Gaussian 09 GINC-KIMIK2063 CBGUSER 000282414 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s11;s12;s7s13;s8s14;s7;s8;s13;s14;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32143.inp" -scrdir="/scratch/" chk=000282414.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282414 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 16 16 12 12 12 12 12 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 1 1 1 1 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 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 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 0 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 4 5 7 6 8 9 11 10 12 15 17 16 18 10 13 21 14 22 15 19 16 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2012 1.2012 1.4801 1.4191 1.4058 1.4191 1.4058 1.4925 1.3887 1.4925 1.3887 1.4109 1.4943 1.4109 1.4943 1.5587 1.4096 1.0911 1.4096 1.0911 1.3954 1.4924 1.3954 1.4924 1.0899 1.0899 1.0983 1.101 1.0996 1.0996 1.101 1.0983 1.1002 1.0977 1.1007 1.1002 1.0977 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 3 3 6 3 3 9 4 4 10 3 3 15 4 4 16 1 1 5 2 2 6 5 5 13 6 6 14 11 11 15 12 12 16 7 7 13 8 8 14 7 7 7 25 25 26 8 8 8 28 28 29 13 13 13 31 31 32 14 14 14 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 7 6 8 8 9 11 11 10 12 12 15 17 17 16 18 18 5 10 10 6 9 9 13 21 21 14 22 22 15 19 19 16 20 20 13 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.2138 124.9298 117.8016 117.2138 124.9299 117.8016 117.9731 121.9327 119.9026 117.9732 121.9326 119.9026 119.4 123.0156 117.4893 119.3999 123.0157 117.4892 126.7275 123.0781 110.1937 126.7275 123.078 110.1937 119.4006 120.0602 120.5345 119.4006 120.0599 120.5347 119.0022 119.6931 121.2755 119.0021 119.6942 121.2743 121.5627 118.8369 119.5974 121.5628 118.837 119.5972 112.0144 110.7302 112.8033 106.9938 107.7413 106.2141 112.8035 110.7299 112.0144 106.214 107.7414 106.9939 111.436 112.9206 111.1428 106.9665 107.0119 107.0436 111.4418 112.919 111.1386 106.9656 107.0119 107.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 17 17 3 3 3 15 15 15 4 4 18 18 4 4 4 16 16 16 1 1 5 5 5 5 21 21 6 6 22 22 11 11 19 19 11 11 11 15 15 15 12 12 20 20 12 12 12 16 16 16 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 6 8 6 8 9 11 9 11 15 17 15 17 10 12 10 12 16 18 16 18 1 10 1 10 13 21 13 21 2 9 2 9 14 22 14 22 13 23 13 23 25 26 27 25 26 27 14 24 14 24 28 29 30 28 29 30 2 6 2 6 15 19 15 19 16 20 16 20 7 23 7 23 31 32 33 31 32 33 8 24 8 24 34 35 36 34 35 36 -38.3999 138.8417 138.8413 -43.9171 12.8902 -172.148 -164.5529 10.4088 172.8047 -10.8346 -9.9689 166.3919 12.891 -172.1471 -164.5526 10.4093 172.8036 -10.836 -9.9696 166.3909 -146.698 32.9987 38.2342 -142.0691 -3.6762 177.1123 171.1906 -8.0209 -146.6989 32.998 38.2331 -142.07 -3.6759 177.1129 171.1911 -8.0201 3.1886 -177.4466 -173.3717 5.9931 113.1057 -127.5471 -8.6662 -70.4683 48.8789 167.7598 3.1886 -177.4467 -173.3714 5.9933 -8.6623 -127.543 113.1099 167.7634 48.8827 -70.4644 -56.0941 124.1958 124.1959 -55.5142 -3.4463 178.4959 175.7614 -2.2964 -3.4473 178.5002 175.7601 -2.2924 3.6945 -175.6656 -178.2796 2.3604 -53.2652 -173.6888 65.9987 128.7222 8.2987 -112.0138 3.6953 -175.6646 -178.2841 2.356 -53.121 -173.5464 66.1441 128.8719 8.4465 -111.863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10518 LenP2D= 34474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.89D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00306 0.00486 0.00841 0.00866 0.01260 0.01468 0.01541 0.01571 0.01632 0.01728 0.01754 0.01828 0.01974 0.01998 0.02018 0.02039 0.02060 0.02087 0.02115 0.02121 0.02158 0.02288 0.04330 0.05524 0.06995 0.07153 0.07156 0.07291 0.07305 0.07321 0.07422 0.07437 0.15586 0.15792 0.15923 0.15966 0.15989 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16027 0.16082 0.16199 0.21332 0.22861 0.23020 0.23315 0.23412 0.23452 0.24148 0.24657 0.24767 0.24909 0.24958 0.24970 0.25008 0.25096 0.25325 0.30848 0.31847 0.32043 0.32979 0.33099 0.33187 0.33514 0.33569 0.33610 0.33620 0.33659 0.33670 0.33728 0.33801 0.33870 0.33933 0.33969 0.34212 0.34660 0.34682 0.34733 0.34819 0.35017 0.36395 0.38628 0.39995 0.40996 0.42977 0.43233 0.44357 0.44449 0.45484 0.45647 0.46907 0.48321 0.53563 0.79114 1.04266 RFO step: Lambda=-5.44168163D-08. 1 2 0.00101869 0.00000099 0.00000119 0.00000072 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 R33 R34 R35 R36 R37 R38 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.38557 2.38557 2.82305 2.71679 2.70233 2.71680 2.70232 2.81399 2.66904 2.81400 2.66903 2.68754 2.87624 2.68755 2.87623 2.92714 2.67121 2.07105 2.67122 2.07105 2.67266 2.86594 2.67265 2.86594 2.07521 2.07521 2.08925 2.08891 2.08056 2.08056 2.08891 2.08925 2.09203 2.08565 2.08720 2.09202 2.08565 2.08721 2.05892 2.17803 2.04504 2.05892 2.17803 2.04504 2.10052 2.12380 2.05228 2.10052 2.12380 2.05228 2.07439 2.16153 2.04226 2.07438 2.16154 2.04226 2.16301 2.10294 2.01442 2.16302 2.10296 2.01442 2.10873 2.05789 2.11592 2.10873 2.05789 2.11592 2.04208 2.11829 2.12187 2.04209 2.11827 2.12188 2.15417 2.05684 2.07187 2.15417 2.05684 2.07187 1.96345 1.90445 1.95882 1.86687 1.88576 1.88052 1.95882 1.90445 1.96344 1.88052 1.88576 1.86687 1.93442 1.94915 1.94517 1.87597 1.86774 1.88794 1.93443 1.94914 1.94516 1.87600 1.86772 1.88792 -0.55964 2.52776 2.52771 -0.66807 0.26258 -3.00506 -2.82895 0.18660 3.02139 -0.23097 -0.17404 2.85678 0.26264 -3.00501 -2.82894 0.18660 3.02136 -0.23096 -0.17403 2.85683 -2.92519 0.29683 0.33740 -2.72377 -0.05610 3.12355 2.96279 -0.14075 -2.92480 0.29678 0.33779 -2.72382 -0.05612 3.12354 2.96275 -0.14077 0.03778 -3.13069 -3.00058 0.11413 1.95539 -2.25886 -0.17579 -1.29509 0.77384 2.85692 0.03777 -3.13068 -3.00062 0.11411 -0.17585 -2.25893 1.95533 2.85689 0.77381 -1.29512 -0.41831 2.64627 2.64586 -0.57275 -0.08452 3.10310 3.01775 -0.07782 -0.08448 3.10317 3.01777 -0.07776 0.09443 -3.02007 -3.09330 0.07539 -1.38743 2.80457 0.69074 1.80230 -0.28888 -2.40271 0.09441 -3.02011 -3.09335 0.07532 -1.38605 2.80591 0.69210 1.80371 -0.28751 -2.40132 -0.00004 -0.00005 0.00000 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 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-0.00190 -0.00180 -0.00197 2.38549 2.38549 2.82299 2.71685 2.70244 2.71686 2.70243 2.81403 2.66900 2.81403 2.66899 2.68755 2.87616 2.68756 2.87615 2.92739 2.67122 2.07107 2.67123 2.07107 2.67265 2.86591 2.67264 2.86591 2.07521 2.07521 2.08925 2.08888 2.08063 2.08063 2.08888 2.08925 2.09209 2.08564 2.08718 2.09209 2.08563 2.08719 2.05898 2.17805 2.04494 2.05898 2.17805 2.04494 2.10051 2.12387 2.05219 2.10051 2.12387 2.05219 2.07436 2.16152 2.04229 2.07436 2.16152 2.04228 2.16307 2.10289 2.01445 2.16306 2.10288 2.01445 2.10875 2.05787 2.11592 2.10875 2.05788 2.11592 2.04200 2.11829 2.12196 2.04200 2.11828 2.12197 2.15426 2.05680 2.07183 2.15426 2.05680 2.07183 1.96354 1.90454 1.95871 1.86673 1.88566 1.88068 1.95871 1.90454 1.96354 1.88068 1.88566 1.86673 1.93436 1.94913 1.94525 1.87594 1.86766 1.88804 1.93438 1.94912 1.94524 1.87596 1.86765 1.88803 -0.55956 2.52741 2.52747 -0.66874 0.26266 -3.00525 -2.82858 0.18670 3.02180 -0.23066 -0.17395 2.85678 0.26256 -3.00533 -2.82862 0.18668 3.02188 -0.23058 -0.17393 2.85680 -2.92493 0.29657 0.33790 -2.72379 -0.05618 3.12352 2.96245 -0.14104 -2.92525 0.29666 0.33757 -2.72371 -0.05618 3.12351 2.96246 -0.14103 0.03748 -3.13081 -3.00079 0.11411 1.95298 -2.26133 -0.17806 -1.29760 0.77128 2.85455 0.03748 -3.13080 -3.00079 0.11412 -0.17806 -2.26133 1.95298 2.85455 0.77127 -1.29760 -0.41822 2.64605 2.64645 -0.57247 -0.08464 3.10259 3.01757 -0.07838 -0.08461 3.10265 3.01760 -0.07832 0.09474 -3.01994 -3.09259 0.07591 -1.38883 2.80327 0.68926 1.80050 -0.29059 -2.40460 0.09471 -3.01997 -3.09265 0.07585 -1.38755 2.80451 0.69053 1.80182 -0.28931 -2.40329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.004133 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.789175e-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 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 4 5 7 6 8 9 11 10 12 15 17 16 18 10 13 21 14 22 15 19 16 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2624 1.2624 1.4939 1.4377 1.43 1.4377 1.43 1.4891 1.4124 1.4891 1.4124 1.4222 1.522 1.4222 1.522 1.549 1.4135 1.096 1.4135 1.096 1.4143 1.5166 1.4143 1.5166 1.0982 1.0982 1.1056 1.1054 1.101 1.101 1.1054 1.1056 1.1071 1.1037 1.1045 1.1071 1.1037 1.1045 -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 = 0.0001|-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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 3 3 6 3 3 9 4 4 10 3 3 15 4 4 16 1 1 5 2 2 6 5 5 13 6 6 14 11 11 15 12 12 16 7 7 13 8 8 14 7 7 7 25 25 26 8 8 8 28 28 29 13 13 13 31 31 32 14 14 14 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 7 6 8 8 9 11 11 10 12 12 15 17 17 16 18 18 5 10 10 6 9 9 13 21 21 14 22 22 15 19 19 16 20 20 13 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.9677 124.7917 117.1719 117.9675 124.7919 117.172 120.351 121.6846 117.5872 120.3509 121.6847 117.5872 118.8535 123.8463 117.0131 118.8534 123.847 117.0127 123.9314 120.4894 115.4179 123.9321 120.4905 115.418 120.8215 117.9084 121.2332 120.8214 117.9085 121.2332 117.0028 121.3689 121.5742 117.0029 121.368 121.5749 123.4247 117.8483 118.7096 123.4248 117.8482 118.7096 112.4972 109.1169 112.2319 106.9639 108.0461 107.7459 112.232 109.1171 112.4971 107.746 108.046 106.9637 110.8341 111.678 111.4501 107.4852 107.0134 108.1707 110.8348 111.6778 111.4496 107.4866 107.0127 108.1701 -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|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 17 17 3 3 3 15 15 15 4 4 18 18 4 4 4 16 16 16 1 1 5 5 5 5 21 21 6 6 22 22 11 11 19 19 11 11 11 15 15 15 12 12 20 20 12 12 12 16 16 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 6 8 6 8 9 11 9 11 15 17 15 17 10 12 10 12 16 18 16 18 1 10 1 10 13 21 13 21 2 9 2 9 14 22 14 22 13 23 13 23 25 26 27 25 26 27 14 24 14 24 28 29 30 28 29 30 2 6 2 6 15 19 15 19 16 20 16 20 7 23 7 23 31 32 33 31 32 33 8 24 8 24 34 35 36 34 35 -32.0652 144.83 144.8271 -38.2777 15.0448 -172.1771 -162.0867 10.6914 173.1132 -13.2335 -9.972 163.6813 15.0479 -172.1745 -162.0863 10.6914 173.1112 -13.2332 -9.9711 163.6844 -167.6008 17.0071 19.3316 -156.0605 -3.2143 178.966 169.7551 -8.0646 -167.579 17.004 19.3539 -156.0632 -3.2157 178.9654 169.7533 -8.0657 2.1644 -179.3756 -171.9206 6.5394 112.0358 -129.4234 -10.0718 -74.2032 44.3376 163.6892 2.1641 -179.3747 -171.923 6.5382 -10.0754 -129.4274 112.032 163.6877 44.3358 -74.2049 -23.9673 151.6204 151.5963 -32.816 -4.8424 177.7948 172.9042 -4.4585 -4.8406 177.7986 172.9053 -4.4555 5.4102 -173.0373 -177.2329 4.3197 -79.4938 160.6902 39.5765 103.2643 -16.5516 -137.6654 5.4091 -173.0395 -177.2359 4.3154 -79.4151 160.7669 39.6545 103.3451 -16.4729 -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|-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 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s11;s12;s7s13;s8s14;s7;s8;s13;s14;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.539256 2.568424 1.489104 4.257506 3.803187 1.548977 0.000000 2.880947 4.788520 2.488936 3.823938 1.412396 4.333559 2.842772 4.989189 2.481987 3.822398 0.000000 4.788627 2.881017 3.823933 2.488937 4.333559 1.412391 4.989169 2.842775 3.822404 2.481984 5.741879 0.000000 4.293599 5.991168 2.892593 4.379791 2.457401 5.201525 2.497763 5.327946 3.788963 4.964095 1.413542 6.596230 0.000000 5.991311 4.293676 4.379788 2.892592 5.201530 2.457400 5.327930 2.497765 4.964099 3.788963 6.596240 1.413547 7.266810 0.000000 5.069701 6.198773 2.455688 3.860616 2.781713 4.934066 1.422186 4.571037 4.251528 5.082809 2.411176 6.237188 1.414310 6.690185 0.000000 6.198935 5.069756 3.860616 2.455687 4.934076 2.781711 4.571031 1.422191 5.082810 4.251527 6.237210 2.411177 6.690199 1.414305 5.953255 0.000000 6.239730 6.298859 2.605006 3.143495 3.866141 4.389756 1.522039 3.242488 5.083036 5.193718 4.347441 5.310470 3.842956 5.326478 2.511082 4.415404 0.000000 6.299056 6.239767 3.143509 2.605008 4.389792 3.866151 3.242502 1.522037 5.193738 5.083052 5.310529 4.347449 5.326530 3.842953 4.415436 2.511080 3.046838 0.000000 5.268192 7.268276 4.407510 5.891913 3.853859 6.687162 3.884964 6.799190 5.032136 6.326905 2.555385 8.090087 1.516588 8.779859 2.558610 8.179279 5.060726 6.658938 0.000000 7.268405 5.268274 5.891915 4.407514 6.687162 3.853852 6.799185 3.884974 6.326897 5.032123 8.090093 2.555379 8.779861 1.516589 8.179273 2.558615 6.658906 5.060728 10.293843 0.000000 2.528365 4.903574 3.462507 4.664120 2.155229 4.936808 3.936001 5.887654 2.643247 4.132266 1.095953 6.310857 2.192209 7.290696 3.419788 7.062433 5.436013 6.280156 2.795589 8.747857 0.000000 4.903666 2.528472 4.664115 3.462509 4.936807 2.155227 5.887630 3.936006 4.132279 2.643246 6.310854 1.095954 7.290681 2.192214 7.062407 3.419790 6.280088 5.436025 8.747851 2.795575 6.738343 0.000000 6.143477 7.224359 3.440287 4.746717 3.877873 5.890842 2.165102 5.274521 5.341238 6.124146 3.405462 7.137348 2.167573 7.477988 1.098153 6.642396 2.657764 4.907573 2.756904 8.932426 4.331110 7.997368 0.000000 7.224548 6.143544 4.746717 3.440285 5.890857 3.877871 5.274513 2.165105 6.124152 5.341238 7.137378 3.405464 7.478008 2.167567 6.642398 1.098153 4.907537 2.657758 8.932436 2.756910 7.997406 4.331114 7.226149 0.000000 6.958087 7.175651 3.298531 3.749523 4.559350 5.113411 2.196969 3.497629 5.834357 6.015825 4.951751 5.955969 4.305333 5.772837 2.942362 4.656604 1.105582 2.797079 5.388534 7.051505 6.044627 6.988523 2.858404 4.936015 0.000000 6.773454 6.810426 3.355909 4.032108 4.434244 5.134472 2.154186 4.262990 5.660845 5.795329 4.709454 6.063668 4.023785 6.156124 2.684053 5.352300 1.105401 4.133285 5.056102 7.440121 5.756367 6.960685 2.516505 5.846941 1.776899 0.000000 6.334051 5.911255 2.747060 2.748725 4.124435 3.868321 2.190166 2.661304 5.101480 4.881571 4.896212 4.567251 4.653165 4.455718 3.435481 3.605634 1.100985 2.792766 5.979312 5.705470 5.956758 5.541338 3.721997 4.095825 1.785673 1.782126 0.000000 5.911456 6.334094 2.748763 2.747074 3.868380 4.124457 2.661365 2.190164 4.881602 5.101509 4.567340 4.896227 4.455809 4.653165 3.605715 3.435478 2.792831 1.100984 5.705533 5.979312 5.541432 5.956779 4.095915 3.721986 2.467964 3.868786 2.943430 0.000000 6.810736 6.773584 4.032153 3.355932 5.134561 4.434281 4.263028 2.154186 5.795399 5.660895 6.063791 4.709485 6.156231 4.023784 5.352370 2.684040 4.133286 1.105401 7.440209 5.056089 6.960826 5.756407 5.847009 2.516472 3.768001 5.212988 3.868708 1.782126 0.000000 7.175769 6.958043 3.749492 3.298509 5.113398 4.559331 3.497586 2.196966 6.015806 5.834340 5.955968 4.951736 5.772828 4.305325 4.656574 2.942369 2.797021 1.105582 7.051476 5.388552 6.988530 6.044611 4.935986 2.858423 2.343160 3.767944 2.467853 1.785673 1.776897 0.000000 5.549723 7.791121 4.878343 6.305890 4.291578 7.147414 4.437704 7.112375 5.426225 6.810375 3.012286 8.535724 2.172530 9.172769 3.181445 8.504024 5.636670 6.828187 1.107055 10.687429 3.121792 9.216799 3.368539 9.201763 5.800307 5.770588 6.570855 5.799209 7.482184 7.292363 0.000000 6.248114 8.034950 4.927807 6.410822 4.626094 7.309676 4.108780 7.212888 5.897522 7.076988 3.452695 8.687793 2.180537 9.288667 2.689944 8.606845 5.014599 6.953588 1.103681 10.792182 3.824727 9.396367 2.435778 9.298975 5.263431 4.816128 6.016387 6.009251 7.786313 7.183411 1.782668 0.000000 5.121547 7.221637 4.946829 6.410740 4.147417 7.010352 4.611404 7.464187 5.088565 6.427762 2.767089 8.421161 2.178318 9.251905 3.379503 8.795369 5.839865 7.495317 1.104498 10.752206 2.627095 8.965189 3.658432 9.624789 6.297452 5.768222 6.683545 6.590813 8.290148 7.931263 1.777927 1.788386 0.000000 7.790586 5.548842 6.305930 4.878402 7.147204 4.291211 7.112614 4.438139 6.809883 5.425590 8.535538 3.011726 9.172767 2.172537 8.504201 3.181994 6.828647 5.637328 10.687423 1.107052 9.216478 3.120784 9.202048 3.369430 7.293034 7.482558 5.799697 6.571402 5.771277 5.801163 11.175278 11.119895 11.115235 0.000000 8.035519 6.248488 6.410745 4.927757 7.309782 4.626186 7.212616 4.108647 7.077253 5.897736 8.687894 3.452846 9.288620 2.180533 8.606624 2.689770 6.953039 5.014431 10.792141 1.103678 9.396571 3.825000 9.298650 2.435479 7.182935 7.785615 6.008565 6.016293 4.816116 5.263032 11.119858 11.256033 11.335659 1.782680 0.000000 7.221939 5.122271 6.410786 4.946835 7.010440 4.147654 7.464231 4.611149 6.427931 5.088914 8.421248 2.767461 9.251961 2.178317 8.795412 3.379161 7.495359 5.839407 10.752253 1.104504 8.965298 2.627787 9.624827 3.657862 7.931201 8.290264 6.590885 6.683110 5.767518 6.297092 11.115287 11.335744 11.138518 1.777921 1.788382 0.000000 0.5477978 0.2680810 0.1924575 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10453 LenP2D= 34164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.25D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.445420057947 -844.573074178858 -0.127654120910 -844.680244330583 -0.107170151726 -844.054546953124 0.625697377460 -844.788931590716 -0.734384637592 -844.837672963351 -0.048741372635 -844.838138891826 -0.000465928475 -844.838180902776 -0.000042010950 -844.838188586481 -0.000007683705 -844.838292463126 -0.000103876645 -844.838292409115 0.000000054011 -844.838292700340 -0.000000291226 -844.838292849392 -0.000000149052 -844.838292879964 -0.000000030572 -844.838292882468 -0.000000002503 -844.838292882510 -0.000000000042 -844.838292882489 0.000000000021 -844.838292882525 -0.000000000036 -844.838292883 18 8.417787235505e+02 -4.926316235797e+03 1.759850928475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24003275e-05 2.45060347e+00 2.49675367e-04 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 8 8 6 6 6 6 6 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 1 1 1 1 -0.018499646 -0.066201778 -0.052635158 0.018500282 -0.066223169 0.052611622 0.003008173 -0.001418167 -0.000242324 -0.003008456 -0.001420782 0.000243544 0.006916260 -0.008811363 -0.004948784 -0.006918044 -0.008812805 0.004941589 -0.001564317 0.006494640 0.001189487 0.001567502 0.006495552 -0.001191186 0.017773456 0.061056555 0.048128223 -0.017774044 0.061075799 -0.048105858 -0.006978078 -0.000503805 -0.000738234 0.006979062 -0.000503312 0.000738310 -0.006751423 -0.003187255 -0.004038959 0.006748373 -0.003189372 0.004050100 0.002708812 -0.000232421 0.000999523 -0.002711890 -0.000231313 -0.000998264 0.008415696 0.009314147 0.007297716 -0.008415292 0.009316413 -0.007293762 -0.012922884 -0.000275445 -0.000905015 0.012924376 -0.000275412 0.000906540 -0.000589838 -0.003138196 -0.000414907 0.000590545 -0.003136798 0.000415976 -0.002573793 0.003301799 0.001981272 0.002573831 0.003304139 -0.001978519 -0.000212498 0.004969879 -0.001890397 -0.003588105 0.000030633 0.001787691 0.001391402 -0.000330369 -0.000762578 -0.001391597 -0.000331093 0.000762424 0.003587956 0.000031260 -0.001787438 0.000212716 0.004969301 0.001892098 -0.000965605 -0.001926936 -0.003100410 -0.000299639 0.004027882 0.001350182 -0.002231812 -0.003168314 0.001893157 0.000958236 -0.001937842 0.003092881 0.000301087 0.004028962 -0.001345346 0.002239195 -0.003161013 -0.001905196 0.066223169 0.016499994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.858298727862 -844.858522088689 -0.000223360827 -844.858570209142 -0.000048120453 -844.858565333886 0.000004875256 -844.858570842442 -0.000005508557 -844.858570892540 -0.000000050098 -844.858570950657 -0.000000058118 -844.858570953824 -0.000000003167 -844.858570954003 -0.000000000179 -844.858570954005 -0.000000000001 -844.858570954005 0.000000000000 -844.858570954 11 8.406099544591e+02 -4.879414750151e+03 1.737139086129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V -18.764718 -18.764713 -9.992361 -9.992277 -9.938303 -9.938156 -9.936107 -9.936098 -9.931437 -9.931432 -9.928078 -9.928065 -9.919394 -9.919390 -9.917098 -9.917092 -9.904258 -9.904246 -9.902646 -9.902645 -0.967885 -0.944240 -0.816159 -0.793488 -0.744210 -0.731194 -0.716417 -0.703789 -0.653338 -0.647155 -0.634335 -0.631852 -0.613200 -0.568232 -0.549062 -0.533423 -0.517145 -0.479444 -0.461585 -0.459466 -0.430206 -0.428922 -0.420797 -0.398183 -0.397994 -0.385230 -0.384281 -0.382907 -0.380026 -0.377729 -0.375689 -0.373558 -0.364617 -0.362014 -0.356628 -0.345360 -0.341817 -0.335381 -0.331126 -0.324358 -0.319045 -0.311210 -0.308803 -0.295247 -0.255541 -0.239624 -0.233796 -0.226477 -0.210524 -0.193677 -0.136018 -0.075083 -0.070921 -0.028381 -0.027389 0.007270 0.066052 0.069221 0.082380 0.091091 0.093181 0.094306 0.095826 0.113039 0.127690 0.128368 0.130557 0.142168 0.143581 0.147294 0.150364 0.151829 0.162272 0.163225 0.166093 0.174505 0.176415 0.181957 0.190987 0.197227 0.204021 0.208664 0.218304 0.222542 0.226743 0.235127 0.236774 0.240991 0.243250 0.253533 0.255967 0.269350 0.270361 0.276870 0.282011 0.295410 0.295659 0.300260 0.304353 0.308474 0.318746 0.333253 0.340892 0.342730 0.352158 0.362150 0.362671 0.368587 0.375069 0.376475 0.376765 0.385371 0.396075 0.401902 0.407373 0.414233 0.424711 0.427333 0.436033 0.437460 0.447115 0.451792 0.466539 0.469135 0.471285 0.478734 0.494282 0.500860 0.504780 0.526174 0.526991 0.543791 0.557505 0.581028 0.584916 0.590831 0.600242 0.603048 0.630834 0.633772 0.635937 0.650203 0.657881 0.701965 0.717502 0.734399 0.766385 0.779525 0.791607 0.791689 0.826466 0.833259 0.849311 0.866961 0.875581 0.880002 0.884686 0.895402 0.921571 0.961978 0.982874 0.985467 0.991359 1.004247 1.022479 1.030115 1.039745 1.041846 1.048603 1.050767 1.074925 1.082111 1.082530 1.101543 1.109830 1.123961 1.155194 1.170694 1.181740 1.202973 1.213975 1.221062 1.245041 1.268081 1.285987 1.295713 1.312387 1.382584 1.413469 1.418907 1.652528 1.706517 22.262021 22.449282 22.508652 22.561638 22.565914 22.588876 22.595003 22.623042 22.633460 22.634433 22.637115 22.655172 22.699640 22.709616 22.716439 22.730302 22.792514 22.799475 41.527534 41.553114 29.116734 29.116857 15.954362 15.953361 15.953569 15.953243 15.954569 15.955559 15.955384 15.955907 15.951192 15.952674 15.953304 15.953807 15.952585 15.953273 15.954665 15.956015 15.955769 15.955927 2.556246 2.753151 1.489577 1.499218 1.527864 1.525076 1.545341 1.605095 1.493563 1.481754 1.457054 1.588243 1.578188 1.583487 1.527628 1.601091 1.473153 1.156373 1.699358 1.253686 1.230408 1.520387 1.296291 0.945524 1.131238 1.454805 1.193045 1.375436 1.199860 1.065027 1.423859 1.735250 1.894370 1.091879 1.128771 1.367950 1.287516 1.495342 1.400147 1.401733 1.324504 1.509448 1.527168 1.534988 1.222013 1.788623 1.329771 1.957894 1.306569 2.361257 1.920027 1.598246 1.462494 1.645373 1.571157 1.875158 1.686935 1.051270 1.180609 1.066784 1.221707 1.171636 1.562279 1.128018 1.081996 0.942971 1.112180 1.238999 1.194350 1.473992 1.084729 1.324174 1.005848 1.105244 1.182897 1.075107 1.280411 1.807561 1.484402 1.221354 1.593926 1.110763 1.738565 1.234517 1.286729 1.355106 1.452489 1.558654 1.676325 2.019873 1.262552 1.308272 1.463276 1.711553 1.596426 1.696296 1.658168 1.727357 1.415517 1.585026 1.815636 1.497327 1.933506 1.751433 2.208502 1.708533 1.826333 2.294438 1.950464 2.215657 1.816919 2.067857 1.882667 1.673514 1.845867 2.493673 1.965296 1.678752 2.185681 2.502317 1.959723 2.105914 2.405933 2.101198 1.519207 1.899421 1.982614 1.706373 2.816754 1.966739 2.051536 1.786226 2.308524 1.786938 3.242980 1.794294 2.562907 2.846732 2.634331 2.569499 2.909237 1.971116 2.540095 2.246223 2.178743 2.384090 2.334374 2.404005 2.238756 2.188415 2.423881 2.199550 2.557141 2.863499 2.907057 2.959302 2.682296 2.651959 2.627283 3.031771 2.742672 3.005874 2.998345 2.866282 2.714746 2.860690 2.858251 2.773215 2.816098 2.774274 2.602155 2.702069 2.665403 2.631912 2.744505 2.950500 2.827973 2.899491 3.055664 2.871871 3.154490 2.917618 2.723675 2.563473 2.755356 2.723492 2.766845 2.752840 2.980985 2.896569 5.142301 5.222649 57.415497 57.410654 57.420571 57.401873 57.416479 57.408805 57.401692 57.394925 57.401245 57.396758 57.400201 57.390388 57.403284 57.398375 57.395725 57.391735 57.379352 57.389762 105.845197 105.841321 8.406099544591D+02 PT5873.400S 2018-04-24T22:08:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C 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 H H H H -0.111766 -0.111766 0.101639 0.101641 0.255483 0.255469 0.306453 0.306434 -0.180496 -0.180493 -0.577028 -0.577107 0.503060 0.503013 -0.585999 -0.585856 -0.837611 -0.837611 -0.825676 -0.825676 0.283559 0.283561 0.250039 0.250035 0.229826 0.239736 0.248216 0.248216 0.239736 0.229825 0.235322 0.226657 0.238591 0.235301 0.226656 0.238619 0.00000 -9.93816 -9.93611 -9.93610 -9.93144 -9.93143 -9.92808 -9.92806 -9.91939 -9.91939 -9.91710 -9.91709 -9.90426 -9.90425 -9.90265 -9.90264 -0.96789 -0.94424 -0.81616 -0.79349 -0.74421 -0.73119 -0.71642 -0.70379 -0.65334 -0.64715 -0.63433 -0.63185 -0.61320 -0.56823 -0.54906 -0.53342 -0.51714 -0.47944 -0.46158 -0.45947 -0.43021 -0.42892 -0.42080 -0.39818 -0.39799 -0.38523 -0.38428 -0.38291 -0.38003 -0.37773 -0.37569 -0.37356 -0.36462 -0.36201 -0.35663 -0.34536 -0.34182 -0.33538 -0.33113 -0.32436 -0.31904 -0.31121 -0.30880 -0.29525 -0.25554 -0.23962 -0.23380 -0.22648 -0.21052 -0.19368 -0.13602 -0.07508 -0.07092 -0.02838 -0.02739 0.00727 0.06605 0.06922 0.08238 0.09109 0.09318 0.09431 0.09583 0.11304 0.12769 0.12837 0.13056 0.14217 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2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13257 0.85909 0.98226 0.86656 1.23684 1.12982 0.98515 0.37891 0.25845 0.32231 1.13257 0.85909 0.98226 0.86657 1.23680 1.12982 0.98519 0.37889 0.25842 0.32233 1.17434 0.81372 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0.90518 0.78410 0.15830 0.20633 0.24835 1.17439 0.81391 0.75102 0.58446 0.92042 0.90523 0.78404 0.15837 0.20637 0.24837 1.17418 0.81425 0.72106 0.75945 0.93758 0.88871 0.90790 0.23987 0.18276 0.19931 1.17418 0.81425 0.72106 0.75944 0.93758 0.88869 0.90792 0.23987 0.18274 0.19933 1.17418 0.81432 0.72339 0.73030 0.86823 0.93827 0.92868 0.14843 0.25051 0.23142 1.17418 0.81432 0.72339 0.73031 0.86823 0.93827 0.92869 0.14843 0.25050 0.23142 0.51034 0.19898 0.51034 0.19898 0.51613 0.24351 0.51614 0.24350 0.50930 0.26084 0.50883 0.25384 0.51085 0.24186 0.51085 0.24186 0.50883 0.25384 0.50930 0.26083 0.50616 0.25368 0.51079 0.26484 0.50851 0.25595 0.50616 0.25368 0.51079 0.26484 0.50850 0.25596 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 32 33 34 35 36 O O C C C C C 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 H H H H -0.151959 -0.151938 0.171120 0.171127 0.226558 0.226577 0.268512 0.268518 -0.184887 -0.184988 -0.563465 -0.563361 0.467821 0.467821 -0.546477 -0.546598 -0.825072 -0.825070 -0.807734 -0.807726 0.290681 0.290674 0.240360 0.240361 0.229866 0.237332 0.247294 0.247292 0.237332 0.229868 0.240167 0.224376 0.235539 0.240161 0.224373 0.235543 0.00000 8.48604274e-05 2.95727381e+00 4.40301006e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 7.5166 0.0011 7.5166 -91.5600 -129.4299 -119.2327 -0.0018 -2.6913 -0.0021 21.8475 -16.0224 -5.8252 -0.0018 -2.6913 -0.0021 0.0067 54.6994 0.0583 0.0071 -1.4949 0.0151 0.0014 -8.2609 0.0324 -1.3351 -4441.5439 -2485.4954 -377.1597 -0.0426 -11.0025 0.0277 -0.2212 -39.5379 -0.1823 -1173.1218 -918.2544 -449.4986 -0.0460 -75.0117 -0.0425 0 -844.858571 5.419E-9 2.28E-5 16.2430844,-11.9122272,-4.3308572,-0.0013647,-2.0009465,-0.001534 C01 [X(C18H16O2)] 0.0000849 2.9572738 0.0004403 @ 0.000030912 0.000035300 0.000006209 -0.000028145 0.000033456 -0.000022700 0.000058294 -0.000004855 -0.000033517 -0.000057927 -0.000002711 0.000032745 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-0.000002110 -0.000017996 0.000010737 -0.000000789 -0.000006594 -0.000000828 -0.000002792 -0.000009806 0.000006138 -0.000001533 0.000018046 -0.000010665 -0.000001018 0.000006334 0.000000765 -0.000003116 0.000010064 248.19139999999987 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s11;s12;s7s13;s8s14;s7;s8;s13;s14;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000282414 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s11;s12;s7s13;s8s14;s7;s8;s13;s14;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-585.inp" -scrdir="/scratch/" chk=000282414-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 000282414 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 16 16 12 12 12 12 12 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 1 1 1 1 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 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 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 0 1 1 1 1 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 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| 0.000123 0.000026 0.012508 0.003185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.8071374355 232 544 232 70 70 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 36 36 36 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 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s11;s12;s7s13;s8s14;s7;s8;s13;s14;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865847 0.000000 3.701643 4.132389 0.000000 4.132473 3.701623 1.493893 0.000000 2.430986 3.683402 1.437664 2.512575 0.000000 3.683475 2.430996 2.512577 1.437669 2.927600 0.000000 4.871689 5.425534 1.430011 2.591245 2.447344 3.786025 0.000000 5.425677 4.871709 2.591245 1.430008 3.786033 2.447346 3.219265 0.000000 1.262391 2.444851 2.539252 2.910934 1.489101 2.568427 3.803186 4.257503 0.000000 2.444839 1.262390 2.910941 2.539257 2.568425 1.489103 4.257506 3.803187 1.548977 0.000000 2.880947 4.788520 2.488936 3.823938 1.412395 4.333559 2.842771 4.989189 2.481987 3.822398 0.000000 4.788627 2.881017 3.823933 2.488937 4.333559 1.412391 4.989168 2.842775 3.822403 2.481984 5.741878 0.000000 4.293599 5.991168 2.892592 4.379791 2.457401 5.201525 2.497763 5.327946 3.788963 4.964095 1.413542 6.596229 0.000000 5.991311 4.293677 4.379789 2.892593 5.201530 2.457400 5.327930 2.497764 4.964099 3.788963 6.596239 1.413548 7.266809 0.000000 5.069701 6.198773 2.455688 3.860616 2.781713 4.934066 1.422186 4.571037 4.251529 5.082809 2.411176 6.237188 1.414310 6.690185 0.000000 6.198936 5.069756 3.860617 2.455688 4.934076 2.781712 4.571031 1.422191 5.082810 4.251528 6.237210 2.411178 6.690199 1.414305 5.953256 0.000000 6.239730 6.298859 2.605005 3.143495 3.866141 4.389756 1.522039 3.242488 5.083036 5.193718 4.347440 5.310470 3.842955 5.326478 2.511082 4.415404 0.000000 6.299056 6.239767 3.143509 2.605009 4.389792 3.866152 3.242502 1.522037 5.193738 5.083052 5.310529 4.347450 5.326530 3.842953 4.415437 2.511080 3.046839 0.000000 5.268191 7.268276 4.407510 5.891913 3.853859 6.687162 3.884964 6.799189 5.032136 6.326905 2.555384 8.090087 1.516588 8.779859 2.558610 8.179279 5.060726 6.658938 0.000000 7.268405 5.268274 5.891915 4.407514 6.687162 3.853852 6.799185 3.884974 6.326897 5.032122 8.090092 2.555379 8.779861 1.516588 8.179273 2.558615 6.658906 5.060728 10.293843 0.000000 2.528365 4.903574 3.462507 4.664120 2.155229 4.936807 3.936001 5.887654 2.643247 4.132267 1.095954 6.310856 2.192209 7.290696 3.419788 7.062433 5.436012 6.280156 2.795588 8.747856 0.000000 4.903666 2.528471 4.664116 3.462509 4.936807 2.155226 5.887630 3.936006 4.132278 2.643245 6.310853 1.095954 7.290681 2.192215 7.062407 3.419791 6.280089 5.436025 8.747851 2.795575 6.738343 0.000000 6.143478 7.224359 3.440287 4.746717 3.877873 5.890843 2.165102 5.274521 5.341239 6.124147 3.405462 7.137348 2.167572 7.477988 1.098153 6.642397 2.657764 4.907573 2.756904 8.932426 4.331110 7.997369 0.000000 7.224548 6.143545 4.746717 3.440285 5.890857 3.877872 5.274513 2.165105 6.124152 5.341238 7.137378 3.405465 7.478008 2.167567 6.642398 1.098152 4.907537 2.657758 8.932436 2.756910 7.997406 4.331115 7.226149 0.000000 6.958087 7.175651 3.298530 3.749522 4.559350 5.113411 2.196969 3.497629 5.834357 6.015825 4.951750 5.955968 4.305332 5.772836 2.942362 4.656604 1.105581 2.797080 5.388534 7.051505 6.044626 6.988523 2.858404 4.936014 0.000000 6.773454 6.810425 3.355909 4.032107 4.434243 5.134472 2.154186 4.262990 5.660845 5.795329 4.709453 6.063668 4.023784 6.156124 2.684053 5.352300 1.105401 4.133286 5.056103 7.440121 5.756366 6.960685 2.516506 5.846941 1.776899 0.000000 6.334051 5.911255 2.747060 2.748725 4.124435 3.868322 2.190166 2.661305 5.101481 4.881571 4.896211 4.567251 4.653165 4.455718 3.435481 3.605634 1.100985 2.792768 5.979312 5.705470 5.956758 5.541338 3.721996 4.095826 1.785673 1.782125 0.000000 5.911457 6.334094 2.748764 2.747074 3.868380 4.124458 2.661365 2.190164 4.881603 5.101510 4.567340 4.896228 4.455809 4.653165 3.605715 3.435478 2.792831 1.100984 5.705533 5.979312 5.541432 5.956779 4.095916 3.721986 2.467964 3.868786 2.943430 0.000000 6.810735 6.773584 4.032152 3.355931 5.134560 4.434281 4.263027 2.154186 5.795399 5.660895 6.063790 4.709485 6.156230 4.023783 5.352369 2.684039 4.133285 1.105400 7.440208 5.056088 6.960825 5.756407 5.847009 2.516472 3.768000 5.212987 3.868708 1.782126 0.000000 7.175769 6.958043 3.749492 3.298508 5.113397 4.559331 3.497586 2.196966 6.015805 5.834340 5.955967 4.951736 5.772827 4.305325 4.656574 2.942369 2.797021 1.105581 7.051476 5.388551 6.988530 6.044611 4.935986 2.858423 2.343160 3.767945 2.467854 1.785672 1.776896 0.000000 5.549723 7.791121 4.878342 6.305890 4.291577 7.147414 4.437703 7.112375 5.426225 6.810375 3.012286 8.535724 2.172530 9.172769 3.181445 8.504024 5.636669 6.828187 1.107055 10.687428 3.121792 9.216799 3.368539 9.201763 5.800307 5.770588 6.570855 5.799209 7.482184 7.292362 0.000000 6.248114 8.034950 4.927807 6.410822 4.626094 7.309677 4.108781 7.212888 5.897523 7.076989 3.452695 8.687793 2.180538 9.288667 2.689944 8.606846 5.014600 6.953589 1.103681 10.792182 3.824727 9.396367 2.435778 9.298976 5.263432 4.816129 6.016388 6.009252 7.786313 7.183412 1.782668 0.000000 5.121546 7.221636 4.946828 6.410739 4.147417 7.010351 4.611404 7.464187 5.088565 6.427762 2.767089 8.421161 2.178318 9.251904 3.379503 8.795369 5.839865 7.495318 1.104498 10.752205 2.627094 8.965189 3.658432 9.624788 6.297452 5.768222 6.683545 6.590814 8.290148 7.931263 1.777927 1.788386 0.000000 7.790586 5.548841 6.305930 4.878402 7.147203 4.291211 7.112614 4.438139 6.809882 5.425590 8.535537 3.011726 9.172766 2.172537 8.504201 3.181993 6.828647 5.637328 10.687423 1.107051 9.216478 3.120784 9.202048 3.369430 7.293034 7.482557 5.799697 6.571401 5.771277 5.801163 11.175277 11.119895 11.115234 0.000000 8.035518 6.248488 6.410745 4.927757 7.309782 4.626186 7.212616 4.108646 7.077252 5.897736 8.687893 3.452846 9.288619 2.180532 8.606624 2.689769 6.953039 5.014430 10.792140 1.103678 9.396571 3.825000 9.298650 2.435479 7.182935 7.785615 6.008565 6.016292 4.816116 5.263032 11.119857 11.256033 11.335659 1.782679 0.000000 7.221940 5.122272 6.410787 4.946836 7.010441 4.147655 7.464231 4.611149 6.427931 5.088914 8.421248 2.767462 9.251961 2.178318 8.795412 3.379161 7.495359 5.839407 10.752253 1.104504 8.965298 2.627788 9.624828 3.657862 7.931201 8.290264 6.590885 6.683110 5.767517 6.297092 11.115287 11.335745 11.138518 1.777920 1.788382 0.000000 C18H16O2 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 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s5;s6;s11;s12;s7s13;s8s14;s7;s8;s13;s14;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5477977 0.2680810 0.1924575 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= 11628 NPrTT= 59808 LenC2= 10453 LenP2D= 34164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.25D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.481666999640 -844.591800975259 -0.110133975619 -844.662826952067 -0.071025976808 -844.185157223990 0.477669728076 -844.829426682581 -0.644269458590 -844.857362069144 -0.027935386564 -844.858442779935 -0.001080710791 -844.858491145506 -0.000048365571 -844.858507300652 -0.000016155146 -844.858571810147 -0.000064509496 -844.858570443441 0.000001366706 -844.858572310316 -0.000001866875 -844.858572300635 0.000000009681 -844.858572320130 -0.000000019496 -844.858572321562 -0.000000001432 -844.858572321657 -0.000000000095 -844.858572321680 -0.000000000022 -844.858572321695 -0.000000000015 -844.858572322 18 8.406099699112e+02 -4.879414836142e+03 1.737139156474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605148. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 7.70D+02 1.57D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.17D+02 2.04D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.21D-01 6.68D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.49D-04 1.72D-03. 75 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 7.09D-08 2.65D-05. 13 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.35D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.87D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.349 -0.002 228.900 -3.564 0.000 111.437 544.046 0.000 542.807 -11.018 0.002 198.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3020.900S 2018-04-24T22:21:33.000+02:00 -18.76472 -18.76471 -9.99236 -9.99228 -9.93830 -9.93815 -9.93611 -9.93610 -9.93144 -9.93143 -9.92808 -9.92806 -9.91939 -9.91939 -9.91710 -9.91709 -9.90426 -9.90425 -9.90265 -9.90264 -0.96789 -0.94424 -0.81616 -0.79349 -0.74421 -0.73119 -0.71642 -0.70379 -0.65334 -0.64715 -0.63433 -0.63185 -0.61320 -0.56823 -0.54906 -0.53342 -0.51714 -0.47944 -0.46158 -0.45947 -0.43021 -0.42892 -0.42080 -0.39818 -0.39799 -0.38523 -0.38428 -0.38291 -0.38003 -0.37773 -0.37569 -0.37356 -0.36462 -0.36201 -0.35663 -0.34536 -0.34182 -0.33538 -0.33113 -0.32436 -0.31904 -0.31121 -0.30880 -0.29525 -0.25554 -0.23962 -0.23380 -0.22648 -0.21052 -0.19368 -0.13602 -0.07508 -0.07092 -0.02838 -0.02739 0.00727 0.06605 0.06922 0.08238 0.09109 0.09318 0.09431 0.09583 0.11304 0.12769 0.12837 0.13056 0.14217 0.14358 0.14730 0.15037 0.15183 0.16227 0.16322 0.16610 0.17451 0.17642 0.18196 0.19099 0.19723 0.20402 0.20867 0.21831 0.22254 0.22675 0.23513 0.23678 0.24099 0.24325 0.25353 0.25598 0.26935 0.27037 0.27687 0.28202 0.29541 0.29567 0.30026 0.30435 0.30848 0.31875 0.33325 0.34089 0.34273 0.35216 0.36216 0.36268 0.36859 0.37507 0.37647 0.37676 0.38537 0.39608 0.40190 0.40737 0.41424 0.42472 0.42733 0.43603 0.43746 0.44711 0.45180 0.46654 0.46914 0.47129 0.47874 0.49430 0.50087 0.50478 0.52617 0.52700 0.54380 0.55751 0.58103 0.58492 0.59083 0.60025 0.60305 0.63084 0.63377 0.63594 0.65020 0.65788 0.70197 0.71750 0.73440 0.76638 0.77952 0.79161 0.79169 0.82646 0.83326 0.84931 0.86696 0.87558 0.88000 0.88469 0.89540 0.92158 0.96198 0.98287 0.98547 0.99136 1.00425 1.02248 1.03011 1.03975 1.04184 1.04862 1.05077 1.07493 1.08212 1.08253 1.10154 1.10983 1.12396 1.15520 1.17069 1.18175 1.20297 1.21396 1.22108 1.24504 1.26808 1.28599 1.29571 1.31239 1.38259 1.41347 1.41891 1.65253 1.70651 22.26202 22.44928 22.50865 22.56164 22.56591 22.58888 22.59500 22.62304 22.63346 22.63443 22.63712 22.65517 22.69964 22.70962 22.71644 22.73030 22.79252 22.79948 41.52753 41.55311 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 32 33 34 35 36 O O C C C C C 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 H H H H -0.151958 -0.151937 0.171193 0.171201 0.226557 0.226577 0.268419 0.268425 -0.184889 -0.184991 -0.563493 -0.563390 0.467845 0.467846 -0.546466 -0.546587 -0.825072 -0.825071 -0.807736 -0.807729 0.290683 0.290675 0.240361 0.240362 0.229870 0.237337 0.247306 0.247303 0.237336 0.229872 0.240164 0.224376 0.235537 0.240158 0.224373 0.235541 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 20 O O C C C C C C C C C C C C C C C C C C -0.151958 -0.151937 0.171193 0.171201 0.226557 0.226577 0.268419 0.268425 -0.184889 -0.184991 -0.272810 -0.272714 0.467845 0.467846 -0.306105 -0.306225 -0.110560 -0.110559 -0.107659 -0.107656 0.00000 -1.20527242e-04 -2.95725333e+00 -1.22561916e-04 3.01348621e+02 -2.27491256e-03 2.28900391e+02 -3.56413853e+00 6.42367108e-05 1.11436569e+02 -6.6240 -0.0005 -0.0004 0.0006 3.5832 9.0606 43.5744 57.5613 59.5693 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5666 57.5596 59.5373 60.5842 93.1397 114.7734 158.4996 178.6275 191.3403 209.7754 212.9810 229.0285 234.6474 240.7958 267.3807 293.3733 331.4575 342.5272 355.2134 377.8927 378.5024 422.9263 458.4831 485.5936 500.3845 503.0670 525.0618 544.6163 547.8034 562.2709 583.2270 653.5787 656.8386 722.8210 739.0585 770.7259 819.9972 846.7538 885.0147 888.7178 934.2755 939.0973 951.5344 962.5167 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