Gaussian 09 GINC-KIMIK2111 CBGUSER 000145137 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.68989999999974 0 1 AuxInfo=1/0/N:22,24,20,21,16,17,25,14,19,11,18,12,26,7,13,8,9,23,10,15,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.1/rA:43ClOO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s7;s6;s4;s6;s9s10;;s10s11;s5s13;s8;s8;s13;s15;s16;s17;s13;s1s18;s20s21;s19s23;s3s9;s7;s7;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s25;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26673.inp" -scrdir="/scratch/" chk=000145137.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145137 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 35 16 16 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 0 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 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 R44 R45 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 26 23 6 7 26 5 10 15 9 11 8 27 28 16 17 12 26 12 14 14 29 30 15 18 22 31 19 20 32 21 33 23 34 25 35 24 36 24 37 38 39 40 25 42 41 43 1.721 1.3629 1.426 1.233 1.2535 1.3983 1.4054 1.3948 1.3948 1.5006 1.0987 1.0969 1.3905 1.3903 1.3949 1.4564 1.3949 1.3948 1.3948 1.0866 1.0878 1.3923 1.3949 1.4937 1.087 1.3923 1.3948 1.0865 1.3949 1.0865 1.3948 1.0877 1.3948 1.0869 1.3949 1.086 1.3949 1.0861 1.0952 1.0948 1.0954 1.3948 1.086 1.0871 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 6 5 4 2 2 9 2 2 2 8 8 27 7 7 16 6 6 12 4 4 12 6 6 14 9 9 10 15 15 18 10 10 11 5 5 13 8 8 20 8 8 21 13 13 23 15 15 25 16 16 24 17 17 24 13 13 13 38 38 39 1 1 18 20 20 21 19 19 23 3 3 9 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 7 10 15 9 11 11 8 27 28 27 28 28 16 17 17 12 26 26 12 14 14 14 29 29 10 30 30 18 22 22 11 31 31 13 19 19 20 32 32 21 33 33 23 34 34 25 35 35 24 36 36 24 37 37 38 39 40 39 40 40 18 25 25 21 42 42 23 41 41 9 43 43 117.0021 110.0028 109.9869 120.8742 119.1265 119.9994 109.0481 111.2957 109.2241 109.6626 110.2667 107.3313 119.6852 119.6809 120.6339 119.9996 120.8538 119.1466 120.0161 119.9843 119.9995 120.0051 120.8768 119.1159 119.9988 120.8521 119.149 119.816 121.1473 119.0366 119.9975 120.5387 119.4637 120.6057 119.0325 120.3618 119.6891 120.9077 119.4029 119.6837 120.9324 119.3838 120.0023 120.1294 119.8683 119.8179 120.7221 119.46 119.9936 120.0112 119.9951 119.9961 120.01 119.9939 110.7279 110.3351 111.8012 109.2271 106.9494 107.6769 120.0216 119.9796 119.9989 120.0036 120.0025 119.9939 120.0031 119.1928 120.8041 123.0096 119.6489 117.3414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 7 7 6 6 6 10 5 5 4 4 2 2 11 11 2 2 9 9 2 2 27 27 28 28 7 7 17 17 7 7 16 16 6 6 26 26 6 6 12 12 4 4 14 14 4 4 12 12 6 6 29 29 18 18 22 22 15 15 22 22 15 15 15 18 18 18 5 5 13 13 8 8 32 32 8 8 33 33 13 13 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 18 18 2 2 2 2 2 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 6 6 7 7 7 5 10 10 15 15 9 9 9 9 11 11 11 11 8 8 8 8 8 8 16 16 16 16 17 17 17 17 12 12 12 12 26 26 26 26 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 25 25 25 25 9 11 8 27 28 15 12 14 13 19 12 26 12 26 14 29 14 29 16 17 16 17 16 17 20 32 20 32 21 33 21 33 10 30 10 30 3 43 3 43 9 30 9 30 11 31 11 31 10 31 10 31 5 19 5 19 23 34 23 34 38 39 40 38 39 40 25 35 25 35 24 36 24 36 24 37 24 37 1 25 1 25 23 41 23 41 21 42 21 42 20 42 20 42 19 41 19 41 -120.0032 59.9942 151.2963 30.189 -88.1401 179.994 -89.9689 90.0113 -90.0098 89.9958 -179.9971 -0.0398 0.0056 179.9629 -179.9928 0.5551 0.0046 -179.4476 -90.0184 90.0036 32.0803 -147.8977 150.0599 -29.9181 -179.9748 0.2116 0.003 -179.8107 179.9802 -0.158 0.0024 179.8642 -0.0056 -179.965 -179.9635 0.0771 -179.9777 -0.0762 -0.0201 179.8814 179.9756 -0.0644 -0.0047 179.9554 -179.9654 -0.0736 0.0149 179.9067 -0.0148 -179.9078 179.447 -0.446 -179.996 -0.0016 -0.0142 179.9802 0.0021 -179.9239 -179.9801 0.0939 -51.6981 69.3499 -170.8471 128.2839 -110.6681 9.1348 179.9924 0.0525 -0.0021 -179.942 -0.0092 -179.9466 179.8073 -0.1301 -0.0018 179.9604 -179.8657 0.0965 179.9968 0.001 -0.077 179.9272 0.0052 -179.9845 179.9458 -0.0439 0.0098 -179.9752 179.9473 -0.0378 -0.0044 179.9807 -179.9665 0.0186 179.9995 -0.0109 -0.0046 179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 13980 LenP2D= 43148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00369 0.00682 0.00866 0.01245 0.01622 0.01623 0.01672 0.01892 0.01992 0.02092 0.02115 0.02144 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02166 0.02167 0.02171 0.02176 0.02177 0.02182 0.02189 0.02191 0.02207 0.02283 0.02408 0.02563 0.06645 0.06967 0.07045 0.07150 0.07341 0.08003 0.11300 0.13847 0.15160 0.15716 0.15983 0.15993 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16023 0.16037 0.16050 0.16080 0.16152 0.19566 0.21972 0.21999 0.22127 0.22210 0.22336 0.22411 0.23323 0.23442 0.23677 0.24235 0.24644 0.24789 0.24989 0.24996 0.25058 0.25216 0.25514 0.28431 0.30735 0.32079 0.32806 0.33326 0.33547 0.33838 0.34010 0.34103 0.34138 0.34264 0.34440 0.35044 0.35108 0.35147 0.35176 0.35207 0.35218 0.35271 0.35274 0.35278 0.35360 0.35702 0.36875 0.38219 0.42312 0.42327 0.42520 0.42679 0.42838 0.42929 0.44122 0.45990 0.46431 0.46467 0.46499 0.46536 0.46615 0.46622 0.46817 0.46942 0.47136 0.47685 0.48991 0.52114 0.52460 0.87686 0.89801 RFO step: Lambda=-2.31238859D-08. 1 2 3 0.00178327 0.00000153 0.00000000 0.00000087 0.00000002 0.00000002 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 R44 R45 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 A68 A69 A70 A71 A72 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 D95 D96 D97 D98 3.44398 2.63207 2.82715 2.38636 2.47625 2.69975 2.70064 2.71571 2.68301 2.85001 2.09299 2.09248 2.67894 2.67791 2.66338 2.81345 2.68100 2.68565 2.65674 2.06511 2.06892 2.70796 2.67575 2.86398 2.06940 2.69232 2.66857 2.07251 2.66939 2.07260 2.65929 2.06718 2.65367 2.06749 2.67337 2.06994 2.67262 2.06991 2.08597 2.08658 2.08458 2.66774 2.07046 2.06674 2.10130 2.06372 1.99664 2.00546 2.02290 2.16585 2.09444 1.87898 1.88783 1.89136 1.94961 1.94669 1.90738 2.10119 2.10120 2.08076 2.08368 2.10755 2.09195 2.19075 2.01435 2.07809 2.08630 2.11380 2.08308 2.10879 2.07483 2.09956 2.06370 2.11977 2.09972 2.11507 2.05949 2.10862 2.01776 2.16185 2.10358 2.10221 2.08738 2.09357 2.10256 2.08777 2.09284 2.09484 2.09341 2.09494 2.10750 2.06470 2.11099 2.09437 2.09366 2.09515 2.09406 2.09380 2.09533 1.93972 1.93941 1.93610 1.85293 1.89727 1.89579 2.07375 2.07454 2.13489 2.09240 2.09533 2.09545 2.06187 2.11797 2.10335 2.15270 2.11241 2.01807 -3.13732 0.00465 3.13994 1.03058 -1.03538 3.14131 -0.00121 3.14094 -3.14027 0.00135 -3.14069 0.00117 0.00054 -3.14079 3.14051 -0.00084 -0.00068 3.14115 -1.50359 1.62868 0.56653 -2.58438 2.70686 -0.44406 3.12943 -0.00571 -0.00295 -3.13808 -3.13054 0.00523 0.00183 3.13761 0.00001 -3.14143 3.14134 -0.00011 -3.14154 0.00000 0.00032 -3.14132 -3.14142 0.00002 -0.00041 3.14104 3.14133 -0.00038 0.00026 -3.14145 0.00028 -3.14119 -3.14154 0.00017 3.14088 -0.00074 0.00008 -3.14153 -0.00013 3.14145 3.14067 -0.00093 -1.01091 1.04841 -3.12389 2.13149 -2.09237 0.01852 -3.14076 0.00065 0.00085 -3.14092 0.00280 -3.14050 3.13791 -0.00538 -0.00057 3.14125 -3.13632 0.00550 -3.14093 0.00093 0.00067 -3.14065 -0.00008 3.14154 -3.14149 0.00014 -0.00149 3.13917 -3.14139 -0.00072 0.00038 -3.14028 -3.14143 0.00108 3.14104 -0.00058 -0.00082 3.14075 0.00002 0.00003 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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-0.00001 0.00005 -0.00002 0.00004 0.00015 0.00013 0.00012 0.00016 0.00014 0.00013 -0.00005 -0.00010 0.00001 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00006 -0.00007 -0.00003 0.00000 0.00002 0.00005 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00005 0.00018 -0.00026 -0.00003 -0.00006 0.00014 0.00010 -0.00014 0.00000 0.00007 0.00001 0.00002 -0.00003 0.00001 0.00007 0.00004 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00007 -0.00007 -0.00003 0.00010 -0.00002 0.00013 0.00009 -0.00011 -0.00004 -0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00009 -0.00006 -0.00004 -0.00003 0.00006 -0.00006 0.00003 0.00003 -0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00079 -0.00094 0.00131 0.00138 0.00130 0.00010 0.00004 0.00010 0.00033 0.00039 -0.00013 -0.00026 0.00001 -0.00011 0.00012 -0.00002 -0.00004 -0.00018 -0.00196 -0.00204 -0.00188 -0.00195 -0.00204 -0.00211 -0.00008 -0.00012 -0.00001 -0.00004 0.00011 0.00014 0.00003 0.00007 0.00005 0.00002 0.00018 0.00015 -0.00082 -0.00082 -0.00095 -0.00095 -0.00003 0.00000 -0.00009 -0.00006 0.00001 0.00000 0.00007 0.00006 -0.00001 0.00001 0.00014 0.00015 0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00007 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 3.44403 2.63226 2.82689 2.38633 2.47619 2.69989 2.70074 2.71557 2.68301 2.85008 2.09300 2.09249 2.67891 2.67793 2.66345 2.81349 2.68094 2.68564 2.65674 2.06509 2.06891 2.70791 2.67577 2.86398 2.06940 2.69230 2.66860 2.07251 2.66937 2.07260 2.65928 2.06718 2.65367 2.06749 2.67335 2.06994 2.67263 2.06991 2.08597 2.08658 2.08458 2.66774 2.07046 2.06674 2.10131 2.06378 1.99662 2.00539 2.02283 2.16582 2.09453 1.87896 1.88796 1.89145 1.94950 1.94665 1.90734 2.10120 2.10118 2.08078 2.08365 2.10764 2.09190 2.19071 2.01433 2.07815 2.08624 2.11384 2.08311 2.10875 2.07482 2.09962 2.06368 2.11980 2.09970 2.11504 2.05949 2.10865 2.01774 2.16181 2.10363 2.10222 2.08738 2.09356 2.10254 2.08778 2.09285 2.09481 2.09342 2.09496 2.10747 2.06472 2.11100 2.09435 2.09366 2.09517 2.09407 2.09381 2.09531 1.93971 1.93944 1.93610 1.85292 1.89728 1.89578 2.07375 2.07451 2.13493 2.09240 2.09534 2.09544 2.06185 2.11799 2.10334 2.15270 2.11242 2.01807 -3.13811 0.00372 3.14124 1.03196 -1.03408 3.14141 -0.00117 3.14105 -3.13994 0.00174 -3.14082 0.00091 0.00055 -3.14090 3.14063 -0.00087 -0.00071 3.14097 -1.50555 1.62665 0.56466 -2.58633 2.70482 -0.44617 3.12935 -0.00582 -0.00296 -3.13813 -3.13044 0.00537 0.00187 3.13767 0.00006 -3.14141 3.14152 0.00004 3.14083 -0.00082 -0.00062 3.14092 -3.14145 0.00002 -0.00050 3.14097 3.14134 -0.00038 0.00033 -3.14139 0.00028 -3.14118 -3.14141 0.00032 3.14091 -0.00076 0.00013 -3.14154 -0.00011 3.14149 3.14067 -0.00091 -1.01094 1.04838 -3.12392 2.13148 -2.09238 0.01850 -3.14081 0.00058 0.00087 -3.14092 0.00276 -3.14052 3.13791 -0.00537 -0.00058 3.14125 -3.13637 0.00546 -3.14092 0.00093 0.00067 -3.14067 -0.00008 3.14156 -3.14147 0.00018 -0.00144 3.13921 -3.14135 -0.00069 0.00036 -3.14030 -3.14148 0.00105 3.14102 -0.00062 -0.00082 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.006188 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.276463e-08 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 R44 R45 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 26 23 6 7 26 5 10 15 9 11 8 27 28 16 17 12 26 12 14 14 29 30 15 18 22 31 19 20 32 21 33 23 34 25 35 24 36 24 37 38 39 40 25 42 41 43 1.8225 1.3928 1.4961 1.2628 1.3104 1.4286 1.4291 1.4371 1.4198 1.5082 1.1076 1.1073 1.4176 1.4171 1.4094 1.4888 1.4187 1.4212 1.4059 1.0928 1.0948 1.433 1.4159 1.5156 1.0951 1.4247 1.4121 1.0967 1.4126 1.0968 1.4072 1.0939 1.4043 1.0941 1.4147 1.0954 1.4143 1.0953 1.1038 1.1042 1.1031 1.4117 1.0956 1.0937 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 6 5 4 2 2 9 2 2 2 8 8 27 7 7 16 6 6 12 4 4 12 6 6 14 9 9 10 15 15 18 10 10 11 5 5 13 8 8 20 8 8 21 13 13 23 15 15 25 16 16 24 17 17 24 13 13 13 38 38 39 1 1 18 20 20 21 19 19 23 3 3 9 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 7 10 15 9 11 11 8 27 28 27 28 28 16 17 17 12 26 26 12 14 14 14 29 29 10 30 30 18 22 22 11 31 31 13 19 19 20 32 32 21 33 33 23 34 34 25 35 35 24 36 36 24 37 37 38 39 40 39 40 40 18 25 25 21 42 42 23 41 41 9 43 43 118.2425 114.3991 114.9043 115.9036 124.094 120.0023 107.6577 108.1645 108.3667 111.7046 111.5371 109.2848 120.3892 120.3897 119.219 119.3863 120.7536 119.8601 125.5205 115.4139 119.0656 119.5362 121.1121 119.3517 120.8249 118.8789 120.2961 118.2412 121.4536 120.3052 121.1846 118.0002 120.8152 115.6093 123.8646 120.5261 120.4479 119.5981 119.953 120.4678 119.6202 119.9111 120.0254 119.9436 120.031 120.7508 118.2986 120.9506 119.9986 119.9579 120.0434 119.9809 119.9658 120.0533 111.1377 111.1198 110.9304 106.1652 108.7055 108.621 118.8174 118.8624 122.3202 119.8856 120.0538 120.0606 118.1363 121.3508 120.5129 123.3404 121.0324 115.6272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 7 6 6 6 10 5 5 4 4 2 2 11 11 2 2 9 9 2 2 27 27 28 28 7 7 17 17 7 7 16 16 6 6 26 26 6 6 12 12 4 4 14 14 4 4 12 12 6 6 29 29 18 18 22 22 15 15 22 22 15 15 15 18 18 18 5 5 13 13 8 8 32 32 8 8 33 33 13 13 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 18 2 2 2 2 2 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 6 6 7 7 7 5 10 10 15 15 9 9 9 9 11 11 11 11 8 8 8 8 8 8 16 16 16 16 17 17 17 17 12 12 12 12 26 26 26 26 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 25 25 25 9 11 8 27 28 15 12 14 13 19 12 26 12 26 14 29 14 29 16 17 16 17 16 17 20 32 20 32 21 33 21 33 10 30 10 30 3 43 3 43 9 30 9 30 11 31 11 31 10 31 10 31 5 19 5 19 23 34 23 34 38 39 40 38 39 40 25 35 25 35 24 36 24 36 24 37 24 37 1 25 1 25 23 41 23 41 21 42 21 42 20 42 20 42 19 41 19 -179.7554 0.2667 179.9052 59.0478 -59.3229 179.9839 -0.0694 179.9628 -179.924 0.0774 -179.9482 0.0672 0.0307 -179.954 179.9381 -0.0483 -0.0389 179.9746 -86.1493 93.3166 32.4599 -148.0743 155.0916 -25.4425 179.303 -0.327 -0.169 -179.799 -179.367 0.2996 0.1051 179.7716 0.0006 -179.9909 179.9854 -0.0061 180.0032 0.0002 0.0186 180.0156 -179.99 0.0014 -0.0232 179.9682 179.985 -0.0217 0.0149 -179.9917 0.0161 -179.9771 -179.9972 0.0096 179.9589 -0.0424 0.0047 -179.9966 -0.0074 179.992 179.9474 -0.0532 -57.9212 60.0693 -178.9856 122.1256 -119.8839 1.0612 -179.9525 0.0371 0.049 -179.9614 0.1602 -179.9371 179.7889 -0.3084 -0.0324 179.9806 -179.698 0.315 -179.962 0.0532 0.0386 -179.9463 -0.0045 179.9972 -179.9938 0.0079 -0.0856 179.8613 -179.9882 -0.0413 0.022 -179.9249 -179.991 0.0621 179.9683 -0.0334 -0.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.68989999999974 AuxInfo=1/0/N:22,24,20,21,16,17,25,14,19,11,18,12,26,7,13,8,9,23,10,15,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.1/rA:43ClOO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s7;s6;s4;s6;s9s10;;s10s11;s5s13;s8;s8;s13;s15;s16;s17;s13;s1s18;s20s21;s19s23;s3s9;s7;s7;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s25;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.948132 0.000000 10.670460 4.075197 0.000000 6.447944 5.550825 5.087674 0.000000 5.910921 6.094179 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3.447213 7.458988 9.365327 7.374762 8.790204 13.707203 8.715270 12.837431 3.920779 2.177346 15.078745 13.472529 3.441797 1.095349 13.319337 15.589646 2.179824 14.860223 7.176369 5.540141 4.777257 7.081405 9.501622 9.410302 5.017500 2.506606 15.810271 12.932793 4.347779 0.000000 6.020449 7.915973 5.181670 4.041756 2.797739 6.756682 9.217379 10.324020 5.541408 4.628967 6.953455 4.333784 2.173004 6.020528 2.881036 10.998201 10.899676 3.286333 4.228654 12.131209 12.042964 1.103848 4.489386 12.619837 4.896153 5.842705 9.430726 9.270228 7.996815 3.423402 6.506149 10.763603 10.584237 3.536065 4.968780 12.744955 12.595047 0.000000 6.003699 7.950446 5.212675 4.069715 2.826137 6.791134 9.250472 10.357056 5.576321 4.661756 6.986533 4.369201 2.173025 6.052106 2.894913 10.833665 11.127918 3.273514 4.237843 11.984965 12.253056 1.104170 4.479558 12.652462 4.895491 5.875914 9.292776 9.472653 8.029177 3.459457 6.535032 10.434982 10.971602 3.515369 4.983115 12.473444 12.927268 1.765316 0.000000 5.229163 9.443774 6.529225 5.239394 3.930944 8.273564 10.750433 11.861450 7.047248 6.025654 8.425653 5.816895 2.169845 7.413288 3.483694 12.428245 12.522796 2.631225 4.651133 13.561292 13.649247 1.103112 4.035652 14.138450 4.886105 7.293565 10.867324 10.872579 9.459151 4.884966 7.800119 12.096765 12.269004 2.374090 5.607895 14.095293 14.244814 1.793421 1.792734 0.000000 2.920856 10.464460 9.783454 4.865496 4.695353 9.075255 11.165722 12.635788 8.653442 6.279928 8.265660 7.315680 3.964228 6.860196 3.458041 13.376871 13.408029 3.455149 2.183152 14.757200 14.786178 5.479702 2.181024 15.417303 1.093674 9.789972 10.936964 10.941776 8.832724 7.228308 6.341968 12.953894 13.011507 4.346627 2.535955 15.387024 15.435986 5.971829 5.971056 5.955131 0.000000 18.410375 6.056970 8.714279 11.714760 12.381450 7.448562 5.441611 3.933496 8.223444 10.289085 8.287202 9.622359 14.628468 9.672015 13.797059 3.441003 3.440985 16.026539 14.486823 2.180430 2.180142 14.162289 16.590097 1.095639 15.890987 7.781591 5.944301 5.940704 8.005674 10.294469 10.409800 4.346816 4.346496 16.731533 13.967686 2.511798 2.511667 13.561704 13.594053 15.069073 16.496488 0.000000 12.192204 2.389283 2.068559 5.978820 6.207370 2.714572 3.792277 4.123079 2.210221 4.667437 4.129810 3.476606 8.189176 4.908049 7.622683 4.548245 4.679403 9.605108 8.625527 5.401673 5.513978 7.532326 10.385413 5.836137 9.974014 1.111962 4.385223 4.392217 4.837863 3.796609 5.989662 4.602409 4.830406 10.191794 8.437567 6.023975 6.201641 6.938312 6.970930 8.390030 10.792244 6.705545 0.000000 0.7329754 0.0481208 0.0459247 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= 267 267 267 268 268 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 13637 LenP2D= 41854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.70D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 263 265 265 265 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1528.44768729787 -1527.91120559082 0.536481707053 -1526.90546119519 1.005744395631 -1528.73103149219 -1.825570297004 -1528.80422554797 -0.073194055780 -1528.83508056880 -0.030855020834 -1528.83919217718 -0.004111608379 -1528.83978437715 -0.000592199963 -1528.83985544667 -0.000071069528 -1528.83987360928 -0.000018162606 -1528.83969079687 0.000182812406 -1528.83965318421 0.000037612663 -1528.83969573192 -0.000042547705 -1528.83969771828 -0.000001986368 -1528.83969777026 -0.000000051972 -1528.83969783654 -0.000000066289 -1528.83969783943 -0.000000002881 -1528.83969783961 -0.000000000181 -1528.83969783965 -0.000000000045 -1528.83969783959 0.000000000060 -1528.83969784 20 1.524320201487e+03 -7.814227121334e+03 2.645050981621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896769. IVT= 296476 IEndB= 296476 NGot= 2818572288 MDV= 1771584432 LenX= 1771584432 LenY= 1771492787 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20253482e+00 1.44806591e+00 3.60353172e-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 43 17 8 8 7 7 6 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 -0.045308873 -0.000883963 0.009337677 0.010186326 -0.025601094 -0.025528472 -0.019264424 -0.042127244 0.003808265 0.013101507 0.000217029 0.035824445 -0.017793226 -0.002239791 -0.035904074 -0.009758176 0.015636902 0.002312748 0.018631964 0.017534586 0.016922172 -0.019294436 0.010869553 0.000789939 0.001431592 -0.007735337 -0.001980545 0.031232270 -0.004758623 0.003537629 -0.007056050 0.011422407 0.003150458 -0.015301483 -0.000299273 0.003356126 -0.002724714 -0.018616087 -0.002989191 0.002328648 0.014093986 0.001366296 -0.024125716 0.007838764 -0.003699751 -0.000229626 -0.010124125 0.007910139 0.006495945 0.007284306 -0.008247098 -0.007917320 -0.001662376 0.000948061 -0.000990245 0.009722688 -0.000488862 0.002129288 -0.010304053 0.007305190 0.008232413 0.004903993 -0.008292800 0.002283175 -0.006842185 -0.001983147 0.029129202 0.001543706 -0.005699604 0.011698159 -0.004775935 -0.000689327 -0.004936058 0.012433801 0.000649529 0.021451845 0.014470030 -0.004347115 -0.005420835 -0.001962602 0.004836779 0.001017467 0.008506738 -0.001228211 0.004033157 0.003959503 -0.001300575 0.001747358 -0.006685501 -0.000554741 -0.004460026 0.003938767 0.000778752 -0.005648232 -0.001404362 0.003952075 -0.003308866 0.005126799 -0.003004280 -0.001419199 -0.004365909 0.000337940 0.003458950 0.004144628 -0.000850432 0.001655714 -0.005063929 0.003805005 0.004621602 0.002491527 -0.003971772 0.007116687 -0.000738016 -0.003744339 0.007072252 -0.003165251 0.003092788 -0.003512475 -0.002982230 0.001134882 -0.004019288 0.003518723 0.000996835 0.006188955 -0.002539144 -0.000143311 0.007244792 0.005218596 -0.001506080 0.045308873 0.011436193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1528.90283636630 -1528.90287975369 -0.000043387391 -1528.90287968609 0.000000067597 -1528.90287990312 -0.000000217023 -1528.90287994442 -0.000000041302 -1528.90287994953 -0.000000005107 -1528.90287994995 -0.000000000419 -1528.90287995001 -0.000000000067 -1528.90287995007 -0.000000000061 -1528.90287995 9 1.522344842009e+03 -7.688892476628e+03 2.583929633400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896769. IVT= 296476 IEndB= 296476 NGot= 2818572288 MDV= 1771584432 LenX= 1771584432 LenY= 1771492787 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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0.22410 0.50872 0.21357 0.51535 0.25228 0.51536 0.25223 0.50543 0.24647 0.50538 0.24706 0.51184 0.27198 0.51102 0.23288 0.51523 0.25024 0.51050 0.27154 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 43 Cl O O N N C 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 -0.052075 -0.258704 -0.213250 -0.118521 -0.082758 0.245945 -0.466304 0.477815 0.240420 0.171002 -0.317047 -0.407743 0.401506 -0.366623 -0.016066 -0.380123 -0.393149 -0.372640 -0.274463 -0.224496 -0.224489 -0.786702 -0.101422 -0.226974 -0.215242 -0.206753 0.222797 0.222611 0.258630 0.312476 0.254302 0.236293 0.234943 0.263882 0.277713 0.232375 0.232407 0.248102 0.247555 0.216185 0.256099 0.234529 0.217959 0.00000 2.09931627e+00 1.56063016e+00 4.31074904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3359 3.9667 1.0957 6.7385 -143.1392 -159.1923 -154.7603 9.2709 2.4859 -1.6727 9.2247 -6.8284 -2.3963 9.2709 2.4859 -1.6727 617.4581 55.2937 -8.0452 9.4877 -58.6357 -16.0436 108.4349 -0.9736 12.8461 -32.1899 -26602.3250 -1758.8201 -487.5289 -202.5344 -227.8038 -49.6241 -168.8750 -161.3007 -164.7796 -4593.4495 -4418.9819 -368.0139 -83.4793 -52.8937 -21.8340 0 -1528.90288 7.535E-9 1.563E-5 6.8583642,-5.0767407,-1.7816234,6.8926843,1.8481953,-1.24358 C01 [X(C21H17Cl1N2O2)] 2.0993163 1.5606302 0.4310749 @ -0.000020468 -0.000000883 0.000003715 0.000057664 0.000032196 0.000013260 -0.000000308 -0.000001803 0.000002376 -0.000069757 -0.000020560 -0.000000879 0.000043480 0.000018002 0.000002332 -0.000052919 -0.000003379 -0.000008859 -0.000051845 -0.000044609 -0.000016462 0.000012702 -0.000000955 0.000009031 0.000033135 0.000019903 0.000008295 0.000056444 -0.000014684 -0.000008189 0.000014560 0.000002718 0.000006681 -0.000026850 0.000006710 -0.000005385 0.000016107 -0.000007444 -0.000003104 -0.000017239 -0.000001874 0.000006556 -0.000026544 0.000019253 0.000010273 -0.000004840 0.000012654 -0.000004426 -0.000000437 -0.000006286 -0.000009653 -0.000011889 -0.000003288 0.000000868 0.000009510 -0.000007915 -0.000003529 0.000009501 -0.000002110 -0.000004047 -0.000006726 0.000007243 -0.000005329 -0.000006115 -0.000001430 -0.000007498 0.000030603 -0.000007062 0.000002260 0.000000681 0.000000847 0.000004055 -0.000007361 0.000000675 0.000006811 0.000000379 -0.000006989 -0.000012238 0.000004523 -0.000004664 0.000005315 0.000004106 0.000013050 0.000006169 -0.000003760 -0.000000229 0.000001868 0.000002854 -0.000001080 -0.000001580 -0.000000518 -0.000001473 0.000004203 0.000000764 -0.000001062 -0.000000091 -0.000000867 0.000006545 0.000000022 0.000001122 -0.000002530 0.000001400 0.000000954 -0.000001043 0.000007523 0.000001009 0.000000150 -0.000002437 0.000000319 0.000005367 -0.000002363 0.000004901 0.000002684 0.000002817 0.000002355 -0.000006649 -0.000001782 -0.000000659 -0.000000667 -0.000000193 -0.000001654 -0.000003004 0.000004229 0.000000998 0.000002692 -0.000004290 0.000002087 0.000002982 -0.000007726 347.68989999999974 AuxInfo=1/0/N:22,24,20,21,16,17,25,14,19,11,18,12,26,7,13,8,9,23,10,15,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.1/rA:43ClOO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s7;s6;s4;s6;s9s10;;s10s11;s5s13;s8;s8;s13;s15;s16;s17;s13;s1s18;s20s21;s19s23;s3s9;s7;s7;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s25;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000145137 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.68989999999974 0 1 AuxInfo=1/0/N:22,24,20,21,16,17,25,14,19,11,18,12,26,7,13,8,9,23,10,15,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.1/rA:43ClOO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s7;s6;s4;s6;s9s10;;s10s11;s5s13;s8;s8;s13;s15;s16;s17;s13;s1s18;s20s21;s19s23;s3s9;s7;s7;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s25;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32081.inp" -scrdir="/scratch/" chk=000145137-Freq.chk nprocshared=8 mem=21GB #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 000145137 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 35 16 16 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 0 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 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| 0.000150 0.000035 0.108511 0.026291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.806297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2053.7151285190 302 704 302 95 95 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 43 43 43 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 0 347.68989999999974 AuxInfo=1/0/N:22,24,20,21,16,17,25,14,19,11,18,12,26,7,13,8,9,23,10,15,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.1/rA:43ClOO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s7;s6;s4;s6;s9s10;;s10s11;s5s13;s8;s8;s13;s15;s16;s17;s13;s1s18;s20s21;s19s23;s3s9;s7;s7;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s25;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.366774 0.000000 10.773896 4.069245 0.000000 6.757256 5.658151 5.293225 0.000000 6.047877 6.368283 5.088753 1.310375 0.000000 10.986758 1.392834 3.709054 4.266213 5.016275 0.000000 13.292884 1.496061 5.563237 6.536414 7.428440 2.479975 0.000000 14.691416 2.425190 6.131221 7.939689 8.747597 3.731403 1.508159 0.000000 10.249049 2.398766 2.424435 3.802389 4.201714 1.437092 3.776336 4.814454 0.000000 8.154760 4.232120 4.307357 1.428644 2.303207 2.841757 5.165098 6.537620 2.459351 0.000000 10.446426 2.484514 4.896123 3.720993 4.762898 1.419790 2.900137 4.381220 2.474177 2.462808 0.000000 8.840536 3.694200 2.889435 2.531598 2.794486 2.457518 4.936730 6.116639 1.409402 1.418726 2.838625 0.000000 4.114981 8.691894 6.670622 3.593839 2.422022 7.376078 9.820271 11.099333 6.405521 4.724801 7.184832 5.016014 0.000000 9.068872 3.744500 5.120908 2.409040 3.576479 2.441379 4.305581 5.780629 2.831533 1.421186 1.405885 2.447775 5.971495 0.000000 4.620978 7.767344 6.398258 2.310118 1.429119 6.399912 8.771266 10.125247 5.630419 3.606601 6.013730 4.223593 1.432991 4.719062 0.000000 15.382772 3.235904 6.551193 8.679995 9.438987 4.519915 2.539163 1.417633 5.476212 7.284440 5.225638 6.791521 11.749958 6.588714 10.819904 0.000000 15.437613 3.302163 6.681270 8.727581 9.504086 4.577143 2.538703 1.417091 5.564121 7.335949 5.244255 6.870614 11.824777 6.612356 10.880466 2.445226 0.000000 2.788219 10.062591 8.064420 4.753860 3.719428 8.727606 11.147800 12.457948 7.803556 6.003911 8.440714 6.405888 1.415946 7.162785 2.445114 13.114605 13.185679 0.000000 4.093634 8.431371 7.606471 2.774825 2.518202 7.038792 9.254775 10.686798 6.510965 4.203414 6.380095 5.151853 2.481384 4.989254 1.424715 11.417047 11.459870 2.826723 0.000000 16.711379 4.471310 7.424966 10.021789 10.728945 5.814652 3.837930 2.456174 6.663363 8.612961 6.598275 8.024154 13.003940 7.966349 12.126624 1.412148 2.825065 14.385012 12.772871 0.000000 16.762797 4.520429 7.541426 10.063886 10.787256 5.860142 3.838096 2.456322 6.736924 8.657447 6.613648 8.092287 13.072661 7.986575 12.181655 2.825432 1.412579 14.450889 12.811987 2.448550 0.000000 5.324234 8.436877 5.779574 4.151854 2.841532 7.231178 9.711050 10.860715 6.050981 4.925393 7.335290 4.774795 1.515554 6.310502 2.572328 11.452111 11.544542 2.543132 3.877959 12.619422 12.704572 0.000000 1.822475 10.550032 9.020755 4.964325 4.225839 9.173011 11.499035 12.885045 8.427375 6.347580 8.673264 7.019245 2.445266 7.311971 2.798519 13.577881 13.634373 1.407239 2.415482 14.900071 14.952503 3.835021 0.000000 17.364781 4.999506 7.882938 10.651558 11.348973 6.387010 4.345974 2.837857 7.220207 9.228745 7.196147 8.608531 13.622935 8.584161 12.758415 2.448095 2.447901 15.013957 13.420469 1.414688 1.414286 13.207576 15.546596 0.000000 2.792519 9.835269 8.848208 4.177806 3.790379 8.442793 10.650693 12.088066 7.887632 5.606021 7.768343 6.511992 2.870714 6.370912 2.459200 12.812759 12.855167 2.469316 1.404260 14.171062 14.210238 4.386246 1.411708 14.824707 0.000000 11.104874 2.806991 1.262809 5.039930 5.156056 2.543602 4.301809 4.930351 1.488813 3.818148 3.841025 2.508472 7.084387 4.320330 6.558569 5.426733 5.547157 8.500068 7.612365 6.396255 6.500096 6.423419 9.304047 6.880583 8.939787 0.000000 13.154178 2.120851 6.021049 6.452999 7.420266 2.745354 1.107563 2.176402 4.085643 5.149951 2.826821 5.100831 9.820008 4.167286 8.712027 2.715411 3.410232 11.110063 9.099507 4.101994 4.592478 9.809730 11.383849 4.868630 10.477249 4.778257 0.000000 13.160986 2.123266 6.029314 6.458562 7.426631 2.750363 1.107292 2.174109 4.092647 5.155592 2.829615 5.107902 9.827172 4.170941 8.718321 3.430351 2.684429 11.117273 9.104763 4.605789 4.080285 9.817700 11.390417 4.865128 10.482767 4.785960 1.806338 0.000000 11.181295 2.773779 5.864030 4.571637 5.709900 2.193957 2.582241 4.079604 3.472684 3.445341 1.092806 3.931291 8.120662 2.162612 6.881674 4.955171 4.940323 9.325255 7.088423 6.329110 6.317859 8.362581 9.447411 6.911290 8.443351 4.733836 2.330358 2.329228 0.000000 8.405918 4.559694 2.565721 2.809496 2.534599 3.446026 5.898032 6.976599 2.162294 2.185992 3.933422 1.094824 4.396709 3.445078 3.891880 7.589566 7.682868 5.812320 5.047487 8.753441 8.835650 3.897745 6.609090 9.321977 6.317230 2.699964 6.102458 6.110269 5.026111 0.000000 8.784178 4.655379 6.190123 2.568857 3.870243 3.441754 4.973252 6.479603 3.926261 2.163393 2.180151 3.429111 6.123021 1.095081 4.755396 7.296710 7.301138 7.171388 4.703070 8.691334 8.695562 6.705922 7.107155 9.314775 6.011752 5.414970 4.708684 4.710858 2.502553 4.336669 0.000000 14.955150 3.300130 6.461785 8.339447 9.097861 4.394725 2.744332 2.179065 5.318300 6.988752 5.021977 6.548125 11.382618 6.307947 10.448491 1.096727 3.438897 12.725492 11.022546 2.177960 3.922153 11.119592 13.167651 3.441737 12.400453 5.361352 2.520505 3.764961 4.784521 7.342751 6.989406 0.000000 15.055632 3.415156 6.694269 8.427689 9.217871 4.499178 2.744213 2.178856 5.478318 7.084286 5.056933 6.693453 11.519787 6.352315 10.560038 3.439180 1.096775 12.855669 11.101689 3.921832 2.177937 11.288377 13.271368 3.441297 12.478657 5.576133 3.730971 2.464695 4.757860 7.513427 6.998241 4.344842 0.000000 2.906718 10.843617 8.513232 5.724922 4.598410 9.542950 11.994782 13.258598 8.523516 6.901600 9.359235 7.153950 2.178945 8.123977 3.443140 13.887802 13.967105 1.093905 3.920427 15.122874 15.196849 2.750461 2.172044 15.742113 3.452689 9.079917 11.991127 11.998780 10.280908 6.444681 8.197276 13.502847 13.647708 0.000000 4.971371 7.949044 7.670854 2.459835 2.748818 6.565075 8.629985 10.100290 6.252159 3.818968 5.730042 4.987376 3.459098 4.324405 2.169030 10.856173 10.885481 3.920395 1.094070 12.236504 12.263228 4.739815 3.420106 12.886321 2.179273 7.495332 8.419418 8.423549 6.323560 5.118736 3.856576 10.464471 10.518946 5.014220 0.000000 17.303095 5.272651 7.967529 10.682335 11.357221 6.563274 4.714535 3.447173 7.341101 9.292570 7.350566 8.678978 13.591050 8.682657 12.744973 2.176887 3.920429 14.966889 13.406788 1.095365 3.441680 13.175245 15.500646 2.180090 14.794019 7.009137 4.808618 5.561409 7.099467 9.365942 9.403657 2.506723 5.017195 15.684237 12.888116 0.000000 17.390789 5.346194 8.159033 10.752016 11.454492 6.634395 4.714560 3.447213 7.458988 9.365327 7.374762 8.790205 13.707204 8.715271 12.837432 3.920780 2.177346 15.078745 13.472529 3.441797 1.095350 13.319337 15.589646 2.179824 14.860223 7.176369 5.540141 4.777257 7.081405 9.501622 9.410302 5.017501 2.506606 15.810271 12.932792 4.347779 0.000000 6.020448 7.915973 5.181671 4.041756 2.797739 6.756682 9.217380 10.324020 5.541408 4.628967 6.953455 4.333784 2.173004 6.020529 2.881036 10.998201 10.899676 3.286333 4.228654 12.131209 12.042965 1.103848 4.489386 12.619837 4.896153 5.842705 9.430726 9.270229 7.996815 3.423403 6.506149 10.763603 10.584237 3.536065 4.968780 12.744956 12.595047 0.000000 6.003698 7.950446 5.212675 4.069714 2.826136 6.791133 9.250472 10.357056 5.576320 4.661755 6.986532 4.369201 2.173025 6.052106 2.894914 10.833664 11.127917 3.273514 4.237843 11.984964 12.253056 1.104170 4.479559 12.652462 4.895491 5.875913 9.292775 9.472653 8.029177 3.459456 6.535031 10.434981 10.971601 3.515369 4.983114 12.473444 12.927268 1.765315 0.000000 5.229163 9.443775 6.529226 5.239394 3.930945 8.273564 10.750433 11.861451 7.047248 6.025654 8.425653 5.816895 2.169845 7.413289 3.483694 12.428246 12.522796 2.631224 4.651133 13.561292 13.649247 1.103113 4.035653 14.138450 4.886105 7.293566 10.867325 10.872580 9.459151 4.884967 7.800119 12.096765 12.269004 2.374090 5.607895 14.095293 14.244814 1.793421 1.792734 0.000000 2.920856 10.464460 9.783455 4.865496 4.695353 9.075254 11.165723 12.635788 8.653442 6.279928 8.265659 7.315680 3.964228 6.860196 3.458041 13.376871 13.408029 3.455150 2.183152 14.757200 14.786178 5.479702 2.181025 15.417303 1.093674 9.789973 10.936964 10.941777 8.832724 7.228308 6.341968 12.953893 13.011507 4.346627 2.535955 15.387024 15.435986 5.971829 5.971056 5.955132 0.000000 18.410375 6.056970 8.714279 11.714760 12.381450 7.448562 5.441611 3.933496 8.223444 10.289085 8.287203 9.622360 14.628469 9.672016 13.797060 3.441003 3.440985 16.026540 14.486823 2.180430 2.180141 14.162289 16.590098 1.095640 15.890987 7.781591 5.944301 5.940704 8.005674 10.294469 10.409800 4.346817 4.346497 16.731533 13.967686 2.511798 2.511667 13.561704 13.594053 15.069073 16.496488 0.000000 12.192204 2.389284 2.068558 5.978821 6.207371 2.714573 3.792277 4.123079 2.210221 4.667437 4.129811 3.476607 8.189176 4.908050 7.622685 4.548245 4.679403 9.605109 8.625528 5.401673 5.513978 7.532326 10.385414 5.836136 9.974015 1.111962 4.385224 4.392218 4.837863 3.796610 5.989663 4.602408 4.830405 10.191794 8.437568 6.023975 6.201641 6.938313 6.970930 8.390031 10.792245 6.705545 0.000000 C21H17ClN2O2 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 0 347.68989999999974 AuxInfo=1/0/N:22,24,20,21,16,17,25,14,19,11,18,12,26,7,13,8,9,23,10,15,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.1/rA:43ClOO1N2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s7;s6;s4;s6;s9s10;;s10s11;s5s13;s8;s8;s13;s15;s16;s17;s13;s1s18;s20s21;s19s23;s3s9;s7;s7;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s25;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7329754 0.0481208 0.0459247 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= 18915 NPrTT= 96737 LenC2= 13637 LenP2D= 41854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.70D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 265 265 265 265 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1528.54399698191 -1528.04889681577 0.495100166136 -1527.02745184993 1.021444965836 -1528.73663833151 -1.709186481572 -1528.84618593220 -0.109547600699 -1528.89272794832 -0.046542016117 -1528.89972890723 -0.007000958904 -1528.90216961789 -0.002440710666 -1528.90246318709 -0.000293569198 -1528.90258001755 -0.000116830461 -1528.90260258718 -0.000022569630 -1528.90263780087 -0.000035213693 -1528.90265720435 -0.000019403476 -1528.90266052909 -0.000003324740 -1528.90286883425 -0.000208305164 -1528.90286927184 -0.000000437589 -1528.90286904589 0.000000225948 -1528.90286941964 -0.000000373748 -1528.90286944289 -0.000000023247 -1528.90286944575 -0.000000002860 -1528.90286944591 -0.000000000166 -1528.90286944593 -0.000000000019 -1528.90286944593 0.000000000008 -1528.90286945 23 1.522344983553e+03 -7.688892806261e+03 2.583929824744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897265. IVT= 296972 IEndB= 296972 NGot= 2818572288 MDV= 1771583936 LenX= 1771583936 LenY= 1771492291 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= 45753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060613314. 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 2.25D+03 4.17D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 5.66D+02 3.42D+00. 129 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.49D+00 2.30D-01. 129 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 3.02D-03 4.96D-03. 103 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 4.13D-07 4.82D-05. 22 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 4.72D-11 5.88D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 6.87D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.76D-15 Solved reduced A of dimension 643 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 619.645 -16.664 232.139 1.405 1.536 145.593 1085.119 -4.835 505.396 2.864 3.936 267.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3648.600S 2017-07-21T21:13:42.000+02:00 -100.70722 -18.81908 -18.75900 -14.04327 -14.04068 -9.99657 -9.98117 -9.98086 -9.97478 -9.94715 -9.94279 -9.93544 -9.93517 -9.93404 -9.93240 -9.93135 -9.92530 -9.92510 -9.92509 -9.92479 -9.92410 -9.92319 -9.92312 -9.92192 -9.92052 -9.89244 -9.18624 -7.01190 -6.99846 -6.99785 -0.99422 -0.94760 -0.94554 -0.81813 -0.80568 -0.79574 -0.77435 -0.73888 -0.71905 -0.71217 -0.71112 -0.69211 -0.67686 -0.65030 -0.63395 -0.61149 -0.60241 -0.56843 -0.56491 -0.55419 -0.54054 -0.52578 -0.51005 -0.49760 -0.48593 -0.47607 -0.45031 -0.44959 -0.44297 -0.42692 -0.42203 -0.41408 -0.40571 -0.40363 -0.39921 -0.39337 -0.39099 -0.38997 -0.38412 -0.38131 -0.37442 -0.36466 -0.35865 -0.35603 -0.34296 -0.34064 -0.33943 -0.33653 -0.33206 -0.32333 -0.31807 -0.31712 -0.31293 -0.30496 -0.30430 -0.27922 -0.27196 -0.24970 -0.24382 -0.24360 -0.23742 -0.23578 -0.20340 -0.20235 -0.18408 -0.12260 -0.10492 -0.06554 -0.05483 -0.04972 -0.04084 -0.02129 -0.01703 -0.00038 0.03408 0.06836 0.07240 0.08960 0.09233 0.09456 0.10244 0.10508 0.11092 0.11656 0.12402 0.12479 0.13001 0.13414 0.13499 0.13677 0.14184 0.14963 0.14982 0.15533 0.16008 0.16242 0.16912 0.17745 0.17825 0.18414 0.19914 0.20341 0.20505 0.21926 0.22421 0.23524 0.24020 0.24454 0.24602 0.25029 0.25580 0.26133 0.26436 0.27643 0.27961 0.28068 0.28328 0.28394 0.28491 0.28764 0.30164 0.30269 0.30761 0.31022 0.31334 0.32505 0.32963 0.33664 0.34131 0.34256 0.34489 0.34895 0.35335 0.35666 0.35818 0.35895 0.36795 0.37162 0.37954 0.38094 0.38459 0.38670 0.38750 0.39072 0.39485 0.39691 0.40106 0.40165 0.40329 0.41093 0.41615 0.41967 0.42522 0.43140 0.43473 0.44063 0.44332 0.45145 0.45265 0.46399 0.47415 0.48117 0.48611 0.50451 0.50911 0.51404 0.53861 0.54796 0.55974 0.58508 0.59391 0.59840 0.60180 0.60396 0.60865 0.61248 0.61732 0.62060 0.63473 0.63574 0.64437 0.64803 0.65160 0.67056 0.68721 0.69534 0.70780 0.71645 0.72271 0.72659 0.74278 0.75497 0.75801 0.79694 0.81772 0.82878 0.83520 0.84275 0.85878 0.87668 0.88984 0.89588 0.90751 0.90873 0.91506 0.94333 0.95424 0.96831 0.96987 0.98719 1.00060 1.00752 1.01447 1.01843 1.05079 1.05877 1.07235 1.07713 1.08178 1.08799 1.09589 1.12256 1.12906 1.14812 1.17131 1.18510 1.21138 1.23462 1.24577 1.27474 1.28313 1.28614 1.30793 1.32538 1.34244 1.42246 1.44321 1.47355 1.49394 1.56855 1.66498 1.79733 5.87096 5.90453 5.90579 8.80732 22.24928 22.27170 22.31343 22.49759 22.50667 22.51563 22.53556 22.55732 22.56614 22.57206 22.58895 22.63589 22.64606 22.65013 22.65232 22.65953 22.69137 22.69777 22.76067 22.76893 22.77082 31.48052 31.60236 41.52261 41.54774 217.70960 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 43 Cl O O N N C 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 -0.052091 -0.258699 -0.213258 -0.118568 -0.082778 0.245792 -0.466239 0.477709 0.240372 0.171178 -0.317079 -0.407796 0.401654 -0.366542 -0.015966 -0.380075 -0.393164 -0.372806 -0.274507 -0.224455 -0.224502 -0.786750 -0.101453 -0.226978 -0.215168 -0.206658 0.222799 0.222613 0.258677 0.312470 0.254292 0.236320 0.234934 0.263926 0.277691 0.232350 0.232429 0.248104 0.247554 0.216182 0.256063 0.234521 0.217905 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 26 Cl O O N N C C C C C C C C C C C C C C C C C C C C C -0.052091 -0.258699 -0.213258 -0.118568 -0.082778 0.245792 -0.020828 0.477709 0.240372 0.171178 -0.058402 -0.095327 0.401654 -0.112250 -0.015966 -0.143755 -0.158230 -0.108880 0.003184 0.007894 0.007927 -0.074910 -0.101453 0.007543 0.040895 0.011247 0.00000 -2.11415027e+00 -1.59934731e+00 2.78942696e-02 6.19645059e+02 -1.66642761e+01 2.32138986e+02 1.40519754e+00 1.53583293e+00 1.45593311e+02 -7.8968 -4.1866 -0.0018 -0.0014 -0.0011 1.8604 5.1412 12.5627 15.3548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2519 12.2916 15.3351 28.0970 38.2932 56.0855 73.1486 95.7848 103.2414 117.1691 134.1243 136.0980 165.1652 167.5050 180.2129 193.7937 216.1880 228.0920 256.3661 269.7765 336.8602 345.1780 349.3278 377.3117 400.7189 402.7144 424.6378 452.7840 460.3175 462.2858 494.3746 530.2624 548.4733 549.1798 576.3366 593.6672 598.8907 617.1875 640.4647 664.0388 701.7977 729.7071 737.4130 748.2692 757.2214 791.1710 826.7211 837.3926 839.1693 844.0331 853.0685 872.5526 875.4337 912.6265 936.3460 959.1721 964.5461 976.1530 976.7524 977.6348 977.7721 991.0864 994.8891 1000.8809 1008.2071 1026.5827 1043.2347 1077.6144 1083.6137 1090.9749 1103.9954 1152.4707 1175.0446 1179.3933 1188.2084 1194.2697 1197.6570 1203.8583 1225.7787 1232.6211 1259.6326 1275.5316 1327.2287 1347.0647 1351.8749 1369.7471 1375.0296 1388.0869 1388.7387 1397.5104 1404.0054 1431.6901 1442.4319 1454.1986 1457.5138 1465.4477 1473.7966 1481.2672 1487.7114 1568.5433 1571.0790 1580.0352 1587.9583 1597.7746 1617.4471 1617.9430 2963.9959 2976.9186 2995.2664 3042.3079 3080.4953 3096.8425 3124.4889 3125.5299 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