Gaussian 09 GINC-KIMIK2063 CBGUSER 000274257 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:22,20,18,19,12,16,17,9,8,10,11,14,15,6,21,7,4,5,3,13,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s3;s5;s4;s4;s8s9;s2;s10s13;s11s13;s7;s7;s16;s17;s18s19;s1s2;s21;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1166.inp" -scrdir="/scratch/" chk=000274257.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 000274257 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 16 14 12 12 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 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 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 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 21 13 21 33 4 6 8 10 11 6 7 9 23 16 17 12 24 12 25 14 26 15 27 28 14 15 29 30 18 31 19 32 20 34 20 35 36 22 37 38 39 1.2134 1.4314 1.4147 1.0216 1.4782 1.4028 1.4043 1.4042 1.4042 1.4022 1.4806 1.4038 1.0892 1.4039 1.4039 1.3969 1.0886 1.3971 1.0885 1.3935 1.0911 1.3932 1.0906 1.0893 1.4058 1.4117 1.096 1.0868 1.3972 1.0888 1.3972 1.0891 1.3987 1.0887 1.3987 1.0888 1.088 1.5042 1.0978 1.104 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 21 4 4 6 3 3 10 6 6 7 3 3 5 5 5 16 3 3 12 5 5 12 4 4 14 4 4 15 8 8 9 2 2 14 10 10 13 11 11 13 7 7 18 7 7 19 16 16 20 17 17 20 18 18 19 1 1 2 21 21 21 37 37 38 2 2 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 33 33 6 8 8 10 11 11 7 9 9 5 23 23 16 17 17 12 24 24 12 25 25 14 26 26 15 27 27 9 28 28 14 15 15 13 29 29 13 30 30 18 31 31 19 32 32 20 34 34 20 35 35 19 36 36 2 22 22 37 38 39 38 39 39 126.1741 115.4283 118.3976 120.0578 120.1273 119.8149 120.3795 120.2813 119.3392 119.9964 119.9104 120.0931 120.065 119.9822 119.9527 120.1342 120.1256 119.7402 119.9208 119.9106 120.1674 119.8592 119.9373 120.2019 120.8021 119.7434 119.4534 120.6005 119.7164 119.682 120.4295 119.7836 119.7869 122.5471 117.2859 120.1669 119.5069 120.0644 120.4286 119.584 119.5511 120.8649 119.9836 119.8716 120.1438 119.9831 119.8584 120.1573 120.1967 119.8416 119.9618 120.1978 119.8336 119.9686 119.8982 120.0531 120.0487 122.6817 123.7657 113.5526 112.6374 109.5892 112.6322 106.7284 108.1936 106.7265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 21 21 33 33 13 13 33 33 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 10 10 7 7 9 9 6 6 9 9 6 6 7 7 5 5 17 17 5 5 16 16 3 3 24 24 5 5 25 25 4 4 26 26 4 4 27 27 2 2 15 15 2 2 14 14 7 7 31 31 7 7 32 32 16 16 34 34 17 17 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 13 13 13 13 21 21 21 21 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 14 15 14 15 1 22 1 22 10 11 10 11 5 23 5 23 12 24 12 24 14 26 14 26 15 27 15 27 3 23 3 23 16 17 16 17 12 25 12 25 18 31 18 31 19 32 19 32 9 28 9 28 8 28 8 28 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 30 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 37 38 39 37 38 39 0.3413 -179.6793 -179.7231 0.2564 0.0148 -179.9901 -179.9192 0.0759 124.3418 -55.6951 -55.6685 124.2946 179.8487 -0.2853 -0.1411 179.725 -179.8469 -0.2525 0.1429 179.7373 -179.9876 -0.3813 0.0489 179.6552 -179.8296 -0.2059 0.134 179.7577 179.9386 0.0725 -0.0003 -179.8664 122.8573 -57.163 -57.204 122.7758 0.1401 179.6775 -179.7987 -0.2613 -179.9362 -0.3047 0.0839 179.7155 -179.8839 -0.2761 0.0959 179.7037 -0.0029 179.9938 -179.5962 0.4005 -0.1388 179.8645 -179.675 0.3284 -0.1747 179.808 -179.7821 0.2005 -0.1868 179.77 -179.8106 0.1462 -179.9006 0.1168 0.1205 -179.8621 -179.921 0.1228 0.059 -179.8973 -0.1777 179.8233 -179.8082 0.1928 -0.183 179.789 -179.7896 0.1824 0.0911 -179.8925 -179.9098 0.1065 0.0897 -179.9267 -179.8823 0.1014 118.6416 -0.0065 -118.6489 -61.3534 179.9986 61.3561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11146 LenP2D= 35282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.46D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.00747 0.01040 0.01275 0.01383 0.01495 0.01707 0.01713 0.01730 0.01757 0.01786 0.01986 0.02046 0.02047 0.02048 0.02055 0.02057 0.02058 0.02077 0.02080 0.02087 0.02088 0.02094 0.02102 0.02105 0.02106 0.02110 0.02111 0.02118 0.02120 0.02120 0.02129 0.02147 0.03720 0.07164 0.07504 0.13902 0.15735 0.15991 0.15991 0.15992 0.15994 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16204 0.16319 0.21343 0.22000 0.22001 0.22008 0.22525 0.22939 0.23281 0.23462 0.23494 0.23958 0.24209 0.24986 0.24999 0.25002 0.25026 0.25171 0.31595 0.33163 0.33407 0.33917 0.33941 0.34611 0.34684 0.34741 0.34879 0.34903 0.34915 0.34945 0.34950 0.34961 0.34973 0.34988 0.35039 0.35121 0.35375 0.35927 0.41020 0.41163 0.41479 0.41505 0.41566 0.41606 0.42178 0.43954 0.44076 0.44519 0.44961 0.45165 0.45197 0.45488 0.45582 0.45891 0.45913 0.45974 0.46452 0.47161 0.51769 0.81987 RFO step: Lambda=-3.74186540D-07. 1 2 0.00079742 0.00000042 0.00000034 0.00000029 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 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 D89 D90 D91 D92 D93 D94 2.39084 2.69110 2.64380 1.93356 2.81678 2.68276 2.68819 2.68615 2.68752 2.68162 2.82120 2.68727 2.07124 2.68820 2.68826 2.66518 2.07026 2.66579 2.07025 2.66119 2.07073 2.65605 2.07009 2.07055 2.68468 2.68612 2.06184 2.07515 2.66698 2.07108 2.66688 2.07103 2.67271 2.07093 2.67279 2.07090 2.07043 2.89097 2.08993 2.07728 2.08989 2.25019 2.00901 2.02399 2.11109 2.10861 2.06345 2.11770 2.11784 2.04764 2.10868 2.06521 2.10924 2.13090 2.07717 2.07512 2.11027 2.11232 2.06060 2.10172 2.09099 2.09000 2.10044 2.09095 2.09125 2.13457 2.08275 2.06545 2.11585 2.08965 2.07715 2.10465 2.08913 2.08941 2.15321 2.05185 2.07813 2.08501 2.11539 2.08275 2.10516 2.08567 2.09228 2.11185 2.08534 2.08558 2.11223 2.08542 2.08502 2.09952 2.08916 2.09446 2.09916 2.08924 2.09473 2.08301 2.09999 2.10018 2.15873 2.14171 1.98275 1.94419 1.89334 1.94392 1.89708 1.88727 1.89706 0.00319 -3.13781 -3.13776 0.00442 -0.00036 -3.14049 3.14058 0.00046 2.56306 -0.58001 -0.58739 2.55273 3.13197 -0.01125 -0.00099 3.13897 -3.13304 -0.02468 -0.00007 3.10829 3.13927 -0.03380 -0.00091 3.10921 -3.13890 -0.03303 0.00127 3.10714 3.13181 -0.00816 0.00106 -3.13891 2.54089 -0.60134 -0.61182 2.52914 -0.00006 3.10631 -3.13081 -0.02444 3.14001 -0.03244 -0.00096 3.10976 3.14143 -0.03496 -0.00078 3.10602 0.00105 -3.14049 -3.10734 0.03432 -0.00098 3.14055 -3.10735 0.03419 -0.00001 3.13254 -3.11043 0.02212 -0.00074 3.12826 -3.10686 0.02214 -3.14042 0.01005 0.00058 -3.13214 3.14082 0.01186 -0.00021 -3.12917 0.00188 3.13335 -3.10885 0.02262 0.00161 3.13168 -3.10519 0.02488 -0.00103 3.14122 -3.13247 0.00978 -0.00070 3.14024 -3.13073 0.01021 2.08702 -0.00034 -2.08751 -1.05602 3.13981 1.05264 -0.00005 -0.00020 -0.00001 -0.00001 -0.00009 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00011 -0.00005 0.00004 -0.00006 -0.00005 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00003 0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00001 0.00001 -0.00012 0.00010 0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00007 0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00010 0.00010 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00012 -0.00002 -0.00005 0.00005 -0.00006 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00025 -0.00012 -0.00019 0.00002 0.00000 -0.00003 -0.00006 -0.00007 -0.00001 -0.00003 0.00000 -0.00006 0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00011 0.00000 -0.00005 0.00000 0.00005 0.00009 -0.00014 -0.00010 -0.00003 0.00012 -0.00004 -0.00013 0.00016 -0.00008 0.00011 -0.00003 -0.00018 0.00008 0.00010 -0.00005 -0.00012 0.00017 0.00000 -0.00017 0.00017 0.00001 -0.00018 0.00017 -0.00008 -0.00009 0.00017 -0.00011 -0.00010 0.00021 -0.00007 0.00004 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0.00007 0.00004 0.00003 0.00013 0.00013 -0.00011 -0.00019 -0.00026 0.00039 0.00032 0.00025 -0.00028 -0.00025 0.00024 -0.00003 -0.00020 -0.00001 0.00001 0.00002 -0.00007 0.00000 -0.00026 -0.00004 0.00009 -0.00005 -0.00005 0.00009 0.00005 0.00009 0.00007 0.00008 0.00005 0.00008 0.00006 0.00003 -0.00004 0.00007 0.00000 0.00005 0.00007 0.00009 0.00007 0.00007 0.00006 0.00003 0.00005 0.00003 0.00001 0.00004 0.00005 0.00001 0.00004 -0.00030 0.00024 0.00006 0.00001 0.00000 -0.00001 -0.00006 0.00011 -0.00005 0.00011 0.00004 -0.00014 0.00003 -0.00002 -0.00001 -0.00020 0.00018 0.00001 -0.00005 0.00001 0.00003 -0.00008 -0.00002 0.00010 0.00006 -0.00003 -0.00004 -0.00002 0.00007 -0.00005 0.00005 -0.00003 -0.00002 -0.00007 0.00017 -0.00010 0.00001 -0.00019 0.00018 0.00009 -0.00015 0.00006 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00004 0.00002 -0.00010 0.00009 0.00002 -0.00012 0.00009 -0.00007 0.00004 0.00003 -0.00021 0.00047 -0.00027 -0.00016 0.00037 -0.00013 -0.00005 -0.00002 -0.00002 -0.00013 -0.00044 -0.00005 -0.00036 0.00016 0.00004 0.00008 -0.00005 0.00031 0.00032 0.00061 0.00062 0.00036 0.00014 0.00006 -0.00016 0.00004 -0.00017 0.00034 0.00013 0.00024 -0.00015 0.00023 -0.00016 0.00003 0.00006 0.00004 0.00007 0.00016 0.00038 -0.00048 -0.00026 0.00096 -0.00002 0.00162 0.00064 0.00050 0.00062 -0.00014 -0.00002 -0.00033 -0.00029 0.00063 0.00066 0.00053 0.00022 -0.00042 -0.00074 -0.00031 -0.00031 -0.00010 -0.00010 -0.00012 -0.00012 -0.00024 -0.00024 -0.00038 -0.00049 0.00001 -0.00009 -0.00015 0.00006 -0.00019 0.00003 -0.00006 0.00005 0.00025 0.00036 0.00030 0.00009 0.00001 -0.00021 -0.00056 -0.00021 -0.00060 -0.00025 0.00015 -0.00021 0.00047 0.00010 0.00028 0.00037 -0.00008 0.00002 -0.00007 -0.00017 0.00029 0.00020 -0.00029 -0.00037 -0.00051 -0.00016 -0.00024 -0.00038 -0.00004 -0.00037 0.00004 -0.00002 -0.00019 -0.00004 -0.00005 -0.00005 -0.00008 -0.00003 -0.00026 -0.00010 0.00010 -0.00010 -0.00009 0.00009 0.00006 0.00009 0.00008 0.00007 0.00006 0.00003 0.00006 0.00003 -0.00005 0.00005 0.00002 0.00007 0.00006 0.00010 0.00005 0.00007 0.00004 0.00003 0.00001 0.00002 0.00001 0.00015 0.00005 -0.00004 0.00004 -0.00025 0.00033 -0.00008 -0.00009 -0.00003 0.00012 -0.00010 -0.00002 0.00012 0.00002 0.00016 -0.00018 -0.00014 0.00006 0.00008 -0.00024 0.00006 0.00018 -0.00005 -0.00016 0.00020 -0.00007 -0.00020 0.00028 -0.00001 -0.00013 0.00013 -0.00013 -0.00003 0.00016 -0.00002 0.00001 0.00001 -0.00021 0.00022 -0.00001 -0.00004 -0.00010 0.00014 0.00008 -0.00009 0.00001 -0.00008 -0.00018 0.00027 -0.00009 -0.00009 0.00017 -0.00002 -0.00007 0.00009 -0.00001 -0.00008 0.00009 0.00003 -0.00001 -0.00001 -0.00022 0.00037 -0.00015 -0.00033 0.00035 -0.00032 0.00010 0.00006 0.00014 0.00001 -0.00033 -0.00003 -0.00037 0.00032 -0.00031 0.00036 -0.00027 -0.00017 -0.00013 0.00017 0.00021 0.00036 0.00009 0.00003 -0.00024 0.00009 -0.00006 0.00042 0.00026 0.00036 -0.00004 0.00031 -0.00008 -0.00002 0.00009 0.00002 0.00013 0.00015 0.00042 -0.00053 -0.00026 0.00056 -0.00049 0.00126 0.00021 0.00060 0.00081 -0.00009 0.00012 -0.00028 -0.00016 0.00074 0.00086 0.00057 0.00030 -0.00045 -0.00072 -0.00036 -0.00035 -0.00019 -0.00018 -0.00017 -0.00018 -0.00037 -0.00038 -0.00047 -0.00062 -0.00007 -0.00022 -0.00020 -0.00001 -0.00031 -0.00012 -0.00008 0.00008 0.00027 0.00043 0.00038 0.00019 0.00005 -0.00014 -0.00069 -0.00036 -0.00080 -0.00047 0.00011 -0.00035 0.00038 -0.00008 0.00032 0.00042 -0.00001 0.00009 -0.00004 -0.00013 0.00043 0.00033 -0.00040 -0.00055 -0.00076 0.00023 0.00007 -0.00013 2.39081 2.69073 2.64384 1.93355 2.81659 2.68272 2.68814 2.68610 2.68744 2.68159 2.82094 2.68716 2.07134 2.68810 2.68817 2.66527 2.07032 2.66588 2.07033 2.66126 2.07079 2.65609 2.07015 2.07058 2.68463 2.68618 2.06186 2.07522 2.66704 2.07118 2.66692 2.07110 2.67275 2.07096 2.67280 2.07093 2.07044 2.89112 2.08999 2.07725 2.08993 2.24994 2.00934 2.02391 2.11100 2.10858 2.06357 2.11761 2.11782 2.04776 2.10871 2.06537 2.10907 2.13076 2.07722 2.07520 2.11003 2.11238 2.06078 2.10167 2.09084 2.09020 2.10037 2.09075 2.09153 2.13456 2.08263 2.06557 2.11572 2.08962 2.07731 2.10463 2.08914 2.08941 2.15299 2.05207 2.07812 2.08497 2.11529 2.08289 2.10524 2.08558 2.09230 2.11177 2.08516 2.08585 2.11214 2.08533 2.08519 2.09950 2.08909 2.09455 2.09915 2.08916 2.09481 2.08304 2.09998 2.10017 2.15851 2.14207 1.98260 1.94386 1.89369 1.94360 1.89718 1.88733 1.89720 0.00320 -3.13815 -3.13779 0.00405 -0.00004 -3.14080 3.14095 0.00018 2.56289 -0.58013 -0.58722 2.55294 3.13232 -0.01117 -0.00096 3.13873 -3.13295 -0.02474 0.00035 3.10856 3.13962 -0.03384 -0.00059 3.10913 -3.13892 -0.03294 0.00129 3.10728 3.13196 -0.00774 0.00052 -3.13917 2.54145 -0.60183 -0.61055 2.52935 0.00054 3.10712 -3.13090 -0.02432 3.13973 -0.03261 -0.00022 3.11062 -3.14118 -0.03466 -0.00123 3.10530 0.00069 -3.14083 -3.10753 0.03413 -0.00114 3.14038 -3.10771 0.03381 -0.00047 3.13192 -3.11049 0.02190 -0.00094 3.12825 -3.10717 0.02203 -3.14049 0.01013 0.00085 -3.13171 3.14120 0.01205 -0.00016 -3.12931 0.00119 3.13299 -3.10964 0.02216 0.00172 3.13133 -3.10481 0.02480 -0.00071 -3.14155 -3.13248 0.00987 -0.00073 3.14011 -3.13030 0.01054 2.08662 -0.00089 -2.08827 -1.05579 3.13988 1.05250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000032 0.002973 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.201051e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 21 13 21 33 4 6 8 10 11 6 7 9 23 16 17 12 24 12 25 14 26 15 27 28 14 15 29 30 18 31 19 32 20 34 20 35 36 22 37 38 39 1.2652 1.4241 1.399 1.0232 1.4906 1.4197 1.4225 1.4214 1.4222 1.4191 1.4929 1.422 1.0961 1.4225 1.4226 1.4104 1.0955 1.4107 1.0955 1.4082 1.0958 1.4055 1.0954 1.0957 1.4207 1.4214 1.0911 1.0981 1.4113 1.096 1.4112 1.0959 1.4143 1.0959 1.4144 1.0959 1.0956 1.5298 1.1059 1.0993 1.1059 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 13 13 21 4 4 6 3 3 10 6 6 7 3 3 5 5 5 16 3 3 12 5 5 12 4 4 14 4 4 15 8 8 9 2 2 14 10 10 13 11 11 13 7 7 18 7 7 19 16 16 20 17 17 20 18 18 19 1 1 2 21 21 21 37 37 38 2 2 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 33 33 6 8 8 10 11 11 7 9 9 5 23 23 16 17 17 12 24 24 12 25 25 14 26 26 15 27 27 9 28 28 14 15 15 13 29 29 13 30 30 18 31 31 19 32 32 20 34 34 20 35 35 19 36 36 2 22 22 37 38 39 38 39 39 128.9263 115.1077 115.966 120.9565 120.8146 118.227 121.3355 121.3432 117.3212 120.8186 118.3277 120.8507 122.0915 119.0128 118.8956 120.9094 121.0269 118.0637 120.4194 119.8051 119.7482 120.3465 119.8028 119.8201 122.3019 119.3329 118.3415 121.2294 119.7279 119.0117 120.5878 119.6981 119.7142 123.3696 117.5621 119.0683 119.4623 121.2028 119.3329 120.6169 119.5001 119.8791 121.0003 119.4811 119.4952 121.0216 119.4859 119.4628 120.2935 119.7002 120.0037 120.2732 119.7045 120.019 119.3476 120.3208 120.3316 123.6861 122.7107 113.6032 111.3936 108.4802 111.3783 108.6946 108.1324 108.6934 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D89 D90 D91 D92 D93 21 21 33 33 13 13 33 33 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 10 10 7 7 9 9 6 6 9 9 6 6 7 7 5 5 17 17 5 5 16 16 3 3 24 24 5 5 25 25 4 4 26 26 4 4 27 27 2 2 15 15 2 2 14 14 7 7 31 31 7 7 32 32 16 16 34 34 17 17 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 13 13 13 13 21 21 21 21 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 14 15 14 15 1 22 1 22 10 11 10 11 5 23 5 23 12 24 12 24 14 26 14 26 15 27 15 27 3 23 3 23 16 17 16 17 12 25 12 25 18 31 18 31 19 32 19 32 9 28 9 28 8 28 8 28 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 30 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 37 38 39 37 38 0.1829 -179.7834 -179.7805 0.2531 -0.0209 -179.937 179.9422 0.0261 146.8527 -33.2319 -33.6549 146.2604 179.4484 -0.6448 -0.0568 179.85 -179.51 -1.4139 -0.0041 178.092 179.8667 -1.9365 -0.0519 178.1448 -179.8457 -1.8926 0.073 178.0261 179.4396 -0.4673 0.0605 -179.8464 145.5822 -34.4542 -35.0545 144.9092 -0.0034 177.9787 -179.3823 -1.4002 179.9095 -1.8589 -0.0552 178.1764 -180.0091 -2.0029 -0.0445 177.9618 0.0599 -179.9366 -178.0373 1.9662 -0.056 179.9404 -178.0378 1.9587 -0.0004 179.4812 -178.2143 1.2674 -0.0424 179.2361 -178.0098 1.2687 -179.9327 0.5759 0.0331 -179.4583 179.9556 0.6798 -0.0122 -179.288 0.1076 179.5277 -178.1238 1.2963 0.0924 179.432 -177.9143 1.4253 -0.059 -180.0214 -179.4773 0.5603 -0.0399 179.9225 -179.3774 0.585 119.5773 -0.0194 -119.6054 -60.5056 179.8976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 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1.095690 7.365357 6.463268 7.103766 5.099400 5.881506 6.470026 7.103716 7.363116 9.511195 10.995157 5.000032 2.496996 2.498773 4.568652 6.030209 0.000000 2.210599 2.748818 4.720995 3.467949 7.142977 5.903925 8.399278 5.097742 7.371287 2.183029 3.918714 6.471372 2.174273 1.091078 3.436837 9.640325 8.576352 10.843601 9.908573 10.971585 2.796079 4.318252 6.033785 4.564604 8.417985 2.493971 5.013678 6.992164 0.000000 4.904085 2.645711 4.706734 3.452321 6.462313 5.087267 7.206321 5.886178 7.347842 3.902013 2.168273 7.098830 2.186674 3.446990 1.098120 8.359875 7.085093 9.257560 8.122747 9.157574 4.041740 4.798158 4.539904 6.022639 8.406278 4.997482 2.477632 8.014693 4.346965 0.000000 11.784458 10.522639 5.041317 6.410387 2.748521 4.042438 2.181581 5.034328 2.780360 7.578944 6.822546 4.070770 9.153978 8.864423 8.214989 1.095969 3.435556 2.171638 3.915106 3.439290 11.681429 12.973948 4.530605 6.032136 2.317182 7.616901 6.215164 4.576353 9.761751 8.692723 0.000000 9.546549 8.156745 4.064278 4.804025 2.751080 2.777533 2.181635 5.017229 4.042937 5.916654 4.890392 5.004511 6.948451 6.895688 6.023078 3.435515 1.095942 3.914558 2.171216 3.438815 9.309867 10.470211 2.284328 6.031734 4.536755 6.224601 4.399707 6.006895 7.805801 6.406389 4.346288 0.000000 3.222965 1.023198 6.247426 4.782420 8.342416 6.928719 9.229756 7.216531 9.068127 4.519660 3.940706 8.570976 2.076408 3.381190 2.537971 10.450639 9.094344 11.408953 10.179103 11.291851 2.063434 2.506349 6.509506 7.054733 10.159411 5.485810 4.614362 9.363134 3.752150 2.300299 10.750893 8.302735 0.000000 13.716548 12.261387 7.126039 8.377527 4.709059 5.884513 3.454559 7.359563 5.093979 9.628664 8.553013 6.467203 10.959373 10.837822 9.880413 2.173786 3.914883 1.095887 3.436925 2.179783 13.495816 14.694472 6.007204 8.406485 4.569335 9.761073 7.782723 6.994006 11.785120 10.182453 2.493971 5.010438 12.360227 0.000000 11.839038 10.285101 6.466221 7.212646 4.710496 5.092274 3.454738 7.347732 5.884880 8.377102 7.089291 7.096888 9.181762 9.287645 8.128905 3.915303 2.173773 3.437005 1.095876 2.179974 11.489693 12.521297 4.544833 8.405916 6.018031 8.717672 6.402780 8.011022 10.217314 8.290598 5.010974 2.493447 10.280142 4.346189 0.000000 13.754427 12.171917 7.695243 8.711961 5.445943 6.293019 3.953032 8.292689 6.293772 9.969572 8.672385 7.680647 10.983572 11.028436 9.855569 3.444327 3.444201 2.182965 2.183116 1.095624 13.425999 14.508254 6.024557 9.387927 6.042020 10.228479 7.868060 8.416564 11.992298 10.022041 4.343914 4.343570 12.168387 2.515480 2.515946 0.000000 3.181856 2.760645 8.438293 6.958469 10.696889 9.298619 11.685218 9.189066 11.272686 6.364498 6.322237 10.588200 4.133256 5.020502 4.962293 12.885542 11.619110 13.898377 12.731141 13.833476 2.190396 1.105945 8.986955 8.794587 12.366095 7.134320 7.053474 11.242346 4.871300 4.770088 13.105314 10.824356 2.562310 14.829044 12.836405 14.721559 0.000000 2.562066 3.368915 8.931392 7.462372 11.260208 9.875143 12.308169 9.581905 11.755849 6.596027 7.086601 10.989061 4.671755 5.187857 5.800587 13.581636 12.206642 14.629581 13.361060 14.534323 2.148219 1.099250 9.630805 9.104838 12.841875 7.173537 7.961143 11.580069 4.704484 5.846071 13.821969 11.332106 3.575094 15.602713 13.431082 15.443347 1.791868 0.000000 3.181810 2.758992 8.437639 6.957041 10.584271 9.169487 11.470840 9.319393 11.275250 6.362004 6.321418 10.702445 4.131249 5.017481 4.961574 12.762860 11.211894 13.696466 12.262071 13.471841 2.190184 1.105920 8.745934 9.039553 12.366267 7.123795 7.061712 11.432384 4.864127 4.774896 13.114525 10.311671 2.559961 14.690549 12.235174 14.316649 1.790937 1.791834 0.000000 0.7589486 0.0955428 0.0870381 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11079 LenP2D= 34970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.02D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.745933659736 -900.771602610024 -0.025668950288 -900.980588819170 -0.208986209146 -900.508269718697 0.472319100473 -901.084420923377 -0.576151204681 -901.118681760346 -0.034260836969 -901.120501855631 -0.001820095285 -901.120543295531 -0.000041439900 -901.120555446695 -0.000012151163 -901.120587279448 -0.000031832753 -901.120597401451 -0.000010122003 -901.120595415381 0.000001986070 -901.120597767666 -0.000002352284 -901.120597789788 -0.000000022122 -901.120597790378 -0.000000000590 -901.120597790471 -0.000000000093 -901.120597790516 -0.000000000045 -901.120597791 17 8.974441197890e+02 -5.136938061306e+03 1.817829803880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. 1.93700716e-01 -1.12008973e+00 8.62389965e-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 8 7 6 6 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 0.001017176 0.056220679 -0.046896836 -0.001526469 0.005311091 -0.003814968 0.009061550 -0.004056602 -0.000618678 -0.009295912 0.004859420 0.000062844 -0.008196758 -0.006532616 -0.001444244 0.000059763 -0.000978228 -0.000161369 0.007982440 0.006410261 0.001557514 0.003687585 0.005670888 -0.001149904 -0.005066782 0.003489886 0.003196388 -0.001534942 0.004510760 0.000443779 -0.004141153 -0.006202079 0.003031830 -0.001579984 0.010899899 0.002401950 0.016292297 -0.010814925 0.002923643 0.009435546 0.009741018 -0.011337817 0.001966295 -0.000581452 -0.000815913 -0.002595267 0.003882398 0.004480994 0.004368053 -0.002613626 -0.004098319 -0.007593646 -0.000621342 0.007176785 -0.000163468 -0.005461853 -0.009125685 -0.008347117 -0.006345406 -0.001982836 -0.009976644 -0.051440115 0.046336778 0.017992040 -0.004048743 -0.003322287 0.000663353 -0.004103993 -0.000963291 0.004148533 0.002129561 0.001167810 -0.004726757 0.001194751 -0.000392741 -0.001212123 0.001972148 -0.001779943 -0.002598116 -0.000737860 0.002154880 -0.000668552 0.004429076 0.001015205 -0.002246127 -0.003344196 0.003334233 0.003093480 -0.005504743 0.003773464 0.001115473 0.002289207 0.004038881 0.003348415 0.001248835 -0.002816253 0.002288886 -0.000408666 -0.000535741 -0.003561690 -0.000784251 0.003485937 -0.000531680 -0.002279234 -0.004351358 -0.004218672 -0.003187271 -0.000963582 -0.000807126 -0.000359164 0.005810010 -0.003034473 0.001231395 0.000102303 -0.002897431 -0.005084907 0.000076533 0.056220679 0.010506130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.134728307807 -901.134814248369 -0.000085940562 -901.134814372366 -0.000000123997 -901.134815344233 -0.000000971867 -901.134904671184 -0.000089326952 -901.134909153364 -0.000004482180 -901.134906086409 0.000003066956 -901.134909810564 -0.000003724156 -901.134909947061 -0.000000136497 -901.134909947733 -0.000000000671 -901.134909947831 -0.000000000098 -901.134909947820 0.000000000010 -901.134909948 12 8.964583868268e+02 -5.099927157893e+03 1.799751116806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. (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 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 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 V V V V V V V V V V V V V V V V -18.743222 -14.048913 -10.013851 -9.959083 -9.918429 -9.918398 -9.918131 -9.916434 -9.915073 -9.911208 -9.910320 -9.908008 -9.907935 -9.907333 -9.907233 -9.906987 -9.906163 -9.906066 -9.904971 -9.904761 -9.904539 -9.902283 -0.956399 -0.868843 -0.793670 -0.780699 -0.766133 -0.717291 -0.700209 -0.683184 -0.681289 -0.675070 -0.655565 -0.646276 -0.585189 -0.573701 -0.559695 -0.551768 -0.533932 -0.517406 -0.514254 -0.492595 -0.478465 -0.447682 -0.435118 -0.433514 -0.419807 -0.412887 -0.409834 -0.399942 -0.392654 -0.386449 -0.384865 -0.378480 -0.375018 -0.371280 -0.366517 -0.358418 -0.350391 -0.339582 -0.336170 -0.326294 -0.323679 -0.313743 -0.311244 -0.304989 -0.295283 -0.292546 -0.277144 -0.248670 -0.231834 -0.230909 -0.227383 -0.208695 -0.204876 -0.189414 -0.068373 -0.059049 -0.041848 -0.039454 -0.032770 -0.013220 0.007679 0.040167 0.081153 0.083540 0.094250 0.097461 0.100326 0.100659 0.118019 0.124880 0.126072 0.128438 0.132729 0.133470 0.140093 0.143477 0.158644 0.159687 0.165700 0.171075 0.173673 0.184431 0.194663 0.199035 0.202913 0.206112 0.213153 0.213919 0.220217 0.223183 0.228497 0.243528 0.245872 0.253302 0.259575 0.265526 0.267473 0.273460 0.276296 0.284697 0.289846 0.293947 0.300691 0.304509 0.315544 0.318327 0.319950 0.326681 0.330968 0.337161 0.346158 0.346333 0.348690 0.355759 0.366680 0.370894 0.375487 0.376487 0.379268 0.381986 0.386721 0.389425 0.391924 0.394131 0.401026 0.406615 0.407688 0.411621 0.424786 0.428630 0.433821 0.435113 0.442258 0.453944 0.455117 0.460122 0.462496 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240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13252 0.85920 0.97367 0.86290 1.31454 1.04087 1.02194 0.44348 0.23908 0.36815 1.15915 0.83111 0.82461 0.74485 0.97717 1.00176 1.13933 0.11357 0.20982 0.43778 1.17436 0.81383 0.75368 0.45035 0.91055 0.91571 0.77336 -0.14451 -0.20439 0.19900 1.17434 0.81386 0.75150 0.46381 0.90417 0.90124 0.80058 -0.12121 -0.17271 0.13469 1.17436 0.81383 0.75377 0.45159 0.91466 0.91040 0.77438 -0.18394 -0.19620 0.22144 1.17434 0.81384 0.74430 0.61366 0.91391 0.93037 0.77706 0.11682 0.24156 0.24380 1.17437 0.81385 0.75414 0.46210 0.89551 0.85877 0.84200 -0.10492 0.01021 -0.02551 1.17438 0.81400 0.75030 0.57055 0.93401 0.90900 0.77078 0.14399 0.11047 0.23607 1.17438 0.81400 0.75024 0.57049 0.93862 0.90748 0.76756 0.18101 0.07148 0.24111 1.17438 0.81395 0.74970 0.58090 0.91139 0.91868 0.78149 0.04827 0.19418 0.21976 1.17438 0.81399 0.75036 0.56057 0.92367 0.90173 0.78911 0.12151 0.12377 0.22467 1.17441 0.81409 0.75342 0.53054 0.91648 0.93214 0.75902 -0.03816 0.15239 0.24504 1.17439 0.81408 0.76502 0.31536 0.82128 0.92124 0.82661 -0.09411 -0.16716 0.13799 1.17434 0.81402 0.74889 0.56816 0.94585 0.89022 0.79017 0.11502 0.09628 0.22624 1.17433 0.81407 0.74419 0.56293 0.91236 0.90661 0.81064 0.12402 0.17957 0.24388 1.17438 0.81401 0.75118 0.55883 0.89311 0.86887 0.84959 0.06786 0.20509 0.21302 1.17438 0.81400 0.75119 0.56104 0.91651 0.85116 0.84416 0.17071 0.13323 0.18177 1.17442 0.81413 0.75458 0.52796 0.91306 0.85259 0.83809 0.14209 0.06895 0.15028 1.17442 0.81412 0.75433 0.52868 0.89492 0.86546 0.84334 -0.00869 0.18679 0.18682 1.17442 0.81416 0.75536 0.53186 0.90977 0.86164 0.83026 0.11406 0.14053 0.11013 1.17458 0.81420 0.79365 0.24684 0.86497 0.85857 0.74475 0.09207 0.04894 0.15057 1.17419 0.81430 0.72469 0.72652 0.89811 0.91271 0.92818 0.19626 0.21416 0.21136 0.51717 0.23697 0.51647 0.23952 0.51642 0.23999 0.51615 0.24428 0.51665 0.24201 0.51626 0.25891 0.50546 0.18722 0.51571 0.26725 0.51664 0.24387 0.51677 0.24205 0.49817 0.19273 0.51622 0.25834 0.51621 0.25824 0.51592 0.25470 0.50510 0.25814 0.50485 0.22553 0.50514 0.25827 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 O N C C 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 -0.256344 -0.439171 0.358051 0.349727 0.365700 -0.569660 0.319477 -0.413534 -0.416368 -0.392706 -0.383752 -0.239369 0.485288 -0.369203 -0.472602 -0.395942 -0.398137 -0.236135 -0.240191 -0.242189 0.210858 -0.800481 0.245864 0.244013 0.243597 0.239566 0.241338 0.224834 0.307317 0.217037 0.239485 0.241179 0.309102 0.225439 0.225551 0.229386 0.236759 0.269624 0.236592 0.00000 -9.50836310e-02 -1.42011065e+00 5.25466730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2417 -3.6096 1.3356 3.8563 -116.2638 -112.8070 -132.9159 -21.7311 5.1161 3.7828 4.3984 7.8553 -12.2537 -21.7311 5.1161 3.7828 -62.4508 13.2339 -9.9624 10.1630 -163.3285 65.0593 -11.8970 -6.9004 -0.6739 -19.9148 -12796.9139 -1567.8542 -427.4975 -738.0435 238.6682 -25.4230 -95.4539 147.0962 -137.4498 -2322.4347 -2443.3822 -346.4887 86.1515 89.4708 14.9923 0 -901.1349099 8.586E-9 3.899E-5 3.2701108,5.8402068,-9.1103177,-16.1565271,3.8037318,2.8124036 C01 [X(C20H17N1O1)] -0.0950836 -1.4201106 0.5254667 @ -0.000085373 -0.000021494 0.000062303 -0.000202014 0.000062448 0.000027467 0.000017452 0.000018291 0.000023612 -0.000016129 -0.000017022 -0.000011610 -0.000033686 0.000040686 -0.000046430 0.000005160 -0.000007672 0.000023804 0.000033508 -0.000048499 0.000039679 0.000019677 -0.000014214 -0.000014493 -0.000017919 -0.000036177 -0.000006801 -0.000019699 0.000005994 0.000029524 -0.000026253 0.000003669 0.000004555 0.000006421 -0.000004949 0.000004035 0.000162904 -0.000051995 0.000010366 0.000075727 -0.000075909 0.000012213 -0.000018334 0.000063971 -0.000024794 0.000021830 0.000033303 -0.000027824 0.000001259 0.000033376 0.000009447 -0.000004336 -0.000038210 -0.000014034 -0.000032257 -0.000017732 0.000037434 0.000010141 0.000020315 -0.000021145 0.000017471 0.000051615 -0.000113330 0.000108382 -0.000021299 0.000004322 0.000006940 -0.000034364 -0.000011877 0.000036864 -0.000008024 -0.000006767 -0.000042428 -0.000026398 0.000013676 -0.000020767 0.000019623 0.000000021 -0.000028139 -0.000005801 -0.000001415 0.000000483 0.000008248 0.000002172 0.000000705 0.000016472 -0.000025015 -0.000005588 -0.000027804 0.000013055 0.000024436 0.000054109 0.000000218 0.000028190 0.000020142 -0.000012131 0.000038216 0.000003998 -0.000002205 0.000001665 0.000008485 0.000018442 0.000008534 0.000010897 -0.000020700 -0.000004574 0.000004460 -0.000005211 -0.000024584 0.000005732 0.000029209 -0.000001883 -0.000023955 0.000010500 -0.000042002 -0.000004316 -0.000010273 270.22009999999983 AuxInfo=1/0/N:22,20,18,19,12,16,17,9,8,10,11,14,15,6,21,7,4,5,3,13,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s3;s5;s4;s4;s8s9;s2;s10s13;s11s13;s7;s7;s16;s17;s18s19;s1s2;s21;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000274257 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,20,18,19,12,16,17,9,8,10,11,14,15,6,21,7,4,5,3,13,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s3;s5;s4;s4;s8s9;s2;s10s13;s11s13;s7;s7;s16;s17;s18s19;s1s2;s21;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15700.inp" -scrdir="/scratch/" chk=000274257-Freq.chk nprocshared=4 mem=7GB #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 000274257 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 16 14 12 12 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 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 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 2 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 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 (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| 0.000288 0.000058 0.076139 0.023337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.5827800368 254 596 254 76 76 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 39 39 39 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 0 270.22009999999983 AuxInfo=1/0/N:22,20,18,19,12,16,17,9,8,10,11,14,15,6,21,7,4,5,3,13,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s3;s5;s4;s4;s8s9;s2;s10s13;s11s13;s7;s7;s16;s17;s18s19;s1s2;s21;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349778 0.000000 6.767556 5.779862 0.000000 5.380464 4.289398 1.490576 0.000000 9.171718 8.018971 2.483890 3.846812 0.000000 7.853732 6.614675 1.419658 2.532636 1.419052 0.000000 10.344324 9.020672 3.847971 5.063539 1.492912 2.532435 0.000000 7.255025 6.630419 1.422530 2.533338 2.846830 2.439125 4.339694 0.000000 9.509988 8.628026 2.848479 4.339022 1.422040 2.439467 2.535413 2.450286 0.000000 4.284441 3.771550 2.538911 1.421449 4.974644 3.767396 6.269075 3.041390 5.225624 0.000000 5.391921 3.732242 2.539635 1.422174 4.433844 3.041183 5.382965 3.767208 5.217724 2.428742 0.000000 8.646502 8.017672 2.458526 3.826595 2.457481 2.808293 3.828449 1.410355 1.410675 4.426479 4.946695 0.000000 2.996039 1.424069 4.357375 2.866811 6.627128 5.234493 7.683470 5.227513 7.205809 2.443252 2.455803 6.605920 0.000000 2.924973 2.504373 3.842675 2.478514 6.258787 4.962048 7.474229 4.423819 6.606760 1.408239 2.827679 5.821163 1.420672 0.000000 4.394856 2.433456 3.832495 2.463899 5.826517 4.421520 6.734600 4.946563 6.593165 2.803969 1.405522 6.221803 1.421435 2.449702 0.000000 11.611930 10.266632 4.968182 6.259741 2.536578 3.759680 1.422536 5.220904 3.043023 7.475994 6.566209 4.426432 8.924367 8.714371 7.934280 0.000000 10.385913 8.962861 4.431449 5.382116 2.538074 3.040137 1.422563 5.211677 3.761147 6.574674 5.497190 4.939678 7.713662 7.642136 6.722440 2.439540 0.000000 12.754261 11.302343 6.246754 7.457536 3.835093 4.946525 2.466459 6.600507 4.425478 8.708113 7.623113 5.822344 10.006552 9.894884 8.940452 1.411305 2.819035 0.000000 11.647674 10.130921 5.828398 6.736718 3.836204 4.423693 2.466695 6.593255 4.947637 7.946856 6.722664 6.222107 8.941942 8.963758 7.882970 2.819477 1.411249 2.441650 0.000000 12.777850 11.247716 6.616392 7.670475 4.350319 5.222259 2.857408 7.197071 5.223470 8.922185 7.698224 6.601099 10.021523 10.013330 8.924539 2.450691 2.450427 1.414339 1.414379 0.000000 1.265179 1.399038 6.784664 5.314157 9.117873 7.737825 10.190243 7.471380 9.613789 4.489502 4.992036 8.877191 2.547336 3.086097 3.779146 11.454947 10.150157 12.529762 11.347533 12.487715 0.000000 2.456210 2.451866 8.181467 6.694332 10.453740 9.051269 11.450008 8.933990 11.026699 5.978778 6.179008 10.338449 3.839993 4.587573 4.843610 12.710936 11.326805 13.726299 12.453622 13.614355 1.529835 0.000000 7.802097 6.327740 2.173963 2.736754 2.172138 1.096053 2.732646 3.431917 3.431118 4.046329 2.756651 3.904343 5.035580 5.029637 4.045514 4.034425 2.755735 5.005489 4.044827 5.017295 7.535593 8.745791 0.000000 6.711375 6.370650 2.184725 2.750579 3.941985 3.436107 5.434895 1.095533 3.438983 2.775972 4.054800 2.173156 5.036687 4.058709 5.019958 6.286509 6.286209 7.675975 7.675760 8.292303 7.057366 8.543273 4.342562 0.000000 10.573924 9.723354 3.943616 5.434192 2.184254 3.436056 2.752218 3.439423 1.095527 6.291515 6.292456 2.174213 8.300980 7.681714 7.675866 2.783294 4.046946 4.068315 5.019556 5.035693 10.701927 12.120027 4.340743 4.337914 0.000000 4.704539 4.654836 2.752098 2.178838 5.052788 4.054864 6.426962 2.774475 5.041414 1.095782 3.426252 4.068821 3.427401 2.156152 3.899377 7.587545 6.837383 8.869075 8.235922 9.161977 5.158533 6.683918 4.547732 2.296223 6.039819 0.000000 6.422072 4.593502 2.759791 2.183494 4.072224 2.780653 4.805906 4.061011 5.033790 3.428398 1.095443 5.024904 3.440345 3.922654 2.160771 5.910362 4.888035 6.875948 6.018096 6.929378 5.922540 6.996813 2.277327 4.557659 6.048761 4.342718 0.000000 9.172594 8.750253 3.448642 4.704194 3.447910 3.903983 4.706635 2.172746 2.173208 5.096556 5.889473 1.095690 7.365357 6.463267 7.103767 5.099400 5.881506 6.470026 7.103716 7.363116 9.511195 10.995157 5.000032 2.496996 2.498773 4.568651 6.030209 0.000000 2.210600 2.748817 4.720994 3.467949 7.142976 5.903925 8.399277 5.097742 7.371287 2.183028 3.918713 6.471371 2.174272 1.091078 3.436836 9.640324 8.576351 10.843601 9.908572 10.971584 2.796079 4.318252 6.033785 4.564604 8.417984 2.493971 5.013677 6.992163 0.000000 4.904085 2.645710 4.706733 3.452321 6.462313 5.087268 7.206321 5.886179 7.347842 3.902013 2.168273 7.098830 2.186674 3.446991 1.098120 8.359875 7.085094 9.257560 8.122747 9.157574 4.041740 4.798159 4.539905 6.022639 8.406278 4.997483 2.477632 8.014693 4.346964 0.000000 11.784459 10.522639 5.041318 6.410388 2.748521 4.042438 2.181581 5.034328 2.780360 7.578944 6.822547 4.070771 9.153978 8.864423 8.214990 1.095970 3.435557 2.171639 3.915106 3.439290 11.681429 12.973949 4.530606 6.032137 2.317182 7.616901 6.215165 4.576354 9.761751 8.692723 0.000000 9.546549 8.156744 4.064279 4.804025 2.751080 2.777532 2.181635 5.017228 4.042936 5.916654 4.890392 5.004510 6.948450 6.895688 6.023079 3.435514 1.095943 3.914557 2.171215 3.438815 9.309868 10.470211 2.284328 6.031733 4.536755 6.224602 4.399708 6.006895 7.805801 6.406389 4.346288 0.000000 3.222964 1.023198 6.247426 4.782420 8.342416 6.928719 9.229756 7.216531 9.068127 4.519659 3.940706 8.570976 2.076408 3.381191 2.537971 10.450639 9.094345 11.408953 10.179103 11.291851 2.063434 2.506349 6.509506 7.054733 10.159412 5.485810 4.614363 9.363134 3.752149 2.300300 10.750894 8.302736 0.000000 13.716548 12.261387 7.126040 8.377527 4.709059 5.884513 3.454559 7.359562 5.093978 9.628663 8.553013 6.467204 10.959373 10.837821 9.880413 2.173786 3.914883 1.095888 3.436925 2.179783 13.495816 14.694473 6.007203 8.406485 4.569335 9.761074 7.782723 6.994006 11.785119 10.182453 2.493970 5.010437 12.360227 0.000000 11.839038 10.285100 6.466221 7.212646 4.710495 5.092273 3.454738 7.347731 5.884879 8.377102 7.089291 7.096888 9.181761 9.287645 8.128905 3.915303 2.173772 3.437004 1.095876 2.179974 11.489693 12.521297 4.544833 8.405915 6.018031 8.717671 6.402780 8.011022 10.217313 8.290597 5.010974 2.493447 10.280142 4.346189 0.000000 13.754427 12.171917 7.695243 8.711961 5.445943 6.293018 3.953032 8.292689 6.293771 9.969572 8.672386 7.680647 10.983571 11.028435 9.855569 3.444327 3.444200 2.182965 2.183116 1.095624 13.425999 14.508255 6.024557 9.387927 6.042019 10.228479 7.868060 8.416565 11.992297 10.022041 4.343914 4.343570 12.168388 2.515480 2.515946 0.000000 3.181855 2.760646 8.438292 6.958469 10.696889 9.298619 11.685218 9.189066 11.272686 6.364498 6.322237 10.588200 4.133257 5.020503 4.962293 12.885542 11.619111 13.898377 12.731140 13.833476 2.190396 1.105945 8.986956 8.794587 12.366095 7.134320 7.053474 11.242346 4.871300 4.770088 13.105315 10.824357 2.562310 14.829044 12.836405 14.721560 0.000000 2.562066 3.368916 8.931392 7.462372 11.260208 9.875144 12.308169 9.581906 11.755849 6.596027 7.086600 10.989061 4.671756 5.187858 5.800587 13.581636 12.206643 14.629581 13.361060 14.534323 2.148219 1.099250 9.630805 9.104838 12.841875 7.173538 7.961143 11.580069 4.704485 5.846072 13.821970 11.332106 3.575094 15.602713 13.431082 15.443347 1.791868 0.000000 3.181809 2.758992 8.437638 6.957040 10.584271 9.169486 11.470840 9.319393 11.275250 6.362003 6.321417 10.702445 4.131249 5.017482 4.961574 12.762859 11.211894 13.696466 12.262071 13.471840 2.190184 1.105920 8.745934 9.039553 12.366267 7.123795 7.061712 11.432384 4.864127 4.774896 13.114525 10.311671 2.559960 14.690548 12.235173 14.316649 1.790937 1.791835 0.000000 C20H17NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,20,18,19,12,16,17,9,8,10,11,14,15,6,21,7,4,5,3,13,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s3;s5;s4;s4;s8s9;s2;s10s13;s11s13;s7;s7;s16;s17;s18s19;s1s2;s21;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7589487 0.0955428 0.0870381 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= 13861 NPrTT= 71389 LenC2= 11079 LenP2D= 34970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.02D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.773812774588 -900.739902857889 0.033909916699 -900.978631650347 -0.238728792458 -901.033546542956 -0.054914892609 -901.130349741506 -0.096803198550 -901.134117134179 -0.003767392673 -901.134636898828 -0.000519764648 -901.134788167693 -0.000151268865 -901.134795613032 -0.000007445339 -901.134848880411 -0.000053267378 -901.134848303312 0.000000577098 -901.134849308454 -0.000001005141 -901.134849380685 -0.000000072231 -901.134849436097 -0.000000055412 -901.134849440194 -0.000000004097 -901.134849440369 -0.000000000176 -901.134849440389 -0.000000000020 -901.134849440 17 8.964587464875e+02 -5.099928146066e+03 1.799751770102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712563. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 9.11D+02 1.72D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.45D+02 2.25D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 5.32D-01 6.89D-02. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.39D-04 1.29D-03. 90 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.68D-08 1.60D-05. 15 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 5.00D-12 2.71D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.08D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.573 -2.039 227.806 -14.316 3.735 119.833 664.256 -11.533 483.644 -50.424 20.202 217.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3243.200S 2018-03-12T13:21:22.000+01:00 -18.74322 -14.04891 -10.01385 -9.95908 -9.91842 -9.91838 -9.91811 -9.91643 -9.91507 -9.91120 -9.91032 -9.90801 -9.90793 -9.90733 -9.90722 -9.90698 -9.90616 -9.90606 -9.90496 -9.90475 -9.90453 -9.90227 -0.95640 -0.86884 -0.79366 -0.78070 -0.76613 -0.71729 -0.70020 -0.68318 -0.68128 -0.67507 -0.65556 -0.64627 -0.58519 -0.57370 -0.55969 -0.55176 -0.53393 -0.51740 -0.51425 -0.49260 -0.47846 -0.44768 -0.43511 -0.43351 -0.41980 -0.41288 -0.40983 -0.39994 -0.39265 -0.38645 -0.38486 -0.37848 -0.37501 -0.37127 -0.36651 -0.35841 -0.35039 -0.33958 -0.33616 -0.32629 -0.32368 -0.31373 -0.31124 -0.30499 -0.29528 -0.29254 -0.27714 -0.24866 -0.23183 -0.23090 -0.22738 -0.20869 -0.20487 -0.18941 -0.06837 -0.05904 -0.04184 -0.03945 -0.03277 -0.01322 0.00768 0.04017 0.08116 0.08354 0.09426 0.09747 0.10034 0.10067 0.11803 0.12488 0.12608 0.12844 0.13273 0.13347 0.14009 0.14348 0.15866 0.15969 0.16572 0.17109 0.17368 0.18444 0.19468 0.19906 0.20293 0.20614 0.21318 0.21393 0.22023 0.22319 0.22851 0.24355 0.24587 0.25332 0.25961 0.26557 0.26750 0.27348 0.27634 0.28475 0.28986 0.29397 0.30071 0.30455 0.31556 0.31832 0.31997 0.32669 0.33096 0.33716 0.34619 0.34636 0.34869 0.35577 0.36670 0.37089 0.37551 0.37648 0.37928 0.38201 0.38680 0.38946 0.39194 0.39414 0.40104 0.40662 0.40770 0.41162 0.42482 0.42866 0.43381 0.43514 0.44225 0.45397 0.45513 0.46013 0.46251 0.47630 0.48654 0.49552 0.50213 0.50392 0.51674 0.52408 0.53440 0.54285 0.56329 0.57231 0.58064 0.58785 0.61136 0.61747 0.62573 0.63078 0.63457 0.64033 0.64297 0.65213 0.66147 0.66554 0.68523 0.69095 0.71681 0.73519 0.74799 0.76147 0.78198 0.80673 0.82384 0.82825 0.86163 0.87438 0.89771 0.91122 0.92010 0.93288 0.93634 0.95072 0.95775 0.96367 0.96719 0.97927 0.99157 1.00395 1.04099 1.04374 1.05525 1.06716 1.07525 1.09288 1.09476 1.12634 1.14454 1.16605 1.17845 1.19448 1.20407 1.22265 1.23112 1.25579 1.27284 1.29381 1.31647 1.33960 1.37746 1.41283 1.46801 1.47578 1.48550 1.66840 22.26270 22.39636 22.40893 22.46055 22.54509 22.55171 22.55665 22.57540 22.60462 22.60866 22.61780 22.64315 22.67704 22.68386 22.71927 22.72508 22.73364 22.77096 22.78327 22.80300 31.48579 41.53774 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 O N C C 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 -0.256425 -0.439250 0.358199 0.349914 0.365840 -0.569819 0.319662 -0.413562 -0.416384 -0.392727 -0.383940 -0.239466 0.485454 -0.369354 -0.472505 -0.395936 -0.398357 -0.236166 -0.240131 -0.242223 0.210987 -0.800469 0.245880 0.244027 0.243589 0.239533 0.241343 0.224862 0.307283 0.217019 0.239447 0.241239 0.309102 0.225453 0.225533 0.229398 0.236752 0.269620 0.236583 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 O N C C C C C C C C C C C C C C C C C C C C -0.256425 -0.130147 0.358199 0.349914 0.365840 -0.323939 0.319662 -0.169535 -0.172795 -0.153194 -0.142597 -0.014604 0.485454 -0.062071 -0.255487 -0.156489 -0.157119 -0.010713 -0.014598 -0.012826 0.210987 -0.057515 0.00000 9.28911785e-02 -1.29359367e+00 -7.87446013e-01 4.11573101e+02 -2.03850506e+00 2.27806473e+02 -1.43158242e+01 3.73488795e+00 1.19832709e+02 -84.9512 -9.2984 -4.2607 -0.0010 -0.0009 -0.0003 1.2804 25.5062 38.6964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -84.9489 25.4141 38.6712 42.5487 64.8239 74.1327 96.0312 100.1758 127.6523 160.0922 200.3915 230.1349 262.1628 291.1358 314.4411 354.2170 362.6374 391.6866 405.5568 411.3376 427.8101 482.3653 500.2834 538.4603 541.6137 581.6884 611.0080 611.9408 619.7452 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