 4.478441 5.719260 7.528756 8.221164 2.536435 2.582389 1.808266 0.000000 2.595938 4.623711 4.073933 2.146776 3.428406 4.029019 4.784915 2.200812 1.094091 3.924536 3.457798 2.815484 2.655200 4.342006 4.600691 4.871518 5.834252 0.000000 4.638739 2.605300 4.912026 3.436630 2.158817 4.791430 4.050769 3.459206 3.924828 1.094260 2.186586 4.699916 6.043768 4.859208 5.845472 4.382348 4.610948 5.018119 0.000000 5.331450 4.595984 2.472977 3.916991 3.439285 6.092043 5.829755 2.166570 3.432183 2.182140 1.094141 2.680198 4.198951 6.173459 7.113419 6.026999 6.651139 4.352644 2.547008 0.000000 4.947978 6.619836 3.160887 4.303181 5.291407 6.402379 6.957248 2.904360 2.969006 5.262521 4.241151 2.183918 1.106055 6.772310 6.936076 6.846748 8.045047 2.447246 6.277351 4.670539 0.000000 4.939097 6.642042 3.158203 4.304453 5.304754 6.292800 7.062358 2.907391 2.965752 5.273502 4.246862 2.183602 1.106165 6.371900 6.896680 7.226533 8.079299 2.425290 6.292678 4.675767 1.782676 0.000000 6.310373 7.678353 2.526235 5.483454 6.279926 7.697880 8.244019 3.513801 4.079589 5.933888 4.666233 2.152585 1.100245 7.879520 8.342971 8.270515 9.296951 3.746502 6.849584 4.747318 1.797751 1.797295 0.000000 1.9765861 0.4627901 0.3803713 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4510 LenP2D= 15734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.67D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.719816045595 -611.710536862637 0.009279182958 -611.861870016446 -0.151333153809 -611.900717791619 -0.038847775173 -611.932657266577 -0.031939474958 -611.934854024579 -0.002196758002 -611.935090998221 -0.000236973643 -611.935128862615 -0.000037864394 -611.935132824188 -0.000003961572 -611.934946633959 0.000186190229 -611.934946602813 0.000000031146 -611.934946806639 -0.000000203826 -611.934946884773 -0.000000078134 -611.934946899629 -0.000000014856 -611.934946900827 -0.000000001199 -611.934946900870 -0.000000000042 -611.934946900887 -0.000000000017 -611.934946900882 0.000000000005 -611.934946901 18 6.100080053045e+02 -2.973839208361e+03 9.798041970204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05085568e+00 -8.90742043e-01 -3.40415740e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000372302 -0.027270150 -0.006625030 -0.011548484 0.022276209 0.005895717 0.021128250 0.026208120 0.001159499 0.022123883 -0.004537861 -0.002814012 0.009237878 0.014206223 0.003053083 -0.020829854 -0.005556343 0.003010215 -0.021577678 -0.008059073 -0.003406419 0.001209106 -0.009818918 -0.000937614 -0.007666323 -0.004739708 0.000150305 0.011005655 0.007585785 0.000385592 -0.007071890 0.021178494 0.001503092 0.014250590 -0.019787273 -0.001279078 0.002182010 0.004762067 0.000050119 -0.002742401 0.004281629 0.007156607 -0.001845967 -0.004929291 -0.001844955 0.000344602 -0.004754626 -0.006946005 -0.004261702 0.003184838 0.001781875 0.000627421 -0.004467094 0.000081807 -0.005394926 0.003357784 -0.000059056 0.006936255 -0.000427829 0.000025865 -0.004879401 -0.007270581 -0.003779292 -0.004804623 -0.007560112 0.003319242 0.003949902 0.002137708 0.000118443 0.027270150 0.009647754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.947360672875 -611.947457538685 -0.000096865810 -611.947457805310 -0.000000266625 -611.947458321017 -0.000000515707 -611.947319925700 0.000138395317 -611.947320023842 -0.000000098142 -611.947320005419 0.000000018424 -611.947320118882 -0.000000113463 -611.947320126995 -0.000000008113 -611.947320127395 -0.000000000401 -611.947320127477 -0.000000000081 -611.947320127490 -0.000000000013 -611.947320127485 0.000000000005 -611.947320127 13 6.090670501155e+02 -2.943320975179e+03 9.652181991101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813231 -18.808870 -18.745531 -9.984962 -9.981078 -9.979514 -9.978847 -9.977422 -9.921335 -9.920169 -9.917116 -9.911919 -9.895680 -1.004497 -0.970311 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1.070028 1.077735 1.102013 1.103294 1.125499 1.137049 1.166875 1.207639 1.233753 1.294429 1.356319 1.435411 1.661795 1.752378 1.755813 22.273901 22.458999 22.491964 22.549323 22.567402 22.589352 22.613996 22.655020 22.711523 22.772700 41.534078 41.538880 41.552158 29.116345 29.116515 29.117320 15.956965 15.955416 15.958174 15.957990 15.954953 15.952892 15.954146 15.954137 15.954625 15.954684 2.370615 2.676607 2.617483 1.568972 1.665835 1.642906 1.735942 1.661053 1.691137 1.587788 1.555452 1.570180 1.548658 1.311604 1.565447 1.366043 1.475919 1.512136 1.363974 1.288832 1.043114 1.284638 1.427792 1.700817 2.371942 1.432165 1.733271 1.508618 1.726186 1.705603 2.087992 1.549203 1.937159 2.344281 1.858009 1.507623 2.058405 2.077771 1.968750 1.471363 1.266071 1.284711 1.419905 1.854262 1.381415 1.586518 1.247297 1.378438 1.515681 1.671298 1.111214 1.667195 1.662523 1.256956 2.105811 1.270974 1.124256 1.272068 1.283127 1.661172 1.444148 1.544176 1.598794 1.722569 1.896205 1.799436 1.860460 1.670897 1.693586 1.436121 1.426873 2.351183 1.732228 1.848460 2.081338 1.942835 1.959785 2.102590 1.978974 1.711989 2.073965 2.735586 1.557930 1.937251 1.832850 2.427079 2.417413 2.939297 2.468736 2.655268 2.227823 2.392644 2.165024 2.627950 2.658315 2.789063 2.705899 2.478047 2.850310 2.735731 2.780008 2.964402 2.845484 2.832012 2.935070 2.928994 2.774148 2.908172 2.578775 2.817271 2.547685 2.994396 2.767561 2.855217 2.820866 2.839215 2.668004 2.587082 2.787744 2.724492 2.914724 5.133245 5.439958 5.447524 57.408357 57.409774 57.414030 57.391468 57.397960 57.403645 57.392942 57.385880 57.400194 57.383053 105.843602 105.841001 105.843587 6.090670501155D+02 PT706.500S Fri Jun 9 10:12:39 2017 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 O O O C C C C C C C C C C H H H H H H H H H H -0.233368 -0.216763 -0.221904 0.247550 0.200249 -0.341682 -0.342457 0.391393 -0.517329 -0.358785 -0.392093 0.088169 -0.800470 0.235134 0.234316 0.236162 0.235493 0.274176 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81323 -18.80887 -18.74553 -9.98496 -9.98108 -9.97951 -9.97885 -9.97742 -9.92134 -9.92017 -9.91712 -9.91192 -9.89568 -1.00450 -0.97031 -0.93973 -0.79402 -0.72762 -0.70283 -0.67697 -0.65836 -0.61778 -0.57638 -0.54405 -0.50933 -0.48959 -0.46962 -0.45675 -0.42682 -0.41407 -0.40740 -0.40076 -0.39900 -0.39341 -0.37066 -0.36178 -0.35416 -0.34396 -0.33104 -0.32418 -0.31691 -0.30257 -0.27865 -0.27685 -0.22338 -0.19967 -0.19594 -0.08786 -0.04352 -0.00253 0.00818 0.06296 0.07075 0.08708 0.09330 0.10454 0.11019 0.13083 0.13948 0.14107 0.14611 0.15477 0.15673 0.17459 0.18144 0.18633 0.19108 0.20517 0.22448 0.23839 0.24573 0.24882 0.25467 0.26324 0.27016 0.28585 0.28631 0.29436 0.30130 0.32532 0.33053 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85931 0.94868 0.91155 0.97938 1.13446 1.30215 0.17915 0.36386 0.45524 1.13238 0.85930 0.94957 0.90993 0.97639 1.14634 1.29333 0.18120 0.35095 0.45137 1.13255 0.85915 0.97647 0.86618 1.21376 1.19456 0.95428 0.34356 0.32924 0.35997 1.17436 0.81396 0.76606 0.28301 0.88259 0.82749 0.85238 -0.07669 -0.00169 0.22176 1.17439 0.81397 0.77048 0.29348 0.78187 0.93399 0.83437 -0.04755 0.01754 0.21618 1.17439 0.81418 0.74742 0.61423 0.73627 0.91871 0.94146 0.08001 0.12926 0.16245 1.17439 0.81417 0.74809 0.61405 0.86151 0.79005 0.94365 0.13808 0.06977 0.16161 1.17436 0.81393 0.75182 0.46424 0.89785 0.91362 0.79658 -0.12436 -0.27152 0.23625 1.17432 0.81393 0.74510 0.61732 0.90612 0.95116 0.77411 0.10116 0.17000 0.24625 1.17434 0.81407 0.74795 0.56908 0.91628 0.93340 0.78189 0.02204 0.15105 0.24674 1.17439 0.81404 0.75318 0.56099 0.93475 0.93292 0.74093 0.13276 0.10443 0.21930 1.17466 0.81385 0.79294 0.34527 0.89604 0.89219 0.66141 0.06810 0.06643 0.18027 1.17420 0.81427 0.72614 0.71788 0.93995 0.87836 0.91903 0.25667 0.16036 0.20175 0.51064 0.25556 0.51207 0.25638 0.51060 0.25360 0.51208 0.25572 0.51189 0.22537 0.51046 0.23474 0.50888 0.20961 0.50503 0.25659 0.50510 0.25765 0.50603 0.23314 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 O O O C C C C C C C C C C H H H H H H H H H H -0.266160 -0.250750 -0.229723 0.256773 0.211277 -0.318365 -0.315386 0.347236 -0.499476 -0.356855 -0.367687 0.108848 -0.788593 0.233795 0.231545 0.235797 0.232206 0.262733 0.254802 0.281513 0.238385 0.237253 0.260832 0.00000 -2.01075989e+00 -9.52861271e-01 -2.92279073e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1108 -2.4219 -0.0743 5.6561 -73.2372 -74.6338 -76.1114 -4.2459 -0.1499 -0.6874 1.4236 0.0270 -1.4506 -4.2459 -0.1499 -0.6874 -133.3797 19.2929 0.1466 9.9396 -50.1525 -3.1781 -3.6552 -0.3501 1.6938 2.6192 -2771.3658 -690.7863 -106.3374 -47.4804 -0.8601 20.3587 2.0442 -1.5175 -1.0240 -585.8408 -471.4673 -143.5160 -6.0219 -2.8465 5.0751 0 -611.9473201 3.186E-9 8.652E-5 1.0584028,0.020086,-1.0784888,-3.1567064,-0.1114589,-0.5110958 C01 [X(C10H10O3)] -2.0107599 -0.9528613 -0.0292279 @ 0.000069213 0.000035363 -0.000124874 0.000237692 0.000022444 -0.000059242 0.000044517 -0.000009628 0.000009922 -0.000161348 -0.000087235 0.000048264 -0.000364262 -0.000030345 0.000010225 0.000063214 0.000041457 -0.000118005 0.000033972 -0.000048942 0.000166387 0.000070400 -0.000067361 -0.000014683 0.000181447 0.000031095 0.000036216 0.000069165 0.000074987 0.000018778 0.000060838 -0.000015161 0.000004611 -0.000114919 0.000136974 -0.000001144 -0.000160136 -0.000226462 0.000005657 -0.000030052 0.000007061 0.000051944 -0.000040652 -0.000013038 0.000074476 -0.000032112 0.000015157 -0.000048084 -0.000044525 0.000006494 -0.000056062 -0.000028073 -0.000016292 -0.000008718 0.000036944 0.000023267 0.000004751 -0.000061352 0.000062746 0.000003009 0.000044709 0.000027146 -0.000024246 0.000047073 0.000018660 0.000019360 0.000078248 0.000011614 0.000001458 168.10519999999997 AuxInfo=1/0/N:13,11,10,7,6,9,12,8,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OOO1C3C3CCC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s4s8;s5;s8s10;s3s8;s12;s6;s6;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000076143 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,10,7,6,9,12,8,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OOO1C3C3CCC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s4s8;s5;s8s10;s3s8;s12;s6;s6;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15110.inp" -scrdir="/scratch/" chk=000076143-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 000076143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000380 0.000088 0.014332 0.004095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.0883986164 150 352 150 47 47 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 23 23 23 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,10,7,6,9,12,8,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OOO1C3C3CCC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s4s8;s5;s8s10;s3s8;s12;s6;s6;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926987 0.000000 6.097703 6.445211 0.000000 1.415385 2.480687 4.857784 0.000000 2.484050 1.408178 5.076736 1.424431 0.000000 1.479267 2.469599 7.248996 2.413423 2.775344 0.000000 2.466104 1.482156 7.394436 2.781444 2.417497 1.530959 0.000000 3.726173 4.242193 2.407940 2.450102 2.834777 4.846996 5.044035 0.000000 2.417203 3.752628 3.698645 1.405008 2.450431 3.697700 4.177040 1.418815 0.000000 3.763887 2.416284 4.236325 2.455578 1.412840 4.176113 3.711648 2.456991 2.830940 0.000000 4.238049 3.706296 2.833269 2.823215 2.438313 5.023044 4.842785 1.424798 2.451889 1.403287 0.000000 4.972993 5.740322 1.268070 3.838625 4.333631 6.213478 6.513500 1.499539 2.556105 3.812583 2.514628 0.000000 5.210504 6.655685 2.428037 4.403506 5.270942 6.600028 7.166324 2.606323 2.998601 5.063008 3.900920 1.526420 0.000000 2.120176 2.717778 7.367901 2.794400 3.025989 1.107180 2.181166 5.035430 3.984529 4.302754 5.148084 6.379025 6.804273 0.000000 2.067238 3.437133 8.129745 3.306784 3.818255 1.101452 2.189756 5.734605 4.476036 5.229145 6.031830 7.030672 7.246349 1.807695 0.000000 2.711686 2.117668 7.496885 3.044321 2.811464 2.180994 1.106579 5.193126 4.324036 4.019011 5.056523 6.607690 7.206897 3.101625 2.534815 0.000000 3.435504 2.068257 8.364762 3.819615 3.302903 2.192749 1.101376 6.043490 5.223633 4.478440 5.719259 7.528755 8.221163 2.536435 2.582389 1.808266 0.000000 2.595937 4.623712 4.073933 2.146776 3.428406 4.029019 4.784916 2.200813 1.094092 3.924536 3.457799 2.815484 2.655200 4.342006 4.600691 4.871518 5.834251 0.000000 4.638738 2.605300 4.912025 3.436630 2.158817 4.791430 4.050769 3.459205 3.924827 1.094260 2.186585 4.699915 6.043767 4.859208 5.845471 4.382348 4.610947 5.018119 0.000000 5.331449 4.595984 2.472976 3.916991 3.439285 6.092043 5.829755 2.166570 3.432182 2.182139 1.094141 2.680198 4.198951 6.173459 7.113419 6.026999 6.651139 4.352644 2.547008 0.000000 4.947978 6.619836 3.160887 4.303181 5.291406 6.402379 6.957248 2.904360 2.969006 5.262521 4.241152 2.183918 1.106055 6.772310 6.936076 6.846748 8.045047 2.447246 6.277350 4.670539 0.000000 4.939097 6.642042 3.158203 4.304453 5.304754 6.292800 7.062359 2.907391 2.965752 5.273502 4.246863 2.183602 1.106165 6.371900 6.896680 7.226533 8.079299 2.425290 6.292677 4.675767 1.782676 0.000000 6.310372 7.678354 2.526235 5.483454 6.279926 7.697880 8.244019 3.513802 4.079589 5.933888 4.666233 2.152585 1.100246 7.879520 8.342971 8.270515 9.296950 3.746502 6.849583 4.747318 1.797751 1.797294 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,10,7,6,9,12,8,5,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23OOO1C3C3CCC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s6;;s4s8;s5;s8s10;s3s8;s12;s6;s6;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9765857 0.4627902 0.3803713 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= 4851 NPrTT= 25056 LenC2= 4510 LenP2D= 15734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.67D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.741119811645 -611.706316720411 0.034803091234 -611.877038967182 -0.170722246772 -611.907467168624 -0.030428201442 -611.944245743023 -0.036778574399 -611.947098288337 -0.002852545313 -611.947401718017 -0.000303429680 -611.947445612946 -0.000043894929 -611.947451922665 -0.000006309719 -611.947314997887 0.000136924778 -611.947314884320 0.000000113567 -611.947315160141 -0.000000275822 -611.947315216767 -0.000000056626 -611.947315234522 -0.000000017755 -611.947315235885 -0.000000001363 -611.947315235932 -0.000000000047 -611.947315235967 -0.000000000034 -611.947315235956 0.000000000010 -611.947315236 18 6.090670837053e+02 -2.943321036938e+03 9.652182393801e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.96D+02 1.50D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.99D+02 2.24D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 8.57D-01 9.93D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 8.16D-04 2.91D-03. 49 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 8.89D-08 2.06D-05. 7 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 6.50D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.73D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.514 -2.982 115.870 0.458 -1.120 60.949 359.024 -15.324 242.848 1.185 -6.527 94.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.700S Fri Jun 9 10:16:12 2017 -18.81323 -18.80887 -18.74553 -9.98496 -9.98108 -9.97951 -9.97885 -9.97742 -9.92133 -9.92017 -9.91711 -9.91192 -9.89568 -1.00450 -0.97031 -0.93973 -0.79401 -0.72762 -0.70283 -0.67697 -0.65836 -0.61778 -0.57638 -0.54405 -0.50933 -0.48958 -0.46962 -0.45675 -0.42682 -0.41407 -0.40740 -0.40076 -0.39900 -0.39340 -0.37066 -0.36178 -0.35415 -0.34396 -0.33104 -0.32418 -0.31691 -0.30257 -0.27865 -0.27685 -0.22338 -0.19967 -0.19594 -0.08786 -0.04352 -0.00253 0.00818 0.06297 0.07075 0.08708 0.09331 0.10454 0.11020 0.13083 0.13948 0.14107 0.14611 0.15477 0.15673 0.17459 0.18144 0.18633 0.19108 0.20518 0.22448 0.23839 0.24573 0.24882 0.25468 0.26324 0.27016 0.28585 0.28631 0.29436 0.30130 0.32532 0.33053 0.33694 0.34087 0.34167 0.35839 0.37368 0.38049 0.39316 0.41104 0.41327 0.42948 0.43344 0.43623 0.44621 0.46013 0.48068 0.49660 0.51075 0.53423 0.57755 0.59909 0.62400 0.64076 0.65602 0.67645 0.74009 0.75264 0.76638 0.81467 0.82201 0.83112 0.84868 0.87105 0.87682 0.89492 0.90439 0.94176 0.96939 0.98520 1.02193 1.04544 1.06195 1.07003 1.07774 1.10201 1.10330 1.12550 1.13705 1.16688 1.20764 1.23375 1.29443 1.35632 1.43541 1.66179 1.75238 1.75582 22.27390 22.45900 22.49196 22.54932 22.56740 22.58935 22.61400 22.65502 22.71152 22.77270 41.53408 41.53888 41.55216 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 O O O C C C C C C C C C C H H H H H H H H H H -0.266161 -0.250753 -0.229723 0.256777 0.211286 -0.318359 -0.315395 0.347222 -0.499481 -0.356853 -0.367677 0.108853 -0.788592 0.233794 0.231545 0.235798 0.232207 0.262733 0.254801 0.281510 0.238385 0.237253 0.260831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.266161 -0.250753 -0.229723 0.256777 0.211286 0.146980 0.152609 0.347222 -0.236748 -0.102052 -0.086167 0.108853 -0.052123 0.00000 2.00377982e+00 -9.67479190e-01 2.77777804e-02 1.85513647e+02 -2.98165038e+00 1.15870052e+02 4.58475796e-01 -1.11961241e+00 6.09485608e+01 -7.7381 -0.0011 -0.0010 -0.0009 2.1412 8.6581 59.3015 77.6332 130.6418 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 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 59.2843 77.6246 130.6379 141.5539 159.4693 187.5481 301.2007 319.3175 328.4610 351.0633 443.4290 449.5978 463.6369 499.5642 520.8745 567.2615 615.6231 638.8850 685.2325 722.6498 731.0105 841.2143 845.1098 869.0834 889.7888 913.1503 946.9300 980.4305 1017.4440 1025.2844 1031.2708 1065.3996 1087.3400 1106.1095 1158.0553 1202.7641 1220.7257 1249.5209 1261.1829 1291.0691 1350.8808 1354.6965 1368.8827 1389.6743 1421.4432 1447.5124 1456.4532 1459.9511 1463.1119 1488.7439 1562.0791 1599.3738 1617.5441 2984.4285 3001.3210 3011.6896 3068.1748 3103.0986 3106.5342 3125.5646 3155.1527 3164.0303 3174.4251 4.5957 4.0633 4.5088 1.0295 4.4701 3.8126 3.2755 3.9618 4.6058 5.3611 3.9264 3.1346 5.7442 4.3242 3.6459 5.5128 3.1064 3.2270 3.7637 5.6265 3.6831 1.7577 2.8231 3.1547 1.4807 3.0608 2.0475 1.3264 3.1126 1.8282 3.5536 2.0055 1.9620 2.2942 1.7163 1.1396 2.1272 1.2595 1.5749 3.4343 1.3819 1.3437 1.2896 4.6420 4.6122 1.0995 1.1107 1.1334 1.0494 3.0515 7.4469 8.2338 7.1485 1.0376 1.0672 1.0612 1.0969 1.0992 1.1046 1.0991 1.0879 1.0912 1.0971 0.0095 0.0144 0.0453 0.0122 0.0670 0.0790 0.1751 0.2380 0.2928 0.3893 0.4549 0.3733 0.7275 0.6358 0.5828 1.0452 0.6936 0.7761 1.0412 1.7312 1.1596 0.7328 1.1880 1.4039 0.6907 1.5037 1.0817 0.7512 1.8984 1.1323 2.2267 1.3412 1.3667 1.6538 1.3561 0.9713 1.8676 1.1586 1.4759 3.3727 1.4858 1.4529 1.4237 5.2818 5.4905 1.3573 1.3882 1.4234 1.3236 3.9848 10.7061 12.4095 11.0199 5.4450 5.6639 5.6713 6.0839 6.2361 6.2809 6.3260 6.3808 6.4362 6.5138 3.5835 3.5280 11.0206 0.7631 2.4249 0.3724 4.2685 3.4731 6.2301 7.0081 5.1695 2.8512 2.2446 0.9476 0.7955 20.9020 6.4749 7.9641 4.5850 6.9258 2.4191 33.9002 22.8025 47.6426 30.9270 7.4423 36.7754 0.6573 8.7164 1.2555 62.9972 9.2581 0.3204 56.6092 7.1507 10.7965 43.6282 5.2014 153.8744 472.3289 4.8245 3.8945 67.6639 17.5678 5.4710 37.4653 1.0123 15.4545 20.4142 63.3537 242.5261 48.8625 32.5562 3.9129 53.2640 47.2655 13.2798 30.7810 17.5537 17.1290 0.6256 2.6132 5.1368 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.02 0.34 0.00 0.00 0.01 0.00 0.00 -0.07 0.01 -0.03 0.12 -0.01 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 -0.02 -0.31 0.05 -0.14 0.11 0.00 -0.01 0.22 -0.04 0.13 0.03 0.00 0.01 0.01 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 -0.07 -0.01 -0.24 -0.43 0.01 0.19 -0.45 0.00 -0.02 -0.32 0.01 0.01 0.19 0.00 0.01 -0.06 0.00 -0.01 -0.13 0.00 0.00 0.16 0.00 0.00 0.08 -0.07 -0.01 -0.12 0.08 0.01 -0.24 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 -0.05 -0.01 -0.01 -0.16 -0.31 -0.05 -0.13 -0.02 0.00 -0.22 0.33 0.04 -0.23 0.02 0.01 -0.48 0.00 0.00 0.19 0.00 0.00 0.04 0.00 0.00 0.06 -0.10 -0.05 -0.15 0.09 0.04 -0.15 -0.01 -0.01 -0.28 0.03 0.01 0.10 -0.01 0.02 0.30 0.01 0.02 0.13 0.00 -0.01 0.05 0.00 -0.01 0.07 -0.07 0.08 -0.17 0.06 -0.03 -0.05 0.00 -0.02 -0.13 0.00 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