Gaussian 09 GINC-KIMIK2065 CBGUSER 000180608 EM64L-G09RevD.01 20-Sep-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 252.13549999999987 0 1 AuxInfo=1/0/N:16,18,19,15,17,14,11,13,7,12,9,8,10,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOOOO1O1C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s8;s9;s4s10s11;s5s7;s1;s13s14;s14;s6s11;s2;s3;s15;s16;s16;s16;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13600.inp" -scrdir="/scratch/" chk=000180608.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 000180608 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 11 11 13 14 14 15 16 16 16 17 18 18 18 19 19 19 8 14 9 18 10 19 12 25 13 17 8 9 13 10 11 12 12 17 15 15 16 20 21 22 23 24 26 27 28 29 30 31 1.3803 1.3982 1.3484 1.4548 1.3814 1.4566 1.3276 1.0801 1.218 1.2346 1.4231 1.4132 1.4764 1.3996 1.429 1.4218 1.4229 1.4536 1.471 1.3404 1.4778 1.0908 1.1063 1.1025 1.1028 1.0997 1.0968 1.0922 1.1015 1.0911 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 9 10 12 8 8 9 1 1 7 2 2 7 3 3 8 9 9 12 4 4 10 5 5 7 1 1 15 13 13 14 14 14 14 21 21 22 6 6 11 2 2 2 26 26 27 3 3 3 29 29 30 1 2 3 4 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 18 19 25 9 13 13 7 10 10 7 11 11 8 12 12 12 17 17 10 11 11 7 15 15 15 16 16 14 20 20 21 22 23 22 23 23 11 24 24 26 27 28 27 28 28 29 30 31 30 31 31 118.8272 123.7556 113.5668 112.0757 116.1548 117.2686 126.4184 123.069 112.8996 124.0282 129.5482 108.8808 121.5551 118.7154 122.6444 118.376 119.5198 121.5491 118.9244 117.9567 122.2559 119.7863 124.3384 120.5638 115.0709 121.75 107.9344 130.3083 122.4136 115.2878 122.277 111.9432 111.6119 111.4898 107.1312 106.9631 107.4257 120.8722 120.4351 118.6922 101.0559 111.1317 108.8104 112.0702 112.1065 111.2129 110.3773 101.5779 109.7086 111.6147 111.8715 111.2272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 14 14 8 8 18 18 9 9 9 19 19 10 10 10 25 25 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 2 2 7 7 3 3 8 8 9 9 17 17 9 9 12 12 5 5 7 7 1 1 16 16 1 1 1 15 15 15 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 8 8 14 14 9 9 18 18 18 10 10 19 19 19 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 16 7 10 15 16 7 11 26 27 28 8 12 29 30 31 10 11 1 10 1 10 2 11 2 11 5 15 5 15 3 12 3 12 12 17 12 17 4 11 4 11 4 10 4 10 6 24 6 24 14 20 14 20 13 20 13 20 21 22 23 21 22 23 -0.2128 179.1601 5.507 -175.3814 8.8361 -169.7064 162.1433 43.0673 -79.716 115.8229 -70.1821 -60.6547 -179.1582 63.0686 -178.6207 1.7645 174.1838 -5.1192 -10.0909 170.6061 -169.621 8.7605 15.1017 -166.5168 -163.5445 14.5709 11.6862 -170.1983 -6.4629 179.2831 172.903 -1.3509 172.6162 -6.4354 -6.0649 174.8835 10.7112 -169.6641 -175.2744 4.3502 178.8188 -0.7892 -2.1046 178.2874 -179.4667 0.2632 1.4762 -178.7939 167.9674 -10.3765 -10.2254 171.4307 0.1225 178.3514 -178.7691 -0.5401 0.7318 -119.3467 120.5108 179.7411 59.6627 -60.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8616 LenP2D= 28396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00371 0.00638 0.00889 0.00964 0.01459 0.01479 0.01669 0.01688 0.01792 0.01925 0.01989 0.02001 0.02082 0.02159 0.02285 0.02390 0.02754 0.03706 0.04467 0.05916 0.07232 0.07496 0.09945 0.10079 0.10662 0.10715 0.12775 0.14312 0.15515 0.15694 0.15948 0.15978 0.16009 0.16051 0.16114 0.16190 0.16295 0.16434 0.19531 0.20854 0.22568 0.23990 0.24352 0.24662 0.24818 0.24894 0.24982 0.25041 0.25209 0.25928 0.28648 0.31906 0.32173 0.32985 0.33368 0.33451 0.33628 0.33761 0.33964 0.34123 0.34194 0.34599 0.34658 0.34699 0.34739 0.35018 0.35648 0.36039 0.37342 0.38771 0.39687 0.40731 0.41490 0.42477 0.44171 0.44742 0.46324 0.47778 0.52027 0.54079 0.55336 0.68640 0.79474 0.82935 0.91178 1.05116 RFO step: Lambda=-5.22862518D-07. 1 2 3 0.00171119 0.00000348 0.00000000 0.00000265 0.00000054 0.00000054 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 R26 R27 R28 R29 R30 R31 R32 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D56 D57 D58 D59 D60 D61 D62 2.64920 2.64976 2.61859 2.80303 2.63437 2.80423 2.58910 1.98884 2.41595 2.44262 2.72440 2.70244 2.81968 2.67938 2.70942 2.68096 2.72973 2.74595 2.77442 2.58497 2.83145 2.06379 2.08840 2.08795 2.08031 2.08355 2.08060 2.08905 2.07761 2.09104 2.07862 2.08083 2.09936 2.12557 2.05067 1.86612 2.03356 2.05751 2.18551 2.12221 1.98403 2.17689 2.20081 1.98327 2.09888 2.06122 2.17081 2.04878 2.10691 2.11186 2.06358 2.08555 2.09860 2.09825 2.16796 2.09799 2.01661 2.10925 1.94002 2.23374 2.14490 2.04129 2.09634 1.92792 1.93142 1.92938 1.87013 1.90113 1.90257 2.13389 2.08722 2.06207 1.82047 1.92338 1.90760 1.92603 1.95750 1.92621 1.92245 1.82261 1.93305 1.92013 1.92606 1.93725 0.04134 -3.08980 0.05241 -3.10737 0.78746 -2.37737 2.66058 0.59334 -1.52630 2.29949 -0.91828 -1.03657 -3.09762 1.09906 -3.10172 -0.00264 3.08999 -0.06325 -0.16832 2.96163 -3.08417 0.08206 0.18375 -2.93320 -2.90676 0.19691 0.10692 -3.07259 -0.08074 3.13165 3.07168 0.00089 3.12032 0.02329 -0.04300 -3.14004 0.07570 -3.02339 -3.14157 0.04252 -3.12119 -0.02241 -0.02295 3.07582 3.13386 -0.00978 0.03575 -3.10789 2.99076 -0.11164 -0.11455 3.06624 -0.01073 3.09048 -3.13080 -0.02959 1.04373 -1.02441 -3.13400 -2.11767 2.09738 -0.01221 -0.00003 -0.00001 -0.00009 -0.00012 0.00002 -0.00002 0.00010 -0.00024 0.00001 -0.00013 -0.00006 0.00000 -0.00004 0.00003 -0.00005 0.00002 -0.00009 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00007 0.00015 -0.00012 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00010 0.00016 -0.00005 -0.00002 0.00002 0.00001 0.00007 -0.00013 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00004 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00008 0.00006 -0.00014 -0.00021 -0.00004 -0.00007 0.00015 -0.00020 0.00003 -0.00006 -0.00008 0.00003 -0.00008 0.00006 -0.00004 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00024 0.00003 0.00006 -0.00003 -0.00005 0.00002 0.00001 -0.00003 -0.00005 0.00007 -0.00003 -0.00019 0.00026 -0.00007 -0.00004 -0.00001 0.00005 0.00000 -0.00010 0.00010 -0.00003 0.00003 -0.00001 -0.00005 -0.00004 0.00007 -0.00001 0.00000 0.00000 -0.00039 0.00048 -0.00007 0.00006 -0.00021 0.00013 0.00003 0.00003 -0.00006 0.00008 0.00004 0.00005 -0.00005 -0.00005 -0.00006 0.00001 -0.00002 0.00007 -0.00002 -0.00010 0.00006 -0.00001 -0.00008 0.00064 0.00011 -0.00079 -0.00078 -0.00058 -0.00059 -0.00057 0.00146 0.00140 0.00018 0.00021 0.00012 -0.00020 -0.00027 -0.00031 -0.00023 -0.00052 -0.00044 0.00012 0.00011 0.00036 0.00034 0.00046 0.00044 0.00023 0.00021 0.00030 0.00033 0.00023 0.00026 -0.00005 0.00002 -0.00004 0.00003 -0.00018 -0.00011 -0.00024 -0.00017 0.00014 0.00007 0.00007 0.00000 -0.00004 -0.00025 0.00003 -0.00018 0.00015 0.00037 0.00016 0.00038 -0.00072 -0.00094 -0.00009 -0.00031 0.00415 0.00402 0.00359 0.00357 0.00344 0.00301 -0.00009 0.00003 -0.00019 -0.00040 -0.00005 -0.00016 0.00027 -0.00065 -0.00002 -0.00014 -0.00016 -0.00005 -0.00011 0.00012 -0.00012 -0.00001 -0.00011 0.00010 -0.00014 -0.00002 0.00005 0.00003 0.00002 -0.00002 -0.00004 0.00001 -0.00004 0.00009 0.00002 0.00000 0.00000 -0.00007 -0.00004 0.00041 0.00056 -0.00026 0.00001 -0.00002 -0.00004 0.00006 -0.00005 -0.00002 -0.00003 -0.00005 0.00007 -0.00045 0.00061 -0.00013 -0.00012 -0.00010 0.00022 0.00005 -0.00022 0.00015 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00005 -0.00030 0.00003 -0.00003 0.00045 -0.00019 0.00011 0.00003 -0.00014 -0.00008 0.00015 0.00006 -0.00003 0.00036 -0.00043 0.00003 -0.00013 0.00016 -0.00003 -0.00016 0.00014 0.00046 0.00106 -0.00066 -0.00052 -0.00043 -0.00079 -0.00176 -0.00175 -0.00135 0.00165 0.00224 0.00082 0.00091 0.00074 0.00020 -0.00041 0.00013 -0.00053 -0.00030 -0.00097 0.00014 0.00052 0.00061 0.00099 0.00037 0.00032 -0.00010 -0.00016 0.00027 -0.00031 0.00089 0.00031 0.00002 -0.00002 -0.00032 -0.00035 -0.00125 -0.00063 -0.00068 -0.00007 0.00069 0.00008 0.00072 0.00010 -0.00006 -0.00032 -0.00009 -0.00034 -0.00059 -0.00079 -0.00054 -0.00074 0.00072 0.00093 0.00055 0.00076 -0.00171 -0.00151 -0.00109 -0.00156 -0.00136 -0.00094 -0.00018 0.00009 -0.00033 -0.00061 -0.00009 -0.00023 0.00042 -0.00085 0.00001 -0.00020 -0.00024 -0.00003 -0.00018 0.00018 -0.00017 -0.00002 -0.00016 0.00013 -0.00014 -0.00004 0.00006 0.00004 0.00001 -0.00004 -0.00004 0.00002 -0.00007 0.00014 0.00006 0.00001 -0.00001 -0.00009 -0.00006 0.00049 0.00080 -0.00023 0.00007 -0.00005 -0.00009 0.00008 -0.00004 -0.00005 -0.00007 0.00002 0.00005 -0.00064 0.00087 -0.00019 -0.00016 -0.00011 0.00027 0.00005 -0.00032 0.00025 -0.00001 0.00003 -0.00003 -0.00009 -0.00002 0.00011 0.00003 -0.00002 -0.00001 -0.00034 0.00017 -0.00004 0.00003 0.00024 -0.00006 0.00014 0.00006 -0.00020 0.00000 0.00019 0.00011 -0.00007 0.00031 -0.00049 0.00004 -0.00015 0.00023 -0.00005 -0.00025 0.00020 0.00045 0.00098 -0.00002 -0.00041 -0.00122 -0.00157 -0.00234 -0.00234 -0.00192 0.00311 0.00364 0.00100 0.00113 0.00086 0.00000 -0.00067 -0.00018 -0.00076 -0.00083 -0.00141 0.00026 0.00063 0.00097 0.00134 0.00083 0.00076 0.00013 0.00005 0.00057 0.00003 0.00112 0.00057 -0.00003 0.00000 -0.00036 -0.00032 -0.00144 -0.00075 -0.00092 -0.00024 0.00083 0.00015 0.00079 0.00010 -0.00010 -0.00056 -0.00006 -0.00052 -0.00045 -0.00043 -0.00038 -0.00036 0.00000 -0.00002 0.00047 0.00045 0.00244 0.00251 0.00249 0.00201 0.00208 0.00207 2.64902 2.64985 2.61827 2.80242 2.63427 2.80400 2.58952 1.98799 2.41596 2.44242 2.72416 2.70241 2.81950 2.67957 2.70926 2.68094 2.72957 2.74607 2.77428 2.58493 2.83152 2.06383 2.08842 2.08791 2.08027 2.08357 2.08053 2.08918 2.07767 2.09105 2.07861 2.08074 2.09930 2.12606 2.05147 1.86588 2.03362 2.05746 2.18542 2.12229 1.98400 2.17684 2.20074 1.98328 2.09893 2.06058 2.17168 2.04858 2.10674 2.11176 2.06385 2.08560 2.09827 2.09850 2.16795 2.09803 2.01658 2.10916 1.94000 2.23385 2.14492 2.04127 2.09633 1.92758 1.93159 1.92934 1.87016 1.90137 1.90251 2.13403 2.08728 2.06187 1.82047 1.92357 1.90771 1.92596 1.95781 1.92572 1.92249 1.82247 1.93328 1.92007 1.92580 1.93745 0.04179 -3.08883 0.05239 -3.10778 0.78624 -2.37894 2.65824 0.59099 -1.52822 2.30260 -0.91464 -1.03557 -3.09649 1.09991 -3.10172 -0.00331 3.08981 -0.06401 -0.16915 2.96021 -3.08391 0.08270 0.18472 -2.93186 -2.90594 0.19767 0.10705 -3.07254 -0.08017 3.13167 3.07280 0.00146 3.12029 0.02330 -0.04336 -3.14036 0.07426 -3.02414 3.14069 0.04229 -3.12036 -0.02227 -0.02216 3.07593 3.13376 -0.01034 0.03569 -3.10841 2.99032 -0.11206 -0.11492 3.06588 -0.01072 3.09047 -3.13034 -0.02915 1.04616 -1.02190 -3.13150 -2.11566 2.09946 -0.01014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000043 0.009010 0.001711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.563865e-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 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 10 11 11 13 14 14 15 16 16 16 17 18 18 18 19 19 19 8 14 9 18 10 19 12 25 13 17 8 9 13 10 11 12 12 17 15 15 16 20 21 22 23 24 26 27 28 29 30 31 1.4019 1.4022 1.3857 1.4833 1.394 1.4839 1.3701 1.0525 1.2785 1.2926 1.4417 1.4301 1.4921 1.4179 1.4338 1.4187 1.4445 1.4531 1.4682 1.3679 1.4983 1.0921 1.1051 1.1049 1.1009 1.1026 1.101 1.1055 1.0994 1.1065 1.1 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 9 10 12 8 8 9 1 1 7 2 2 7 3 3 8 9 9 12 4 4 10 5 5 7 1 1 15 13 13 14 14 14 14 21 21 22 6 6 11 2 2 2 26 26 27 3 3 3 29 29 30 1 2 3 4 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 18 19 25 9 13 13 7 10 10 7 11 11 8 12 12 12 17 17 10 11 11 7 15 15 15 16 16 14 20 20 21 22 23 22 23 23 11 24 24 26 27 28 27 28 28 29 30 31 30 31 31 120.2846 121.786 117.4947 106.9206 116.5142 117.8869 125.2206 121.5938 113.6768 124.7265 126.097 113.6328 120.2569 118.0992 124.3782 117.3863 120.7169 121.0009 118.2347 119.4932 120.2407 120.221 124.2152 120.206 115.5432 120.8512 111.1552 127.984 122.8935 116.9572 120.1112 110.4616 110.662 110.5453 107.1506 108.9265 109.0095 122.2627 119.5891 118.1481 104.3054 110.2016 109.2973 110.3537 112.1565 110.3636 110.1481 104.428 110.7559 110.0152 110.355 110.9962 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 D56 D57 D58 D59 D60 D61 14 14 8 8 18 18 9 9 9 19 19 10 10 10 25 25 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 2 2 7 7 3 3 8 8 9 9 17 17 9 9 12 12 5 5 7 7 1 1 16 16 1 1 1 15 15 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 14 14 9 9 18 18 18 10 10 19 19 19 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 7 10 15 16 7 11 26 27 28 8 12 29 30 31 10 11 1 10 1 10 2 11 2 11 5 15 5 15 3 12 3 12 12 17 12 17 4 11 4 11 4 10 4 10 6 24 6 24 14 20 14 20 13 20 13 20 21 22 23 21 22 2.3685 -177.0327 3.0028 -178.0391 45.1181 -136.2132 152.4399 33.9958 -87.4503 131.7511 -52.6135 -59.3912 -177.4805 62.9713 -177.7155 -0.1511 177.0434 -3.6238 -9.6441 169.6887 -176.7102 4.7018 10.5282 -168.0599 -166.5453 11.282 6.1262 -176.0465 -4.6262 179.4302 175.9944 0.0507 178.7814 1.3345 -2.4639 -179.9108 4.3372 -173.2277 180.0011 2.4363 -178.8308 -1.2843 -1.3147 176.2318 179.5569 -0.5605 2.0483 -178.0691 171.3581 -6.3964 -6.563 175.6826 -0.6146 177.0715 -179.3817 -1.6956 59.8011 -58.6943 -179.5647 -121.3338 120.1708 -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|-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 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:16,18,19,15,17,14,11,13,7,12,9,8,10,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOOOO1O1C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s8;s9;s4s10s11;s5s7;s1;s13s14;s14;s6s11;s2;s3;s15;s16;s16;s16;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927618 0.000000 2.604897 5.521752 0.000000 4.671808 4.666358 2.797936 0.000000 4.068634 3.099975 5.989171 6.450892 0.000000 6.312127 3.863707 5.112472 2.526253 6.557872 0.000000 2.464514 2.498394 3.724614 4.198145 2.385792 4.818610 0.000000 1.380260 3.705413 2.392765 3.620923 3.602568 4.985653 1.423083 0.000000 3.701551 1.348425 4.203312 3.693098 3.013169 3.636344 1.413178 2.407319 0.000000 2.316793 4.158564 1.381447 2.356711 4.831613 4.202100 2.492661 1.399633 2.833396 0.000000 4.171252 2.259962 3.736784 2.409080 4.400302 2.340717 2.480478 2.795434 1.429012 2.460953 0.000000 3.631461 3.589014 2.459481 1.327629 5.146246 2.781650 2.872760 2.423248 2.463835 1.421829 1.422902 0.000000 2.865091 3.165250 4.861861 5.652518 1.218021 6.167646 1.476382 2.475899 2.579547 3.792295 3.864500 4.333589 0.000000 1.398169 5.248052 3.998402 5.954733 3.548424 7.337862 2.831106 2.391864 4.234837 3.616076 5.061269 4.810117 2.464597 0.000000 2.392430 4.576044 4.889116 6.352505 2.338736 7.295768 2.486800 2.772168 3.832841 4.163592 4.957355 5.085250 1.471027 1.340354 0.000000 2.326220 6.712876 4.604604 6.971252 4.884978 8.610789 4.286709 3.629382 5.676085 4.624402 6.399827 5.955697 3.889325 1.477810 2.557971 0.000000 5.623556 2.629962 4.930389 2.838763 5.386878 1.234650 3.812569 4.248829 2.515668 3.781716 1.453564 2.477532 5.079606 6.495144 6.296091 7.849413 0.000000 5.435715 1.454807 6.543491 6.048398 2.566068 5.279012 3.064060 4.445146 2.472804 5.214952 3.656478 4.894181 3.064526 5.387896 4.429746 6.815075 4.051536 0.000000 3.556298 6.392045 1.456629 3.007492 6.840380 5.447325 4.686619 3.415728 5.083747 2.374707 4.444160 3.096670 5.779253 4.897160 5.809441 5.374344 5.472119 7.509570 0.000000 3.394790 5.263393 5.947170 7.431514 2.563731 8.267744 3.454937 3.862485 4.713759 5.254386 5.933824 6.153224 2.173658 2.132624 1.090849 2.886157 7.217204 4.842571 6.842686 0.000000 2.341641 7.155656 4.070324 6.674171 5.696433 8.568136 4.683622 3.717755 5.998720 4.411830 6.495061 5.817952 4.601904 2.151705 3.435669 1.106338 7.942912 7.445670 4.740896 3.931494 0.000000 3.084309 7.299616 5.348486 7.673059 5.150377 9.289096 4.894553 4.336937 6.301186 5.352178 7.071603 6.662207 4.305026 2.144647 2.933371 1.102468 8.510769 7.339581 5.909193 3.005527 1.777069 0.000000 3.091182 7.117742 5.309589 7.660917 5.236472 9.218597 4.824033 4.302268 6.184254 5.326401 6.987756 6.620525 4.316592 2.143394 2.936058 1.102798 8.416903 7.064609 6.225663 3.017680 1.775407 1.777579 0.000000 6.257486 2.280925 5.891626 3.937131 5.274406 2.027096 4.147711 4.882786 2.740935 4.659957 2.203841 3.465701 5.207768 6.954876 6.551461 8.372934 1.099658 3.536889 6.490945 7.369257 8.589752 9.003332 8.883510 0.000000 5.591822 4.629908 3.869188 1.080100 6.837571 1.620288 4.732419 4.424105 3.922851 3.294405 2.501399 2.001768 6.185390 6.807630 7.058230 7.912483 2.322386 6.067344 4.038230 8.111919 7.682091 8.609144 8.578450 3.385204 0.000000 6.449537 1.982782 7.358160 6.551820 3.610698 5.388918 4.064386 5.398162 3.246882 6.026717 4.181416 5.517177 4.158477 6.450555 5.503969 7.867994 4.221452 1.096804 8.323699 5.877302 8.481078 8.419032 8.072719 3.474549 6.406833 0.000000 5.043571 2.110726 6.368224 6.259520 2.435178 5.813394 2.926739 4.227156 2.715639 5.133727 3.986864 5.042718 2.750857 4.862527 3.907263 6.213730 4.610201 1.092240 7.478108 4.260274 6.879956 6.809045 6.323210 4.257092 6.412179 1.815552 0.000000 5.566766 2.088832 6.904826 6.534353 2.053366 5.842337 3.259537 4.679674 2.911419 5.571272 4.162629 5.351054 2.908386 5.367207 4.274302 6.782314 4.617458 1.101520 7.749624 4.555003 7.495868 7.149474 7.099462 4.109812 6.595875 1.823637 1.810249 0.000000 3.369403 6.414808 2.102186 3.621214 6.487831 5.855845 4.566378 3.364170 5.108439 2.662124 4.659388 3.482573 5.478341 4.572165 5.446949 5.031370 5.753932 7.455002 1.091133 6.426776 4.478609 5.386489 5.998158 6.699217 4.598373 8.337614 7.468037 7.539621 0.000000 4.074557 7.355552 1.990558 3.827746 7.699191 6.338752 5.555103 4.198930 6.036584 3.231119 5.414879 4.031628 6.581939 5.366779 6.430211 5.577381 6.430948 8.433413 1.095465 7.424831 4.766133 6.120983 6.362941 7.468228 4.845727 9.253796 8.314387 8.707686 1.808652 0.000000 4.370244 6.340721 2.097146 2.346256 7.228808 4.758147 5.020035 3.922389 5.119035 2.672207 4.212238 2.857096 6.253507 5.731985 6.506029 6.357022 4.993854 7.590760 1.095452 7.567807 5.786017 6.901087 7.199310 6.057493 3.261818 8.306532 7.683145 7.873016 1.811390 1.808049 0.000000 0.4790025 0.3664342 0.2128191 -18.74477 -10.00219 -9.99889 -9.99574 -9.99367 -9.99347 -9.99307 -9.96386 -9.94431 -9.93542 -9.93317 -9.92609 -9.91511 -9.91478 -1.04300 -1.01272 -1.00787 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85927 0.95507 0.88842 0.99495 1.20683 1.24716 0.14307 0.34924 0.44573 1.13221 0.85946 0.93868 0.87972 1.20681 0.99403 1.27128 0.37812 0.14263 0.44869 1.13229 0.85941 0.94230 0.90471 1.34411 0.97479 1.12685 0.44046 0.17054 0.35246 1.13223 0.85951 0.94086 0.89626 1.04319 1.19462 1.23630 0.22754 0.37443 0.48953 1.13240 0.85925 0.96618 0.84862 1.34420 1.07286 1.00574 0.44940 0.20287 0.34916 1.13240 0.85933 0.96153 0.86332 1.20542 1.20226 1.00847 0.32909 0.32198 0.38925 1.17415 0.81387 0.73640 0.44518 0.90767 0.89444 0.87632 -0.05019 -0.23570 0.27613 1.17436 0.81368 0.77007 0.36395 0.79297 0.94544 0.82422 0.02559 0.04389 0.20322 1.17440 0.81367 0.77356 0.34816 0.95845 0.79646 0.79000 0.10696 -0.02361 0.16893 1.17421 0.81392 0.75282 0.31676 0.92443 0.79300 0.88965 0.17085 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2.5175 -10.0757 1.0818 0.6948 -1.7766 8.4519 2.5175 -10.0757 144.3912 -3.6678 -17.8740 -16.2287 9.6499 0.4637 5.3623 -3.8680 -7.8059 -1.1693 -3494.8396 -2451.5870 -194.6924 47.1115 22.0323 99.1561 -47.9817 4.5901 57.4463 -1003.6048 -603.2620 -474.3815 11.4026 18.1160 6.6877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:16,18,19,15,17,14,11,13,7,12,9,8,10,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOOOO1O1C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s8;s9;s4s10s11;s5s7;s1;s13s14;s14;s6s11;s2;s3;s15;s16;s16;s16;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.977561 0.000000 2.639937 5.657216 0.000000 4.769615 4.799360 2.882052 0.000000 4.153712 2.985299 6.102628 6.576843 0.000000 6.393558 4.030092 5.181753 2.504191 6.671229 0.000000 2.482229 2.510029 3.769432 4.262733 2.450751 4.888199 0.000000 1.401895 3.762244 2.411565 3.680665 3.699577 5.041332 1.441691 0.000000 3.746615 1.385700 4.278655 3.749240 3.040104 3.700645 1.430067 2.442200 0.000000 2.360527 4.268972 1.394046 2.409105 4.943729 4.249919 2.533325 1.417868 2.891096 0.000000 4.198136 2.359816 3.786286 2.440751 4.444573 2.405712 2.483357 2.798508 1.433766 2.482405 0.000000 3.661232 3.707180 2.487882 1.370095 5.228558 2.832463 2.892693 2.423557 2.501619 1.418704 1.444509 0.000000 2.884468 3.115967 4.914841 5.737165 1.278466 6.254716 1.492111 2.513401 2.594753 3.848107 3.879693 4.368783 0.000000 1.402194 5.283418 4.038081 6.057437 3.632646 7.433687 2.864803 2.431887 4.290226 3.669670 5.098133 4.849905 2.491584 0.000000 2.409257 4.554865 4.940381 6.444863 2.382990 7.381838 2.504211 2.811568 3.861274 4.219425 4.976874 5.119454 1.468159 1.367905 0.000000 2.393246 6.778249 4.714164 7.141669 4.955011 8.757399 4.350351 3.717712 5.767670 4.737989 6.485400 6.053814 3.918915 1.498340 2.576623 0.000000 5.648704 2.737934 4.969400 2.823762 5.428452 1.292578 3.818421 4.250441 2.512623 3.791250 1.453093 2.486784 5.100191 6.532862 6.318110 7.933573 0.000000 5.509003 1.483297 6.585926 6.024903 2.806188 5.255272 3.150588 4.504634 2.507129 5.252835 3.636426 4.890409 3.243229 5.524618 4.592013 6.956263 3.992948 0.000000 3.837905 6.560414 1.483935 2.944405 7.160378 5.390109 4.883004 3.610465 5.219678 2.460793 4.483925 3.086680 6.037993 5.187265 6.096658 5.743607 5.451339 7.668540 0.000000 3.399354 5.252640 5.990231 7.527256 2.612326 8.369637 3.488287 3.903491 4.759946 5.309816 5.967792 6.193918 2.191325 2.136067 1.092108 2.847920 7.257917 5.072114 7.123679 0.000000 2.671243 7.195001 4.647687 7.205336 5.632825 8.932691 4.773745 3.999021 6.135861 4.857959 6.745340 6.204824 4.534494 2.150364 3.290828 1.105136 8.178424 7.319760 5.757248 3.623118 0.000000 2.665778 7.296637 4.623384 7.178851 5.572248 8.961669 4.825625 4.014076 6.205045 4.839362 6.779787 6.196838 4.528238 2.152703 3.287082 1.104898 8.228740 7.653029 5.405277 3.600257 1.778277 0.000000 3.344281 7.225789 5.785444 8.112434 5.019335 9.580720 4.938486 4.561437 6.366108 5.703850 7.243018 6.960721 4.189759 2.148173 2.726989 1.100853 8.672010 7.234333 6.816103 2.550674 1.795109 1.795844 0.000000 6.278941 2.360320 5.933897 3.925669 5.293395 2.072157 4.148505 4.885246 2.723848 4.674402 2.199718 3.477831 5.220357 6.989890 6.567072 8.447191 1.102569 3.469185 6.492617 7.408590 8.743537 8.821660 9.085533 0.000000 5.593434 4.640650 3.911483 1.052451 6.822796 1.537791 4.671885 4.378366 3.845842 3.265492 2.415966 1.955547 6.141225 6.805293 7.029013 7.985570 2.212273 5.898367 3.959840 8.087475 8.084412 8.077088 8.910964 3.279878 0.000000 6.565037 2.054127 7.451256 6.542979 3.775333 5.360117 4.172592 5.494129 3.306083 6.103425 4.189674 5.546312 4.325270 6.624025 5.683579 8.056083 4.171880 1.101006 8.471754 6.121280 8.402506 8.750271 8.324766 3.401143 6.249403 0.000000 5.200398 2.134183 6.279009 5.938811 3.144601 5.419618 3.098456 4.287692 2.677920 5.039978 3.730955 4.806206 3.274719 5.236480 4.433286 6.599196 4.225498 1.105476 7.490966 4.951727 6.810327 7.384064 6.905428 3.877841 5.903156 1.811343 0.000000 5.508333 2.118194 6.961439 6.716060 2.051729 6.124537 3.263434 4.688701 2.998986 5.652719 4.315435 5.488207 2.857209 5.267855 4.143854 6.651656 4.836004 1.099425 8.052182 4.428573 7.130576 7.360182 6.783513 4.346648 6.681382 1.825918 1.810156 0.000000 3.854414 6.546321 2.134866 3.408913 6.934149 5.646500 4.850763 3.671950 5.242976 2.755634 4.625309 3.381040 5.877651 5.084191 5.926544 5.647108 5.620248 7.720299 1.106530 6.905512 5.857786 5.177024 6.664076 6.604605 4.337266 8.543145 7.679128 7.992070 0.000000 4.290576 7.546069 2.055571 3.878027 7.969942 6.370085 5.722673 4.355758 6.183224 3.326205 5.500104 4.085462 6.788898 5.585449 6.653839 5.876682 6.476720 8.578986 1.099957 7.636157 5.751514 5.450485 6.965056 7.526037 4.892841 9.413198 8.318463 8.943117 1.807620 0.000000 4.642476 6.553418 2.138383 2.275156 7.595900 4.708275 5.248394 4.133461 5.291297 2.787679 4.294941 2.891522 6.547824 6.022566 6.809682 6.711424 5.004722 7.742435 1.101127 7.871217 6.708968 6.444504 7.777888 6.091464 3.205249 8.436100 7.595089 8.247481 1.812323 1.813930 0.000000 0.4630098 0.3553668 0.2062647 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8575 LenP2D= 28178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -952.385837160664 -952.367127384560 0.018709776104 -952.136404127456 0.230723257105 -952.478265747293 -0.341861619837 -952.632441358880 -0.154175611587 -952.683868240214 -0.051426881334 -952.693782286292 -0.009914046079 -952.695492387571 -0.001710101279 -952.695858385136 -0.000365997564 -952.695939171401 -0.000080786266 -952.695952173853 -0.000013002451 -952.695954318215 -0.000002144362 -952.695999014742 -0.000044696527 -952.695999269336 -0.000000254594 -952.695999278190 -0.000000008853 -952.695999450144 -0.000000171955 -952.695999463415 -0.000000013271 -952.695999464173 -0.000000000758 -952.695999464223 -0.000000000050 -952.695999464258 -0.000000000034 -952.695999464286 -0.000000000028 -952.695999464 21 9.496135161541e+02 -5.176918690215e+03 1.801266457020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27667431e+00 -1.01566605e-02 -2.54860046e-02 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004557834 -0.002712390 -0.000694709 0.000590037 -0.017933433 -0.002323707 0.002400484 -0.001543201 0.006748255 -0.049400656 0.022981782 -0.000006531 0.004788962 -0.075772056 -0.030829878 -0.061640313 0.046396516 -0.002957324 0.004892577 -0.002364718 0.001952531 -0.012758476 0.006328897 0.000925588 -0.013573353 0.014033435 -0.003115011 -0.007628766 -0.008325664 0.006134090 0.005823340 -0.001383949 0.000205257 0.021098441 -0.011064638 -0.003624899 0.008029177 0.067121036 0.020579147 0.000215031 0.026928799 0.003603843 -0.001575094 -0.023146749 -0.000711488 0.020541493 0.009340678 0.001817392 0.049165281 -0.033643941 0.003123863 -0.012105187 -0.014857940 -0.004628082 -0.001431991 0.012623141 0.008094516 0.002697141 0.001953135 -0.000734353 -0.002969447 -0.004498117 -0.000716307 0.001834757 -0.001377152 -0.000836753 0.001485032 -0.001668807 0.000577919 0.000684151 -0.003609336 -0.000276827 0.028889449 -0.001769330 0.001131321 0.002103368 -0.006574574 0.004147026 0.003912182 -0.001226487 0.004453366 0.000431055 -0.002689394 0.007353960 0.004240935 -0.000707251 -0.009036295 -0.000956860 0.006955929 -0.006712906 -0.004340583 0.002205778 -0.003643005 0.075772056 0.017876613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.724499498072 -952.724544973016 -0.000045474944 -952.724543320288 0.000001652728 -952.724544932348 -0.000001612060 -952.724545029448 -0.000000097100 -952.724545134923 -0.000000105475 -952.724545318890 -0.000000183968 -952.724545363026 -0.000000044136 -952.724545364456 -0.000000001430 -952.724545364597 -0.000000000140 -952.724545364662 -0.000000000066 -952.724545364694 -0.000000000031 -952.724545365 12 9.484730468134e+02 -5.131339263981e+03 1.779094517939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849068 -18.809112 -18.795944 -18.792845 -18.786085 -18.746966 -10.008679 -10.007200 -10.006575 -10.001462 -10.000784 -9.997524 -9.981711 -9.948404 -9.947547 -9.942726 -9.941540 -9.923892 -9.922689 -1.038166 -0.997852 -0.986457 -0.969097 -0.955528 -0.940897 -0.807783 -0.763568 -0.735171 -0.712739 -0.678093 -0.658960 -0.635020 -0.627734 -0.590469 -0.562311 -0.547311 -0.530118 -0.504772 -0.489335 -0.466707 -0.460786 -0.446845 -0.441076 -0.431053 -0.421235 -0.416222 -0.410493 -0.399584 -0.399109 -0.388374 -0.381081 -0.378544 -0.376808 -0.372764 -0.362180 -0.354318 -0.344807 -0.331247 -0.330171 -0.324998 -0.305632 -0.289199 -0.270536 -0.248585 -0.245472 -0.230351 -0.228028 -0.205593 -0.197472 -0.119738 -0.094424 -0.053048 -0.028376 0.010334 0.029955 0.033010 0.061284 0.077387 0.082672 0.092302 0.105086 0.113339 0.119863 0.124236 0.129737 0.148390 0.150376 0.154114 0.154450 0.159981 0.168003 0.171012 0.174472 0.181375 0.193164 0.201240 0.204693 0.210253 0.219203 0.226156 0.227010 0.229804 0.238954 0.242313 0.253765 0.259975 0.267208 0.274078 0.280637 0.289016 0.294740 0.300579 0.308489 0.310282 0.317157 0.330449 0.337618 0.348221 0.357287 0.359376 0.366842 0.379004 0.389264 0.399761 0.404065 0.413393 0.419805 0.428539 0.432568 0.436899 0.449347 0.464076 0.469383 0.487082 0.494713 0.502680 0.522474 0.548443 0.562569 0.571289 0.576495 0.601979 0.616825 0.637223 0.669403 0.687302 0.690997 0.719128 0.739587 0.746428 0.768896 0.774307 0.790212 0.801959 0.806798 0.836325 0.853201 0.868127 0.872278 0.892285 0.901228 0.907785 0.917509 0.927929 0.949138 0.974991 0.982689 0.991350 1.019426 1.031476 1.043536 1.053889 1.056888 1.063962 1.075147 1.092254 1.111473 1.119596 1.132747 1.137794 1.166024 1.183058 1.186641 1.207931 1.217667 1.242458 1.255010 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85932 0.95158 0.89613 0.98460 1.21460 1.24345 0.14078 0.35259 0.44474 1.13226 0.85947 0.93797 0.89770 1.26705 0.98439 1.19198 0.42017 0.17328 0.40472 1.13232 0.85940 0.94340 0.90502 1.29435 0.95558 1.17924 0.42196 0.16707 0.39727 1.13230 0.85942 0.94582 0.90509 1.03634 1.18089 1.23724 0.22064 0.38580 0.49816 1.13252 0.85917 0.97139 0.87258 1.34259 1.03331 0.99421 0.46789 0.22663 0.36681 1.13250 0.85923 0.96532 0.89319 1.17297 1.19086 1.01170 0.34626 0.32458 0.40478 1.17423 0.81386 0.73784 0.48811 0.90746 0.88201 0.85231 -0.05469 -0.25346 0.27536 1.17442 0.81370 0.76770 0.39987 0.77427 0.93521 0.82266 0.01407 0.01959 0.20620 1.17445 0.81373 0.76794 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0.19612 0.51266 0.27403 0.51388 0.25236 0.50785 0.21804 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 25 26 27 28 29 30 31 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.220106 -0.268997 -0.255609 -0.401682 -0.267112 -0.301383 0.176986 0.072306 0.040289 -0.016541 0.201495 0.035137 0.172441 0.367011 -0.460130 -0.771276 -0.185766 -0.519424 -0.518067 0.264754 0.254968 0.253053 0.240519 0.253179 0.385439 0.231128 0.213900 0.302309 0.213312 0.233758 0.274110 0.00000 1.33089560e+00 3.64481156e-01 3.43322982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3828 0.9264 0.8726 3.6143 -107.7860 -107.2083 -109.4101 9.4790 1.2796 -12.5790 0.3488 0.9265 -1.2753 9.4790 1.2796 -12.5790 158.1923 21.0835 -0.9212 -26.3513 5.8490 7.2646 1.1891 -0.3172 6.7473 2.3323 -3606.0862 -2489.5920 -197.9162 94.3908 -22.4958 116.2201 -82.1415 -29.4961 60.0137 -1037.7501 -634.6327 -484.8004 15.1525 -2.8278 21.1132 0 -952.7245454 5.983E-9 6.868E-5 0.2593159,0.6888546,-0.9481704,7.0474304,0.9513353,-9.3521514 C01 [X(C13H12O6)] 1.3308956 0.3644812 0.343323 @ -0.000032183 -0.000003183 0.000043586 0.000094879 0.000013043 0.000081882 0.000041771 -0.000009210 -0.000085934 -0.000328305 -0.000040678 0.000024491 -0.000006856 -0.000007347 -0.000013622 0.000091532 -0.000084438 -0.000014311 0.000031261 0.000028757 0.000017415 0.000067009 -0.000068999 0.000009361 -0.000065230 -0.000028948 0.000035549 -0.000091650 0.000072543 0.000043211 0.000007106 0.000044735 -0.000038182 0.000161332 -0.000214236 -0.000057610 0.000007062 0.000061064 -0.000042706 -0.000019379 -0.000019965 0.000049506 -0.000049284 -0.000009353 -0.000027941 0.000080539 -0.000067981 0.000069714 -0.000146622 0.000101971 0.000041011 -0.000113752 0.000030673 -0.000118490 -0.000008000 0.000023550 0.000053042 0.000008232 -0.000006762 0.000034922 -0.000045384 0.000028216 -0.000037226 0.000015359 0.000027108 -0.000022786 -0.000030725 0.000012831 -0.000071678 0.000007285 -0.000006298 -0.000015775 0.000233655 0.000081251 0.000018253 0.000000253 0.000033117 0.000002866 0.000026789 0.000005718 0.000024389 0.000024393 -0.000001041 -0.000000271 -0.000004260 0.000002373 0.000005385 0.000014988 -0.000004548 0.000001434 0.000028186 0.000006039 -0.000009485 252.13549999999987 AuxInfo=1/0/N:16,18,19,15,17,14,11,13,7,12,9,8,10,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOOOO1O1C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s8;s9;s4s10s11;s5s7;s1;s13s14;s14;s6s11;s2;s3;s15;s16;s16;s16;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000180608 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:16,18,19,15,17,14,11,13,7,12,9,8,10,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOOOO1O1C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s8;s9;s4s10s11;s5s7;s1;s13s14;s14;s6s11;s2;s3;s15;s16;s16;s16;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15113.inp" -scrdir="/scratch/" chk=000180608-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 000180608 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000382 0.000083 0.191193 0.031048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.0471270268 214 504 214 69 69 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 31 31 31 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 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:16,18,19,15,17,14,11,13,7,12,9,8,10,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOOOO1O1C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s8;s9;s4s10s11;s5s7;s1;s13s14;s14;s6s11;s2;s3;s15;s16;s16;s16;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.977562 0.000000 2.639936 5.657216 0.000000 4.769614 4.799361 2.882051 0.000000 4.153712 2.985300 6.102628 6.576843 0.000000 6.393558 4.030092 5.181753 2.504192 6.671229 0.000000 2.482230 2.510029 3.769432 4.262733 2.450751 4.888199 0.000000 1.401894 3.762245 2.411564 3.680665 3.699577 5.041333 1.441692 0.000000 3.746615 1.385701 4.278655 3.749240 3.040104 3.700645 1.430067 2.442201 0.000000 2.360527 4.268973 1.394046 2.409104 4.943729 4.249919 2.533325 1.417868 2.891096 0.000000 4.198136 2.359816 3.786285 2.440751 4.444573 2.405712 2.483357 2.798508 1.433766 2.482405 0.000000 3.661232 3.707180 2.487882 1.370095 5.228558 2.832463 2.892693 2.423557 2.501619 1.418703 1.444509 0.000000 2.884468 3.115967 4.914841 5.737165 1.278466 6.254717 1.492111 2.513402 2.594754 3.848108 3.879694 4.368783 0.000000 1.402194 5.283419 4.038081 6.057437 3.632646 7.433687 2.864803 2.431887 4.290226 3.669670 5.098133 4.849906 2.491585 0.000000 2.409258 4.554866 4.940381 6.444863 2.382990 7.381838 2.504212 2.811568 3.861275 4.219425 4.976874 5.119454 1.468160 1.367905 0.000000 2.393246 6.778250 4.714164 7.141669 4.955011 8.757400 4.350352 3.717712 5.767670 4.737990 6.485401 6.053815 3.918916 1.498340 2.576623 0.000000 5.648703 2.737934 4.969399 2.823763 5.428452 1.292578 3.818420 4.250441 2.512623 3.791250 1.453092 2.486784 5.100191 6.532862 6.318110 7.933573 0.000000 5.509003 1.483297 6.585926 6.024903 2.806188 5.255272 3.150587 4.504634 2.507128 5.252834 3.636426 4.890408 3.243229 5.524617 4.592013 6.956263 3.992947 0.000000 3.837905 6.560414 1.483935 2.944405 7.160378 5.390109 4.883005 3.610465 5.219678 2.460793 4.483925 3.086680 6.037994 5.187265 6.096658 5.743607 5.451339 7.668539 0.000000 3.399354 5.252641 5.990232 7.527257 2.612326 8.369637 3.488288 3.903492 4.759947 5.309816 5.967792 6.193919 2.191325 2.136067 1.092108 2.847920 7.257917 5.072114 7.123679 0.000000 2.671243 7.195001 4.647687 7.205336 5.632824 8.932691 4.773745 3.999021 6.135860 4.857959 6.745340 6.204824 4.534494 2.150364 3.290828 1.105136 8.178423 7.319760 5.757247 3.623118 0.000000 2.665778 7.296637 4.623384 7.178850 5.572248 8.961669 4.825625 4.014076 6.205045 4.839363 6.779787 6.196838 4.528238 2.152703 3.287082 1.104897 8.228740 7.653028 5.405277 3.600256 1.778276 0.000000 3.344281 7.225790 5.785444 8.112433 5.019335 9.580720 4.938486 4.561437 6.366108 5.703850 7.243018 6.960721 4.189759 2.148173 2.726989 1.100853 8.672010 7.234333 6.816102 2.550674 1.795109 1.795843 0.000000 6.278941 2.360320 5.933896 3.925669 5.293395 2.072157 4.148504 4.885245 2.723848 4.674401 2.199717 3.477830 5.220356 6.989890 6.567072 8.447191 1.102568 3.469185 6.492617 7.408590 8.743536 8.821659 9.085532 0.000000 5.593434 4.640650 3.911483 1.052452 6.822796 1.537791 4.671885 4.378366 3.845842 3.265492 2.415967 1.955547 6.141225 6.805293 7.029013 7.985571 2.212273 5.898367 3.959840 8.087475 8.084412 8.077089 8.910965 3.279878 0.000000 6.565037 2.054127 7.451256 6.542980 3.775332 5.360118 4.172592 5.494130 3.306083 6.103425 4.189674 5.546312 4.325270 6.624025 5.683579 8.056083 4.171879 1.101006 8.471754 6.121280 8.402506 8.750270 8.324766 3.401143 6.249403 0.000000 5.200399 2.134183 6.279009 5.938811 3.144601 5.419618 3.098457 4.287692 2.677921 5.039978 3.730955 4.806207 3.274719 5.236481 4.433287 6.599197 4.225498 1.105475 7.490967 4.951728 6.810327 7.384064 6.905429 3.877841 5.903157 1.811343 0.000000 5.508332 2.118194 6.961438 6.716060 2.051728 6.124537 3.263433 4.688701 2.998986 5.652718 4.315434 5.488207 2.857209 5.267854 4.143853 6.651656 4.836003 1.099425 8.052182 4.428573 7.130575 7.360181 6.783513 4.346648 6.681382 1.825918 1.810156 0.000000 3.854414 6.546322 2.134866 3.408913 6.934149 5.646500 4.850763 3.671950 5.242976 2.755634 4.625310 3.381041 5.877652 5.084191 5.926544 5.647108 5.620249 7.720299 1.106530 6.905512 5.857786 5.177024 6.664075 6.604605 4.337266 8.543145 7.679128 7.992069 0.000000 4.290575 7.546070 2.055571 3.878026 7.969942 6.370085 5.722674 4.355758 6.183223 3.326205 5.500104 4.085462 6.788898 5.585449 6.653840 5.876682 6.476720 8.578985 1.099957 7.636157 5.751513 5.450485 6.965056 7.526037 4.892841 9.413198 8.318464 8.943116 1.807620 0.000000 4.642475 6.553418 2.138382 2.275155 7.595900 4.708275 5.248393 4.133460 5.291297 2.787679 4.294941 2.891521 6.547824 6.022566 6.809682 6.711423 5.004721 7.742434 1.101127 7.871217 6.708968 6.444504 7.777887 6.091463 3.205249 8.436100 7.595089 8.247480 1.812323 1.813930 0.000000 C13H12O6 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 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:16,18,19,15,17,14,11,13,7,12,9,8,10,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOOOO1O1C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s3s8;s9;s4s10s11;s5s7;s1;s13s14;s14;s6s11;s2;s3;s15;s16;s16;s16;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4630097 0.3553668 0.2062647 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= 9591 NPrTT= 49890 LenC2= 8575 LenP2D= 28178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -952.409231645332 -952.372437180020 0.036794465313 -952.203638014961 0.168799165059 -950.510894865338 1.692743149622 -952.624246004575 -2.113351139236 -952.457633392859 0.166612611716 -952.664234157253 -0.206600764394 -952.720981451911 -0.056747294658 -952.723046954973 -0.002065503062 -952.724136896984 -0.001089942011 -952.724539103322 -0.000402206338 -952.724606822111 -0.000067718789 -952.724611395944 -0.000004573833 -952.724613310405 -0.000001914461 -952.724542749042 0.000070561364 -952.724543121844 -0.000000372803 -952.724542800953 0.000000320891 -952.724543217513 -0.000000416559 -952.724543226839 -0.000000009326 -952.724543227909 -0.000000001070 -952.724543227975 -0.000000000065 -952.724543227998 -0.000000000024 -952.724543228013 -0.000000000015 -952.724543228 23 9.484730880921e+02 -5.131339185435e+03 1.779094427089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 8.08D+02 1.47D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 3.27D+02 2.75D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 1.43D+00 1.25D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 7.33D-04 2.18D-03. 79 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.36D-07 2.98D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.68D-11 3.61D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 5.41D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.612 -0.007 217.362 0.220 -4.453 81.252 506.959 -28.301 491.696 1.185 -43.625 134.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2118.300S 2017-09-20T15:42:04.000+02:00 -18.84907 -18.80911 -18.79595 -18.79283 -18.78609 -18.74696 -10.00868 -10.00720 -10.00658 -10.00147 -10.00079 -9.99753 -9.98170 -9.94840 -9.94755 -9.94273 -9.94155 -9.92389 -9.92269 -1.03817 -0.99785 -0.98646 -0.96910 -0.95553 -0.94090 -0.80779 -0.76357 -0.73517 -0.71274 -0.67809 -0.65896 -0.63502 -0.62773 -0.59047 -0.56231 -0.54731 -0.53012 -0.50477 -0.48934 -0.46670 -0.46079 -0.44684 -0.44108 -0.43105 -0.42123 -0.41622 -0.41049 -0.39958 -0.39911 -0.38837 -0.38108 -0.37855 -0.37681 -0.37277 -0.36218 -0.35432 -0.34481 -0.33125 -0.33017 -0.32500 -0.30563 -0.28920 -0.27053 -0.24858 -0.24547 -0.23035 -0.22803 -0.20559 -0.19747 -0.11974 -0.09443 -0.05305 -0.02837 0.01034 0.02997 0.03301 0.06129 0.07738 0.08267 0.09231 0.10509 0.11334 0.11986 0.12423 0.12973 0.14839 0.15038 0.15412 0.15445 0.15998 0.16801 0.17100 0.17446 0.18138 0.19317 0.20124 0.20468 0.21026 0.21921 0.22615 0.22702 0.22981 0.23896 0.24233 0.25377 0.25993 0.26718 0.27408 0.28063 0.28900 0.29474 0.30057 0.30851 0.31027 0.31713 0.33046 0.33762 0.34823 0.35728 0.35938 0.36683 0.37900 0.38925 0.39977 0.40407 0.41340 0.41981 0.42856 0.43257 0.43689 0.44935 0.46408 0.46938 0.48707 0.49470 0.50266 0.52247 0.54845 0.56257 0.57131 0.57649 0.60199 0.61683 0.63722 0.66940 0.68729 0.69100 0.71914 0.73958 0.74642 0.76889 0.77430 0.79021 0.80197 0.80679 0.83633 0.85320 0.86812 0.87227 0.89229 0.90123 0.90778 0.91750 0.92793 0.94915 0.97499 0.98270 0.99135 1.01942 1.03149 1.04353 1.05388 1.05688 1.06395 1.07515 1.09223 1.11148 1.11958 1.13275 1.13779 1.16601 1.18306 1.18665 1.20794 1.21767 1.24245 1.25501 1.30117 1.32664 1.63350 1.65987 1.70640 1.74114 1.77403 1.79347 22.23183 22.42605 22.49395 22.50337 22.51723 22.52142 22.56849 22.58008 22.60997 22.66763 22.69438 22.70005 22.77256 41.48611 41.50411 41.53184 41.54112 41.55968 41.57054 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 25 26 27 28 29 30 31 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.220115 -0.269073 -0.255658 -0.401639 -0.267112 -0.301362 0.177044 0.071885 0.040684 -0.016190 0.201401 0.034968 0.172315 0.366991 -0.460048 -0.771254 -0.185695 -0.519373 -0.518081 0.264760 0.254968 0.253054 0.240512 0.253141 0.385435 0.231128 0.213858 0.302288 0.213301 0.233759 0.274107 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 18 19 O O O O O O C C C C C C C C C C C C C -0.220115 -0.269073 -0.255658 -0.016204 -0.267112 -0.301362 0.177044 0.071885 0.040684 -0.016190 0.201401 0.034968 0.172315 0.366991 -0.195288 -0.022720 0.067446 0.227901 0.203086 0.00000 -1.30783259e+00 -4.46008797e-01 3.36029320e-01 2.41611947e+02 -6.74514593e-03 2.17361686e+02 2.19740186e-01 -4.45294671e+00 8.12521680e+01 -2.0412 0.0003 0.0005 0.0008 4.2084 9.2605 40.2211 51.3749 68.1712 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2008 51.3722 68.1628 95.5460 106.1875 113.6618 125.0527 143.0179 161.6057 175.1956 185.3866 211.3395 230.3098 254.7189 272.2624 286.7309 303.5348 335.5162 344.9064 363.6500 389.8243 400.7842 405.4740 467.4253 476.7396 528.7585 541.8725 563.6042 613.7817 619.7340 625.4220 684.2483 732.7146 789.7791 804.0347 827.0051 864.6863 874.0009 904.8007 955.0939 961.3324 995.7688 1013.5597 1031.3849 1051.3233 1100.6821 1108.0602 1111.4469 1114.7836 1151.6815 1156.3862 1166.9429 1221.3684 1279.5451 1283.3645 1308.8310 1322.9090 1364.9109 1376.4431 1389.8662 1404.3356 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