Gaussian 09 GINC-KIMIK2064 CBGUSER 000251094 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.19569999999976 0 1 AuxInfo=1/0/N:24,25,21,16,22,14,19,11,13,15,8,9,17,10,20,18,12,23,7,5,2,4,6,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:42OOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8s10;s4s7s9;s8;s8;s9;s9;s1s15;s2s13;s14;s5s18s19;s16;s17s21;s3s6s10;s1;s3;s11;s7;s13;s14;s15;s16;s19;s21;s22;s2;s5;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3420.inp" -scrdir="/scratch/" chk=000251094.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 000251094 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 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 2 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 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 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 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 18 19 19 21 21 22 24 24 24 25 25 25 17 24 18 35 23 25 12 20 36 23 10 12 27 11 13 14 12 15 16 11 23 26 18 28 19 29 17 30 21 31 22 20 20 32 22 33 34 37 38 39 40 41 42 1.3747 1.449 1.3808 0.9884 1.3782 1.4556 1.2114 1.3703 0.999 1.2026 1.4236 1.417 1.0234 1.4688 1.4083 1.4035 1.502 1.392 1.4026 1.3475 1.5089 1.0945 1.3904 1.0915 1.3986 1.0896 1.4115 1.0893 1.3971 1.0895 1.4016 1.4189 1.397 1.0895 1.3984 1.0912 1.0856 1.0934 1.0938 1.0988 1.0945 1.097 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 17 18 23 20 10 10 12 11 11 13 12 12 15 7 7 11 8 8 10 4 4 7 8 8 18 8 8 19 9 9 17 9 9 21 1 1 15 2 2 13 14 14 20 5 5 18 16 16 22 17 17 21 3 3 6 1 1 1 37 37 38 3 3 3 40 40 41 1 2 3 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 35 25 36 12 27 27 13 14 14 15 16 16 11 23 23 10 26 26 7 9 9 18 28 28 19 29 29 17 30 30 21 31 31 15 22 22 13 20 20 20 32 32 18 19 19 22 33 33 21 34 34 6 10 10 37 38 39 38 39 39 40 41 42 41 42 42 117.9613 111.3367 115.7592 110.6588 124.8824 115.9902 119.1126 120.4172 119.3411 120.2199 119.9822 118.5993 121.4044 121.081 116.4547 122.4037 125.0069 114.0478 120.9446 121.9285 125.2501 112.8163 118.7973 120.074 121.1284 120.904 119.935 119.157 118.0189 122.4202 119.5459 119.3568 120.1582 120.4787 112.4578 125.7897 121.7502 124.3305 114.5924 121.077 119.2156 121.3683 119.4161 122.5678 117.6471 119.7849 120.9148 119.6547 119.4303 118.5541 121.462 119.983 123.4202 108.5258 127.931 110.3698 110.3833 101.586 112.1533 110.9881 110.8842 110.0431 108.4952 102.6806 110.8528 112.598 111.8046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 17 17 17 35 35 25 25 23 23 23 36 36 12 12 27 27 10 10 27 27 13 13 14 14 11 11 14 14 11 11 13 13 15 15 16 16 12 12 16 16 12 12 15 15 7 7 23 23 7 7 11 11 8 8 28 28 8 8 29 29 9 9 30 30 9 9 31 31 1 1 15 15 2 2 13 13 14 14 32 32 16 16 33 33 1 1 1 1 1 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 17 17 24 24 24 18 18 23 23 25 25 25 20 20 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 23 23 23 23 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22 22 15 22 37 38 39 13 20 6 10 40 41 42 18 19 11 23 11 23 4 9 4 9 10 26 10 26 18 28 18 28 19 29 19 29 4 7 4 7 17 30 17 30 21 31 21 31 8 26 8 26 3 6 3 6 2 20 2 20 20 32 20 32 1 22 1 22 22 33 22 33 21 34 21 34 5 19 5 19 5 18 5 18 17 34 17 34 178.1348 -2.4085 63.2552 -61.2909 -178.961 0.806 -179.3008 -10.5864 173.1618 54.8748 -66.564 174.9641 0.9566 -179.2255 -174.3011 8.4645 4.2833 -172.9511 0.3313 179.552 -178.2122 1.0085 -52.1687 128.1519 129.526 -50.1535 -178.3975 1.747 -0.1071 -179.9626 178.6951 -2.0405 0.3864 179.6508 -116.206 64.6039 62.443 -116.7471 178.5708 -0.0104 -0.0395 -178.6207 -178.7089 0.3795 -0.0799 179.0085 179.5098 -0.8315 -3.423 176.2357 -95.2857 88.6809 87.5197 -88.5137 179.7576 -0.129 -0.3884 179.7249 -0.4207 179.4585 -179.6907 0.1885 179.7524 0.2706 -1.6244 178.8939 -0.0259 179.817 -179.1113 0.7315 -179.7828 0.5638 -0.3732 179.9734 0.0092 -179.805 179.9062 0.0921 -179.641 0.1822 0.4774 -179.6994 0.2466 179.9053 -179.5966 0.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13258 LenP2D= 41033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.87D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00252 0.00287 0.00427 0.00813 0.00959 0.01177 0.01421 0.01678 0.01709 0.01772 0.01808 0.01929 0.01975 0.01976 0.02007 0.02023 0.02040 0.02048 0.02075 0.02077 0.02079 0.02081 0.02087 0.02106 0.02118 0.02121 0.02125 0.02142 0.02161 0.02246 0.02662 0.03908 0.04634 0.05992 0.09937 0.10132 0.10599 0.10617 0.13790 0.14659 0.15418 0.15514 0.15807 0.15934 0.15983 0.15997 0.15998 0.16003 0.16013 0.16029 0.16038 0.16048 0.16213 0.16305 0.16698 0.20203 0.20977 0.21964 0.22143 0.22373 0.22703 0.23393 0.23551 0.23726 0.23906 0.24484 0.24729 0.24765 0.24874 0.25207 0.25481 0.26162 0.26749 0.28463 0.29867 0.32241 0.33639 0.33819 0.33997 0.34087 0.34285 0.34300 0.34364 0.34407 0.34440 0.34689 0.34743 0.34851 0.34868 0.34879 0.35091 0.35435 0.37523 0.38674 0.39628 0.40548 0.41222 0.41627 0.42275 0.43068 0.43763 0.43938 0.44390 0.44777 0.45007 0.45499 0.45755 0.45919 0.46715 0.47473 0.47953 0.49595 0.49908 0.50558 0.51757 0.52771 0.66924 0.86741 0.99938 RFO step: Lambda=-1.10715907D-07. 1 2 3 0.00158826 0.00000108 0.00000000 0.00000056 0.00000003 0.00000003 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 R39 R40 R41 R42 R43 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 A67 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 2.64979 2.77009 2.67438 1.86462 2.63535 2.80583 2.40146 2.63582 1.87870 2.36403 2.68929 2.64239 1.93162 2.77190 2.69928 2.69840 2.83865 2.67222 2.68449 2.59818 2.85274 2.08342 2.64499 2.06777 2.66166 2.07166 2.67670 2.07033 2.65832 2.06684 2.67760 2.68858 2.65869 2.06643 2.67489 2.06996 2.06713 2.09258 2.09232 2.07795 2.08536 2.08303 2.07706 2.05348 1.95368 1.99562 1.89668 2.16712 2.04808 2.06298 2.18459 2.04241 2.05614 2.14165 2.05036 2.09105 2.07540 1.96719 2.22963 2.32085 1.96582 1.99515 2.11941 2.14094 2.02265 2.09210 2.09149 2.09856 2.12903 2.07834 2.07576 2.09511 2.13774 2.04878 2.08887 2.06968 2.12461 2.00598 2.17668 2.10050 2.18010 1.97822 2.12478 2.08728 2.12145 2.07445 2.10121 2.10510 2.07682 2.11266 2.09076 2.07977 2.07799 2.11463 2.09050 2.15481 1.96767 2.16060 1.94284 1.94211 1.83366 1.91432 1.91452 1.91486 1.93534 1.89722 1.82913 1.91046 1.94910 1.94095 3.11697 -0.01640 1.07962 -1.06152 -3.13255 0.02202 -3.13368 -0.20589 2.95049 1.06669 -1.03425 -3.11083 0.00410 3.13487 -2.73701 0.55097 0.29500 -2.70021 0.06402 -3.09758 -2.96712 0.15447 -0.26143 2.94084 2.89048 -0.19044 3.13122 -0.05905 -0.02075 3.07216 -3.13104 -0.00085 0.02008 -3.13291 -2.73432 0.42755 0.38995 -2.73136 3.14157 0.06143 0.01769 -3.06245 3.13947 -0.00961 -0.01892 3.11519 -3.03050 0.04964 -0.05990 3.02024 -2.11529 1.04116 1.18850 -1.93824 3.13397 0.00760 0.04125 -3.08512 -0.00561 3.13638 -3.13582 0.00616 -3.13716 -0.00340 -0.05395 3.07981 0.00590 -3.13568 -3.12796 0.01365 3.12340 -0.00672 -0.00955 -3.13967 0.01023 -3.12071 3.13823 0.00729 -3.13916 -0.00824 0.00205 3.13297 0.00830 3.13859 -3.13330 -0.00302 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00006 0.00003 0.00003 0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00005 -0.00005 0.00010 0.00010 -0.00005 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00060 0.00005 -0.00044 0.00022 0.00019 0.00026 0.00005 0.00011 0.00042 -0.00013 0.00011 -0.00044 -0.00012 0.00001 -0.00007 0.00006 0.00045 0.00006 0.00030 -0.00010 -0.00020 -0.00015 -0.00003 0.00002 -0.00040 -0.00042 0.00003 0.00002 -0.00053 -0.00038 -0.00004 0.00011 0.00017 0.00002 0.00004 -0.00011 0.00004 0.00005 -0.00001 0.00000 2.64978 2.77007 2.67437 1.86460 2.63542 2.80588 2.40141 2.63580 1.87872 2.36402 2.68934 2.64242 1.93163 2.77191 2.69928 2.69838 2.83854 2.67218 2.68450 2.59825 2.85265 2.08342 2.64498 2.06784 2.66163 2.07166 2.67668 2.07033 2.65830 2.06685 2.67762 2.68855 2.65871 2.06643 2.67489 2.06995 2.06713 2.09257 2.09231 2.07795 2.08534 2.08300 2.07708 2.05344 1.95372 1.99575 1.89677 2.16688 2.04822 2.06305 2.18457 2.04235 2.05622 2.14175 2.05025 2.09107 2.07524 1.96716 2.22984 2.32104 1.96577 1.99504 2.11943 2.14094 2.02263 2.09203 2.09132 2.09881 2.12899 2.07833 2.07580 2.09509 2.13774 2.04880 2.08889 2.06961 2.12466 2.00596 2.17667 2.10052 2.18014 1.97816 2.12480 2.08727 2.12146 2.07445 2.10122 2.10508 2.07683 2.11263 2.09076 2.07979 2.07799 2.11460 2.09054 2.15468 1.96789 2.16051 1.94279 1.94208 1.83367 1.91433 1.91454 1.91490 1.93530 1.89724 1.82919 1.91047 1.94910 1.94090 3.11670 -0.01625 1.07955 -1.06154 -3.13262 0.02062 -3.13456 -0.20551 2.95094 1.06802 -1.03293 -3.10949 0.00398 3.13459 -2.73675 0.55106 0.29509 -2.70029 0.06370 -3.09807 -2.96727 0.15414 -0.26216 2.93946 2.88999 -0.19157 3.13150 -0.05845 -0.02073 3.07250 -3.13117 -0.00103 0.02018 -3.13286 -2.73467 0.42737 0.39005 -2.73109 -3.14137 0.06184 0.01747 -3.06251 3.13932 -0.00992 -0.01863 3.11531 -3.03110 0.04969 -0.06034 3.02045 -2.11509 1.04141 1.18855 -1.93813 3.13438 0.00747 0.04136 -3.08556 -0.00573 3.13638 -3.13589 0.00622 -3.13671 -0.00334 -0.05365 3.07971 0.00570 -3.13583 -3.12799 0.01367 3.12300 -0.00714 -0.00952 -3.13966 0.00970 -3.12109 3.13819 0.00740 -3.13899 -0.00823 0.00209 3.13286 0.00834 3.13864 -3.13331 -0.00301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000019 0.007303 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461418e-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 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 18 19 19 21 21 22 24 24 24 25 25 25 17 24 18 35 23 25 12 20 36 23 10 12 27 11 13 14 12 15 16 11 23 26 18 28 19 29 17 30 21 31 22 20 20 32 22 33 34 37 38 39 40 41 42 1.4022 1.4659 1.4152 0.9867 1.3946 1.4848 1.2708 1.3948 0.9942 1.251 1.4231 1.3983 1.0222 1.4668 1.4284 1.4279 1.5021 1.4141 1.4206 1.3749 1.5096 1.1025 1.3997 1.0942 1.4085 1.0963 1.4165 1.0956 1.4067 1.0937 1.4169 1.4227 1.4069 1.0935 1.4155 1.0954 1.0939 1.1073 1.1072 1.0996 1.1035 1.1023 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 A67 17 18 23 20 10 10 12 11 11 13 12 12 15 7 7 11 8 8 10 4 4 7 8 8 18 8 8 19 9 9 17 9 9 21 1 1 15 2 2 13 14 14 20 5 5 18 16 16 22 17 17 21 3 3 6 1 1 1 37 37 38 3 3 3 40 40 41 1 2 3 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 35 25 36 12 27 27 13 14 14 15 16 16 11 23 23 10 26 26 7 9 9 18 28 28 19 29 29 17 30 30 21 31 31 15 22 22 13 20 20 20 32 32 18 19 19 22 33 33 21 34 34 6 10 10 37 38 39 38 39 39 40 41 42 41 42 42 117.6556 111.9376 114.3404 108.6717 124.1668 117.3464 118.1998 125.1676 117.0216 117.8084 122.7073 117.4768 119.8085 118.9114 112.7119 127.7482 132.9748 112.6332 114.3138 121.4334 122.6671 115.889 119.8686 119.8335 120.2388 121.9847 119.0799 118.9323 120.041 122.4837 117.3863 119.6837 118.5838 121.7311 114.9341 124.7146 120.3497 124.9105 113.3434 121.741 119.5922 121.5503 118.8575 120.3906 120.6135 118.993 121.0463 119.7917 119.1619 119.0603 121.1596 119.7768 123.4616 112.739 123.7935 111.3166 111.2744 105.0612 109.6822 109.6939 109.7133 110.8866 108.7027 104.8014 109.4611 111.6754 111.2085 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 24 17 17 17 35 35 25 25 23 23 23 36 36 12 12 27 27 10 10 27 27 13 13 14 14 11 11 14 14 11 11 13 13 15 15 16 16 12 12 16 16 12 12 15 15 7 7 23 23 7 7 11 11 8 8 28 28 8 8 29 29 9 9 30 30 9 9 31 31 1 1 15 15 2 2 13 13 14 14 32 32 16 16 33 1 1 1 1 1 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 17 17 24 24 24 18 18 23 23 25 25 25 20 20 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 23 23 23 23 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22 15 22 37 38 39 13 20 6 10 40 41 42 18 19 11 23 11 23 4 9 4 9 10 26 10 26 18 28 18 28 19 29 19 29 4 7 4 7 17 30 17 30 21 31 21 31 8 26 8 26 3 6 3 6 2 20 2 20 20 32 20 32 1 22 1 22 22 33 22 33 21 34 21 34 5 19 5 19 5 18 5 18 17 34 17 178.5892 -0.9396 61.8576 -60.8203 -179.482 1.2616 -179.5465 -11.7969 169.0508 61.1171 -59.2582 -178.2373 0.235 179.6147 -156.8192 31.5682 16.9021 -154.7105 3.6683 -177.4781 -170.0034 8.8502 -14.9787 168.4976 165.6121 -10.9116 179.4059 -3.3831 -1.1891 176.0219 -179.3955 -0.0484 1.1505 -179.5024 -156.665 24.4969 22.3426 -156.4955 -180.0012 3.5198 1.0135 -175.4655 179.8785 -0.5504 -1.0839 178.4872 -173.6346 2.8444 -3.4323 173.0467 -121.197 59.6539 68.0959 -111.0531 179.563 0.4354 2.3634 -176.7641 -0.3214 179.7011 -179.6694 0.353 -179.7462 -0.1951 -3.091 176.4602 0.3382 -179.6611 -179.2189 0.7818 178.9577 -0.3852 -0.5471 -179.89 0.5863 -178.8033 179.8071 0.4175 -179.8605 -0.4723 0.1176 179.5059 0.4757 179.8278 -179.525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 326.19569999999976 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10.106187 4.335591 4.355582 12.603898 2.492500 0.000000 11.837873 0.986712 4.232542 7.304123 3.676229 5.453761 6.881203 4.009264 9.125096 5.466259 5.104526 7.651925 2.595416 4.718131 9.757130 10.053800 11.172672 2.004956 4.428833 3.232091 11.421378 11.945664 4.919240 13.300957 4.502965 6.062296 7.484625 2.454210 5.804519 9.312342 9.782743 5.365024 12.185845 13.035567 0.000000 12.960678 2.140432 6.700859 9.493817 0.994166 7.648251 8.407102 4.660827 10.847272 7.042049 6.118761 9.503087 3.845329 4.388087 11.186486 11.951813 12.552762 2.449530 3.246022 1.954929 13.226612 13.517831 7.054984 14.402673 7.358480 6.708555 8.684609 4.543618 5.357258 10.545063 11.870317 3.617811 14.094454 14.567327 3.099412 0.000000 2.134277 13.796205 10.186102 7.582475 14.228350 9.169792 6.877031 10.177279 5.148450 8.258997 8.783703 6.552439 11.313005 10.553604 4.102965 5.206291 2.782945 12.583843 11.922213 12.882448 4.242956 2.881689 9.148288 1.107345 11.072625 8.148793 6.241344 11.281080 9.862596 4.515790 6.244542 12.341229 4.766696 2.380153 13.706515 14.781243 0.000000 2.133648 13.887143 10.121856 7.452772 14.517156 8.776794 6.984846 10.446585 5.126016 8.350460 9.054283 6.525464 11.464098 10.956182 4.083514 5.180706 2.774912 12.756517 12.317686 13.167629 4.225746 2.878952 8.998137 1.107206 10.830612 8.587950 6.495723 11.335661 10.373800 4.471911 6.211413 12.816438 4.750688 2.393945 13.720804 14.999250 1.810525 0.000000 2.048314 13.725662 10.436849 8.087125 14.022738 9.107716 7.093719 10.140711 5.721269 8.382714 8.832504 6.981778 11.294923 10.422402 4.424086 6.114878 3.328560 12.499758 11.734053 12.720003 5.371165 3.964145 9.246592 1.099602 11.326381 8.205931 6.390698 11.339636 9.708447 4.451060 7.203246 12.095653 6.058603 3.685155 13.687090 14.601613 1.804443 1.804544 0.000000 9.715935 4.998551 2.142585 4.394558 7.385412 2.656847 5.115133 5.013757 6.582349 4.174486 4.946568 5.179441 4.182355 6.381568 7.480644 7.230796 8.807904 5.034410 6.978020 6.405957 8.587898 9.310558 2.725636 11.091254 1.103528 6.010597 6.057228 3.147250 7.146271 7.333725 6.812408 8.062944 9.219120 10.376019 4.178157 7.073546 11.573730 11.218132 11.670198 0.000000 8.880026 6.373836 2.114058 3.089638 8.633429 2.746933 4.540752 5.603162 5.456583 4.012434 5.101551 4.156953 5.101455 7.030881 6.569576 5.834476 7.800638 6.197110 7.871089 7.518351 7.185488 8.078461 2.677869 10.177682 1.102291 6.025423 5.559867 4.069825 7.621447 6.675998 5.261373 8.951785 7.697313 9.119764 5.599831 8.424858 10.568805 10.236203 10.885754 1.800930 0.000000 10.176974 5.193452 2.060706 4.339840 7.621242 3.790719 5.370989 5.261816 6.723562 4.470891 5.173636 5.301164 4.423437 6.633780 7.825215 7.156205 9.124165 5.269899 7.233298 6.652503 8.549766 9.453900 3.304565 11.526547 1.099132 6.176307 6.342176 3.343257 7.395644 7.848274 6.542127 8.319769 9.058205 10.517727 4.349958 7.292385 11.849911 11.698935 12.203732 1.822593 1.816516 0.000000 0.4431441 0.0822286 0.0719250 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13113 LenP2D= 40459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.43D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1200.20478498101 -1200.34635388979 -0.141568908774 -1200.46850996614 -0.122156076354 -1199.71162686358 0.756883102564 -1200.61115281200 -0.899525948426 -1200.66990562424 -0.058752812236 -1200.67481654067 -0.004910916429 -1200.67515013423 -0.000333593558 -1200.67517992406 -0.000029789837 -1200.67519195939 -0.000012035322 -1200.67525196300 -0.000060003613 -1200.67525795951 -0.000005996510 -1200.67525651195 0.000001447558 -1200.67525823506 -0.000001723105 -1200.67525825338 -0.000000018321 -1200.67525825454 -0.000000001164 -1200.67525825466 -0.000000000115 -1200.67525825468 -0.000000000022 -1200.67525825472 -0.000000000046 -1200.67525825 19 1.196341172292e+03 -6.914340015189e+03 2.463977554437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64241895e+00 1.43337450e+00 -9.98171265e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 7 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 1 0.001368675 -0.001398468 0.010534731 -0.015317227 -0.005247805 -0.019706673 0.001238188 0.014341159 -0.009864769 -0.020446941 -0.062189748 -0.039613111 -0.026517583 -0.004320159 -0.007583823 -0.001822072 -0.057014649 0.039091725 -0.001088882 -0.005306065 0.000021180 0.010304425 0.000059442 -0.002963203 -0.014418412 -0.004788029 -0.000940096 0.019982960 -0.002977629 -0.004157398 -0.008723138 0.008337843 0.007806457 0.010605878 0.064399176 0.040825202 -0.001452040 -0.000669718 -0.001559735 -0.000242962 0.004647472 0.007998500 0.002512661 0.003035640 -0.002233232 0.000762989 -0.000974605 -0.010944046 -0.010134316 -0.003435285 0.006789041 0.001206918 0.002192742 0.015247702 0.002205405 0.001033671 0.003785746 0.010441767 0.000866445 -0.000107890 0.001343406 0.002147532 -0.011292340 0.006420646 0.001624545 0.002479477 0.005586578 0.050300962 -0.024972108 -0.004828821 -0.003559319 0.013185878 -0.000470109 -0.000040938 -0.004771220 0.006660887 0.001059879 0.002072409 0.002674898 -0.000741593 -0.001759902 0.000725477 0.001091853 -0.001982403 0.003173327 0.000767571 0.002308993 -0.000291331 -0.000552518 0.002909293 -0.002057052 -0.000493042 -0.002406620 -0.002415207 0.000001608 0.001728745 0.001296506 0.001059613 -0.002395611 0.005384464 0.001771296 0.000382642 -0.002662033 -0.000032281 0.000607545 0.003564885 0.001412776 0.004498946 0.004944617 0.007485802 -0.002467182 0.007667401 -0.002315694 -0.003850225 0.007906283 0.002631192 -0.000111941 -0.003854351 -0.005367016 0.000552777 0.001415894 -0.004268642 -0.001381364 -0.002652659 -0.004575014 -0.005762100 0.064399176 0.013898712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1200.70028274553 -1200.70031354335 -0.000030797819 -1200.70031336255 0.000000180795 -1200.70031360578 -0.000000243232 -1200.70031362574 -0.000000019962 -1200.70031363163 -0.000000005884 -1200.70031363190 -0.000000000271 -1200.70031363194 -0.000000000045 -1200.70031363195 -0.000000000005 -1200.70031363 9 1.195103107824e+03 -6.844133552570e+03 2.429532995667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.89462 0.85418 0.89902 0.05424 0.24749 0.22784 1.17438 0.81404 0.74940 0.56140 0.92050 0.83327 0.85848 0.16017 0.21311 0.15621 1.17431 0.81399 0.74407 0.58918 0.90499 0.79645 0.93413 0.15761 0.24753 0.13575 1.17436 0.81405 0.75135 0.56523 0.90911 0.76422 0.94401 0.06497 0.21723 0.17345 1.17447 0.81397 0.77651 0.31237 0.93509 0.80986 0.78316 -0.10614 0.18873 -0.02460 1.17438 0.81394 0.76380 0.32847 0.86879 0.82920 0.85368 0.01867 0.12751 0.06091 1.17433 0.81410 0.74703 0.54877 0.91143 0.84340 0.87960 0.03962 0.19435 0.18896 1.17439 0.81398 0.77107 0.33122 0.78072 0.87993 0.88793 -0.00513 0.13316 0.10322 1.17441 0.81410 0.75468 0.53848 0.92373 0.75542 0.92525 0.02383 0.23256 0.06939 1.17433 0.81413 0.74865 0.53157 0.92900 0.79794 0.90465 0.16421 0.27451 0.02196 1.17460 0.81376 0.79681 0.32488 0.75164 0.89821 0.79245 0.16552 0.08208 0.08553 1.17435 0.81431 0.74849 0.68872 0.70993 0.95741 0.96738 0.06558 0.18234 0.22793 1.17437 0.81432 0.75121 0.67978 0.98312 0.80265 0.84342 0.22151 0.10541 0.14005 0.51496 0.27089 0.49415 0.18893 0.50829 0.22324 0.51608 0.25804 0.51172 0.23815 0.51017 0.21692 0.51113 0.23556 0.51538 0.25470 0.51505 0.23850 0.47807 0.14701 0.47164 0.14202 0.51165 0.26632 0.51131 0.26383 0.51263 0.23944 0.50996 0.25436 0.50731 0.22095 0.51355 0.25887 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 37 38 39 40 41 42 O O O O O O N 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 H -0.272276 -0.492417 -0.267720 -0.256968 -0.423185 -0.201588 -0.500149 0.566659 0.296770 0.434090 -0.479049 0.163494 -0.494486 -0.440978 -0.497987 -0.377997 0.336569 0.160637 -0.341597 0.129503 -0.211864 -0.360950 0.114529 -0.536450 -0.515829 0.214151 0.316927 0.268469 0.225877 0.250131 0.272917 0.253318 0.229921 0.246456 0.374919 0.386341 0.222027 0.224860 0.247930 0.235674 0.271744 0.227580 0.00000 1.33845356e+00 5.47645256e-01 -8.86291767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4020 1.3920 -0.2253 3.6827 -104.8826 -148.3966 -139.5217 21.4695 20.8556 9.4372 26.0510 -17.4630 -8.5880 21.4695 20.8556 9.4372 334.8982 4.0649 18.9113 -28.0770 -27.0004 -33.9573 12.5217 -8.2677 9.1268 -22.6334 -12553.4331 -1094.5750 -2074.4761 616.4828 1332.8446 -175.9233 -425.4955 581.4767 -384.4094 -2723.5822 -2727.9685 -471.5771 -73.7597 219.0410 9.5221 0 -1200.7003136 6.017E-9 1.84E-5 19.3683147,-12.9833175,-6.3849972,15.9620772,15.5056135,7.0163332 C01 [X(C18H17N1O6)] 1.3384536 0.5476453 -0.0886292 @ 0.000005908 -0.000016634 -0.000002736 0.000011538 -0.000012743 0.000021808 0.000021863 -0.000025911 -0.000033013 0.000008736 0.000016666 0.000028101 0.000016815 0.000000128 -0.000002735 -0.000004860 0.000007130 -0.000011162 0.000018385 0.000034911 0.000040454 -0.000013925 0.000004486 0.000009465 -0.000021080 -0.000037524 0.000033301 0.000006635 -0.000064852 -0.000042457 -0.000020795 -0.000003515 0.000053745 -0.000002362 -0.000026293 -0.000054045 -0.000051493 0.000010097 -0.000000386 -0.000002595 0.000000577 0.000000952 0.000008097 0.000009489 -0.000007967 0.000007500 0.000028350 -0.000007866 -0.000017836 0.000030535 0.000000228 0.000010248 0.000036231 -0.000019281 0.000019486 -0.000006265 0.000003725 -0.000006562 -0.000014941 0.000014637 -0.000003332 -0.000010644 -0.000001720 0.000003845 -0.000005175 -0.000015364 0.000042755 0.000056884 0.000041766 0.000002544 -0.000007971 -0.000004445 -0.000026027 -0.000017592 -0.000014982 0.000000407 0.000006376 -0.000013303 0.000007270 -0.000000119 0.000006150 0.000021878 -0.000007635 0.000000255 0.000005311 -0.000000615 0.000003070 -0.000005545 -0.000001055 -0.000002715 -0.000007116 -0.000000030 -0.000001685 0.000000598 -0.000002631 0.000000996 -0.000002047 -0.000000794 -0.000000960 -0.000000534 0.000003348 0.000002660 -0.000005545 0.000008987 0.000003275 -0.000012706 0.000000728 -0.000001951 -0.000005398 -0.000005103 -0.000003528 -0.000002108 -0.000001993 -0.000004276 -0.000001935 -0.000002701 -0.000000192 0.000002827 0.000009527 -0.000005281 -0.000007136 0.000010073 0.000000638 -0.000001705 -0.000001789 -0.000013177 326.19569999999976 AuxInfo=1/0/N:24,25,21,16,22,14,19,11,13,15,8,9,17,10,20,18,12,23,7,5,2,4,6,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:42OOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8s10;s4s7s9;s8;s8;s9;s9;s1s15;s2s13;s14;s5s18s19;s16;s17s21;s3s6s10;s1;s3;s11;s7;s13;s14;s15;s16;s19;s21;s22;s2;s5;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000251094 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:24,25,21,16,22,14,19,11,13,15,8,9,17,10,20,18,12,23,7,5,2,4,6,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:42OOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8s10;s4s7s9;s8;s8;s9;s9;s1s15;s2s13;s14;s5s18s19;s16;s17s21;s3s6s10;s1;s3;s11;s7;s13;s14;s15;s16;s19;s21;s22;s2;s5;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1068.inp" -scrdir="/scratch/" chk=000251094-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 000251094 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 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000100 0.000032 0.091966 0.025357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.042315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.7971385705 284 668 284 90 90 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 42 42 42 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 0 0 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:24,25,21,16,22,14,19,11,13,15,8,9,17,10,20,18,12,23,7,5,2,4,6,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:42OOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8s10;s4s7s9;s8;s8;s9;s9;s1s15;s2s13;s14;s5s18s19;s16;s17s21;s3s6s10;s1;s3;s11;s7;s13;s14;s15;s16;s19;s21;s22;s2;s5;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.937252 0.000000 8.434656 4.805414 0.000000 6.046264 7.781779 3.110147 0.000000 12.446499 2.690881 6.775931 9.377878 0.000000 7.209227 5.929787 2.331021 3.000020 7.628028 0.000000 5.117401 7.078866 3.446295 2.328846 8.079878 3.002403 0.000000 8.401441 3.779961 3.541766 5.366282 4.254389 4.174871 3.839516 0.000000 3.688102 9.424994 5.203391 2.435589 10.535211 4.500567 2.458841 6.289581 0.000000 6.453788 5.657561 2.418931 2.862678 6.776103 2.438166 1.423112 2.606040 3.812358 0.000000 7.026756 5.061837 3.185440 4.168698 5.717880 3.515625 2.409872 1.466826 4.845045 1.374897 0.000000 4.935246 7.989937 3.704517 1.270798 9.259594 3.233782 1.398291 5.063119 1.502148 2.493104 3.688064 0.000000 9.488035 2.495833 3.118496 5.667273 3.732998 4.115525 4.645686 1.428397 7.047210 3.243156 2.570108 5.668446 0.000000 8.850228 4.202031 4.965941 6.612739 3.713911 5.466422 4.820409 1.427932 7.212981 3.798507 2.468555 6.145187 2.445889 0.000000 2.376374 9.951452 6.128259 3.689584 10.778243 5.108051 2.924029 6.574214 1.414076 4.323514 5.131808 2.559612 7.512660 7.290993 0.000000 4.228043 10.429403 5.943284 2.885181 11.686426 5.466617 3.706907 7.461091 1.420569 4.959930 6.039149 2.498717 8.121989 8.437099 2.452505 0.000000 1.402208 11.358792 7.499284 4.866953 12.111599 6.448654 4.323327 7.926941 2.451815 5.730948 6.485832 3.848926 8.909768 8.558318 1.416451 2.829440 0.000000 10.753771 1.415222 4.338654 7.047554 2.444897 5.332076 6.017874 2.447596 8.436404 4.627509 3.826786 7.067092 1.399668 2.792156 8.854116 9.519555 10.242133 0.000000 10.212464 3.674872 5.822941 7.841610 2.433843 6.445940 6.172261 2.480627 8.591073 5.051825 3.784792 7.470649 2.841309 1.408493 8.683733 9.804004 9.954297 2.438037 0.000000 11.100414 2.371219 5.573348 8.038944 1.394815 6.395666 6.688378 2.859660 9.143059 5.396374 4.323177 7.878797 2.465455 2.433191 9.394082 10.299807 10.732161 1.422735 1.406917 0.000000 3.760141 11.767886 7.339110 4.281204 12.913375 6.725511 4.874539 8.663749 2.444605 6.212861 7.212245 3.797992 9.416973 9.540224 2.820235 1.406724 2.441248 10.810127 10.931897 11.520253 0.000000 2.497360 12.206316 8.035107 5.114236 13.123396 7.164333 5.138637 8.883903 2.840308 6.552418 7.419389 4.341413 9.782538 9.609302 2.458087 2.456897 1.416924 11.151292 11.014851 11.731547 1.415491 0.000000 7.284753 5.346491 1.394569 2.655348 6.992394 1.250990 2.441943 3.301862 4.335694 1.509604 2.590467 2.885035 3.303992 4.674236 5.061099 5.301170 6.458352 4.636121 5.709490 5.701490 6.637144 7.147727 0.000000 1.465870 13.400864 9.839054 7.307049 13.869035 8.605881 6.546554 9.844757 4.903976 7.902374 8.470230 6.261499 10.947316 10.249171 3.721693 5.138520 2.454193 12.210169 11.604785 12.529918 4.306610 2.892683 8.711762 0.000000 9.320858 5.288716 1.484783 3.652968 7.605798 2.724934 4.615116 4.871841 5.976854 3.764998 4.626907 4.553320 4.181232 6.286871 7.003924 6.519168 8.316845 5.184835 7.003646 6.541422 7.904690 8.722028 2.419971 10.680463 0.000000 6.496178 5.913262 4.184763 4.607414 6.172721 4.370751 2.528971 2.147500 4.754723 2.086642 1.102499 3.871285 3.477420 2.561714 4.824905 5.979627 6.078383 4.589253 3.968020 4.806813 7.017044 7.074373 3.520540 7.900332 5.640500 0.000000 4.495080 7.566303 4.371735 3.222318 8.248526 3.836340 1.022172 4.037258 2.582511 2.099176 2.592667 2.085874 5.081363 4.749128 2.574114 3.918528 3.897328 6.387836 6.146970 6.860795 4.877488 4.885334 3.343365 5.930813 5.600891 2.276916 0.000000 9.449627 2.769362 2.174878 5.020772 4.610676 3.470162 4.436380 2.189230 6.698855 3.026082 2.829356 5.240775 1.094216 3.442671 7.331487 7.668676 8.744087 2.167709 3.934409 3.453578 9.017192 9.509713 2.648926 10.906867 3.108806 3.879967 5.069183 0.000000 8.246124 5.297603 5.590898 6.761990 4.593518 5.895450 4.738018 2.182308 6.988553 3.998154 2.650199 6.107639 3.440467 1.096273 6.897348 8.239981 8.071358 3.888420 2.163251 3.420630 9.231527 9.171431 5.127518 9.596059 6.985791 2.270519 4.437664 4.352542 0.000000 2.529949 9.432258 6.007510 4.046705 10.094850 4.812485 2.694932 5.988217 2.205431 3.963086 4.608228 2.835362 6.998830 6.598007 1.095569 3.461393 2.152728 8.285235 7.967594 8.731357 3.913608 3.430173 4.810669 3.992620 6.975073 4.251249 2.134977 6.933088 6.163351 0.000000 5.320407 10.234311 5.589224 2.555779 11.680909 5.415368 3.993342 7.540994 2.168172 5.046573 6.192299 2.663100 8.043331 8.622554 3.433573 1.093724 3.922850 9.431633 9.943281 10.315765 2.189402 3.456419 5.181248 6.214942 6.013089 6.274849 4.422544 7.477215 8.541799 4.358422 0.000000 10.697729 4.529478 6.896219 8.789083 2.656092 7.444606 6.994012 3.476185 9.361399 5.975577 4.657320 8.331008 3.934700 2.188930 9.342314 10.596126 10.549655 3.425823 1.093507 2.158752 11.660932 11.654706 6.732678 12.045174 8.094683 4.644789 6.846730 5.027598 2.511175 8.580380 10.795780 0.000000 4.659092 12.576372 8.033075 4.947197 13.811758 7.548334 5.829378 9.579377 3.437903 7.117105 8.143663 4.668153 10.273502 10.490910 3.915601 2.170229 3.431418 11.668331 11.873597 12.423422 1.095375 2.171292 7.452109 4.962944 8.487267 7.977937 5.896215 9.816128 10.206770 5.008704 2.526301 12.619087 0.000000 2.789890 13.286403 9.126173 6.181542 14.150598 8.223163 6.211496 9.923045 3.934099 7.629687 8.460187 5.434881 10.853129 10.596361 3.455610 3.442036 2.192759 12.215241 12.002692 12.761509 2.176715 1.093876 8.236745 2.591157 9.791427 8.062127 5.903297 10.597871 10.106188 4.335591 4.355581 12.603898 2.492500 0.000000 11.837873 0.986712 4.232542 7.304123 3.676229 5.453761 6.881203 4.009265 9.125097 5.466259 5.104527 7.651926 2.595416 4.718131 9.757130 10.053800 11.172672 2.004956 4.428834 3.232091 11.421379 11.945664 4.919240 13.300958 4.502965 6.062295 7.484625 2.454210 5.804519 9.312343 9.782743 5.365024 12.185845 13.035567 0.000000 12.960678 2.140432 6.700859 9.493817 0.994165 7.648251 8.407101 4.660827 10.847272 7.042049 6.118760 9.503088 3.845329 4.388087 11.186486 11.951813 12.552762 2.449530 3.246021 1.954929 13.226613 13.517831 7.054983 14.402673 7.358480 6.708554 8.684609 4.543618 5.357258 10.545063 11.870316 3.617810 14.094454 14.567326 3.099412 0.000000 2.134278 13.796206 10.186102 7.582476 14.228350 9.169793 6.877032 10.177278 5.148450 8.258998 8.783703 6.552439 11.313005 10.553603 4.102966 5.206291 2.782945 12.583844 11.922214 12.882448 4.242956 2.881690 9.148289 1.107346 11.072626 8.148793 6.241344 11.281080 9.862596 4.515790 6.244542 12.341229 4.766696 2.380154 13.706515 14.781243 0.000000 2.133649 13.887144 10.121856 7.452772 14.517156 8.776794 6.984846 10.446584 5.126016 8.350461 9.054283 6.525464 11.464098 10.956183 4.083515 5.180706 2.774912 12.756517 12.317687 13.167630 4.225745 2.878952 8.998138 1.107206 10.830613 8.587950 6.495723 11.335661 10.373801 4.471911 6.211413 12.816439 4.750688 2.393945 13.720805 14.999250 1.810525 0.000000 2.048314 13.725662 10.436849 8.087126 14.022738 9.107717 7.093719 10.140711 5.721269 8.382714 8.832504 6.981777 11.294923 10.422402 4.424087 6.114878 3.328560 12.499759 11.734054 12.720003 5.371165 3.964145 9.246593 1.099601 11.326381 8.205932 6.390698 11.339635 9.708448 4.451060 7.203246 12.095653 6.058602 3.685155 13.687091 14.601613 1.804443 1.804544 0.000000 9.715935 4.998551 2.142585 4.394557 7.385412 2.656847 5.115132 5.013758 6.582349 4.174486 4.946568 5.179442 4.182355 6.381568 7.480644 7.230796 8.807904 5.034410 6.978021 6.405957 8.587899 9.310558 2.725636 11.091254 1.103528 6.010596 6.057228 3.147250 7.146271 7.333725 6.812408 8.062944 9.219120 10.376019 4.178158 7.073546 11.573730 11.218133 11.670198 0.000000 8.880026 6.373835 2.114058 3.089637 8.633428 2.746932 4.540752 5.603161 5.456584 4.012433 5.101550 4.156953 5.101454 7.030880 6.569575 5.834476 7.800638 6.197109 7.871089 7.518350 7.185489 8.078461 2.677868 10.177683 1.102290 6.025422 5.559867 4.069825 7.621447 6.675998 5.261373 8.951784 7.697313 9.119764 5.599830 8.424858 10.568805 10.236204 10.885754 1.800930 0.000000 10.176974 5.193453 2.060707 4.339840 7.621242 3.790719 5.370989 5.261816 6.723562 4.470891 5.173636 5.301164 4.423437 6.633780 7.825214 7.156204 9.124164 5.269899 7.233299 6.652504 8.549766 9.453899 3.304565 11.526547 1.099132 6.176306 6.342176 3.343257 7.395645 7.848275 6.542127 8.319769 9.058205 10.517726 4.349958 7.292385 11.849911 11.698935 12.203732 1.822593 1.816516 0.000000 C18H17NO6 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 0 0 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:24,25,21,16,22,14,19,11,13,15,8,9,17,10,20,18,12,23,7,5,2,4,6,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:42OOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8s10;s4s7s9;s8;s8;s9;s9;s1s15;s2s13;s14;s5s18s19;s16;s17s21;s3s6s10;s1;s3;s11;s7;s13;s14;s15;s16;s19;s21;s22;s2;s5;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4431441 0.0822286 0.0719250 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= 17020 NPrTT= 88147 LenC2= 13113 LenP2D= 40459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.43D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1200.24512547282 -1200.36697021736 -0.121844744547 -1200.45626411651 -0.089293899151 -1199.74180992887 0.714454187644 -1200.64895856278 -0.907148633908 -1200.69084362432 -0.041885061542 -1200.69923111833 -0.008387494013 -1200.70009647495 -0.000865356620 -1200.70014663049 -0.000050155540 -1200.70017128816 -0.000024657667 -1200.70025764239 -0.000086354230 -1200.70026415978 -0.000006517386 -1200.70026211697 0.000002042807 -1200.70026455484 -0.000002437876 -1200.70026462617 -0.000000071325 -1200.70026462835 -0.000000002186 -1200.70026462853 -0.000000000174 -1200.70026462854 -0.000000000014 -1200.70026462853 0.000000000010 -1200.70026463 19 1.195103478211e+03 -6.844134388084e+03 2.429533506674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.39D+03 2.93D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 3.50D+02 4.69D+00. 126 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.33D+00 1.05D-01. 126 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.26D-03 3.15D-03. 101 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.79D-07 4.16D-05. 18 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.16D-11 7.93D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 5.76D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 626 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.245 -26.776 249.567 4.483 -7.710 123.144 779.168 -97.405 535.034 5.557 -25.335 229.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5316S Fri Feb 9 20:01:09 2018 -18.81111 -18.80829 -18.80408 -18.79286 -18.76086 -18.74265 -14.04982 -10.03538 -10.01065 -9.97907 -9.97521 -9.97131 -9.96566 -9.96076 -9.94855 -9.93212 -9.92563 -9.92284 -9.92125 -9.92123 -9.92042 -9.91174 -9.91048 -9.91036 -9.90937 -1.00986 -0.99261 -0.97999 -0.96529 -0.95687 -0.93109 -0.86838 -0.79127 -0.78618 -0.73397 -0.70333 -0.69945 -0.68447 -0.68104 -0.65635 -0.64231 -0.60753 -0.58956 -0.58232 -0.56594 -0.55077 -0.52828 -0.51210 -0.50750 -0.49671 -0.49152 -0.46649 -0.45528 -0.44510 -0.44247 -0.43421 -0.42370 -0.42257 -0.42002 -0.40876 -0.39536 -0.39328 -0.38889 -0.38642 -0.38313 -0.37804 -0.36746 -0.36360 -0.35837 -0.34825 -0.34588 -0.33824 -0.33381 -0.33066 -0.32479 -0.31738 -0.31375 -0.30745 -0.30028 -0.29210 -0.29032 -0.27679 -0.25539 -0.24142 -0.23307 -0.22861 -0.21566 -0.21247 -0.20511 -0.17751 -0.08946 -0.06952 -0.04524 -0.03507 -0.03435 0.00270 0.00717 0.02232 0.03332 0.04463 0.05496 0.06391 0.08216 0.08623 0.09317 0.10059 0.10159 0.10812 0.11379 0.12785 0.13818 0.14087 0.14845 0.15416 0.15706 0.15874 0.15935 0.16528 0.17185 0.17648 0.18216 0.18569 0.19099 0.19527 0.20826 0.21664 0.22103 0.22197 0.22662 0.23276 0.23477 0.24384 0.25040 0.25234 0.26520 0.26943 0.27105 0.27425 0.27576 0.28274 0.28593 0.29517 0.29961 0.30285 0.30949 0.31520 0.32108 0.33152 0.33609 0.34179 0.34415 0.35105 0.35367 0.35839 0.36189 0.36985 0.37187 0.37888 0.38319 0.38782 0.39137 0.39378 0.40192 0.40333 0.40676 0.41041 0.41467 0.42428 0.42963 0.43215 0.43775 0.45390 0.45663 0.46966 0.47481 0.47601 0.48447 0.50385 0.50780 0.51540 0.52113 0.52737 0.54314 0.54517 0.56294 0.57085 0.58254 0.59156 0.60061 0.61229 0.62597 0.63265 0.63744 0.64786 0.65584 0.66068 0.66952 0.70591 0.71107 0.71504 0.72822 0.74082 0.75274 0.75976 0.76489 0.77045 0.78497 0.80313 0.82032 0.83599 0.84478 0.85923 0.86323 0.86832 0.87727 0.87965 0.90649 0.91837 0.92491 0.92825 0.94490 0.95400 0.96236 0.96885 0.97720 1.00792 1.02043 1.02653 1.02751 1.03542 1.05639 1.05850 1.06621 1.07302 1.08792 1.09012 1.09560 1.10643 1.12199 1.13129 1.15104 1.16920 1.17825 1.19114 1.20949 1.25728 1.27062 1.32181 1.35492 1.40575 1.42459 1.46222 1.47964 1.68480 1.70278 1.73250 1.75871 1.76733 1.80949 22.25308 22.30645 22.45633 22.49517 22.50539 22.51125 22.53325 22.53613 22.56090 22.59261 22.59911 22.63986 22.65306 22.69337 22.70827 22.74875 22.76973 22.78224 31.49941 41.49847 41.51735 41.52589 41.54498 41.55147 41.57915 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 37 38 39 40 41 42 O O O O O O N 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 H -0.272257 -0.492396 -0.267799 -0.256970 -0.423181 -0.201641 -0.500172 0.566774 0.296900 0.434196 -0.479025 0.163444 -0.494337 -0.441152 -0.497965 -0.378036 0.336459 0.160541 -0.341478 0.129416 -0.211951 -0.360855 0.114586 -0.536489 -0.515703 0.214161 0.316919 0.268446 0.225901 0.250112 0.272897 0.253257 0.229943 0.246455 0.374928 0.386337 0.222036 0.224869 0.247938 0.235646 0.271710 0.227537 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 21 22 23 24 25 O O O O O O N C C C C C C C C C C C C C C C C C C -0.272257 -0.117468 -0.267799 -0.256970 -0.036844 -0.201641 -0.183253 0.566774 0.296900 0.434196 -0.264864 0.163444 -0.225891 -0.215251 -0.247853 -0.105138 0.336459 0.160541 -0.088221 0.129416 0.017992 -0.114400 0.114586 0.158354 0.219189 0.00000 -1.35733250e+00 -2.46471564e-01 -4.42884408e-01 4.48244922e+02 -2.67759201e+01 2.49566533e+02 4.48280497e+00 -7.70983882e+00 1.23144048e+02 -6.9127 -4.4403 -0.0008 0.0002 0.0007 1.4278 10.1602 19.0853 30.4447 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6949 19.0351 30.4244 32.0706 43.7861 69.4974 82.1495 84.5046 112.8599 128.6192 140.6124 157.2009 175.1235 187.0600 191.9230 201.5413 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