Gaussian 09 GINC-KIMIK2075 CBGUSER 000040553 EM64L-G09RevD.01 7-May-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 297.6543999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,13,12,11,16,7,9,8,6,10,1,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,22.1/rA:38ClO1NN2NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s4s7;s5s7;s2s5s6;s8;s7;s9;s3;s3;s1s12;s13s16;s11;s11;s18;s19;s20s21;s6;s5;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14879.inp" -scrdir="/scratch/" chk=000040553.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040553 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 16 10 6 14 15 6 8 9 10 24 10 23 8 9 12 11 13 18 19 16 25 17 26 27 28 29 30 31 32 17 33 20 34 21 35 22 36 22 37 38 1.7209 1.2325 1.463 1.462 1.4622 1.4497 1.2894 1.4103 1.3816 1.0169 1.5191 1.0996 1.4942 1.4043 1.4046 1.4914 1.403 1.3889 1.389 1.3944 1.0882 1.3948 1.088 1.0911 1.097 1.0976 1.0954 1.0962 1.0963 1.3907 1.0869 1.3949 1.0858 1.3949 1.0865 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 6 9 9 10 3 3 3 4 4 10 8 8 9 4 4 7 5 5 7 2 2 5 8 8 18 7 7 16 9 9 17 3 3 3 27 27 28 3 3 3 30 30 31 1 1 12 13 13 16 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 3 3 3 4 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 15 15 8 10 24 24 4 10 23 10 23 23 9 12 12 7 11 11 7 13 13 5 6 6 18 19 19 16 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 17 17 16 33 33 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 110.4271 110.4227 110.4917 119.2965 127.1912 116.4218 116.2765 112.4249 108.1165 108.3937 107.2696 111.0214 109.5464 122.0921 118.1227 119.5746 124.7754 116.5105 118.697 124.4188 116.4345 119.1336 121.4347 122.7947 115.6689 119.5964 119.5714 120.8322 120.4974 120.4999 119.0027 120.7485 120.5389 118.6811 115.554 111.9187 109.5821 108.1363 104.1251 106.9267 111.4725 110.4842 112.2367 105.8573 108.4675 108.0588 120.0494 120.006 119.935 119.9303 119.1768 120.8898 119.5928 122.5795 117.7758 119.5893 121.7423 118.6658 119.9872 120.0231 119.9871 119.9885 120.0194 119.992 120.01 119.9908 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 8 8 8 6 6 10 10 24 24 9 9 24 24 3 3 4 4 23 23 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 5 5 7 7 8 8 19 19 8 8 18 18 7 7 25 25 9 9 26 26 1 1 12 12 11 11 34 34 11 11 35 35 18 18 36 36 19 19 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 10 23 4 10 23 27 28 29 27 28 29 30 31 32 30 31 32 3 10 23 7 11 7 13 7 13 2 6 2 6 2 5 2 5 2 5 4 11 4 11 5 13 5 13 16 25 16 25 18 19 18 19 17 26 17 26 20 34 20 34 21 35 21 35 1 17 1 17 16 33 16 33 13 33 13 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -178.2221 -59.998 58.6724 59.2783 177.5024 -63.8272 69.0123 -55.3417 -173.7816 -168.5286 67.1174 -51.3225 -62.6228 179.965 59.2855 174.9155 57.5033 -63.1762 -168.6766 72.6012 -47.0565 -1.7465 179.7823 25.178 -156.1566 -158.811 19.8544 -171.8093 11.7607 12.1746 -164.2553 -13.6454 162.7308 107.823 -75.8007 -131.5799 44.7963 -43.7677 134.6726 141.531 -40.0287 9.0469 -169.585 -176.3265 5.0416 172.0967 -7.8479 -2.7422 177.3132 148.5671 -31.4201 -30.0014 150.0115 177.1912 -0.7402 -4.0692 177.9994 -179.9839 -2.6651 0.003 177.3219 179.9904 -0.5932 0.0034 179.4199 -179.5195 -0.6431 0.4259 179.3023 0.7086 -178.658 178.6778 -0.6887 -179.4558 -0.1003 1.6673 -178.9773 -0.0042 179.4086 -177.4508 1.962 -0.0087 179.8926 -179.4431 0.4582 -0.001 179.8917 -179.4141 0.4786 0.0075 -179.8852 -179.8938 0.2135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 12494 LenP2D= 39910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00510 0.00868 0.00939 0.00994 0.01262 0.01336 0.01567 0.01757 0.01797 0.01916 0.01999 0.02070 0.02089 0.02104 0.02155 0.02156 0.02157 0.02159 0.02170 0.02173 0.02180 0.02182 0.02191 0.02195 0.02222 0.02268 0.02453 0.02734 0.04124 0.06184 0.06504 0.07137 0.07159 0.07617 0.07643 0.09231 0.13668 0.15179 0.15902 0.15972 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16031 0.16062 0.16184 0.16768 0.17734 0.18800 0.19936 0.21653 0.21994 0.22004 0.22435 0.22835 0.23546 0.24069 0.24559 0.24585 0.24972 0.25032 0.25784 0.28314 0.30267 0.30909 0.32359 0.33400 0.33901 0.34000 0.34067 0.34106 0.34296 0.34882 0.34962 0.35046 0.35133 0.35182 0.35221 0.35250 0.35266 0.35277 0.35458 0.36004 0.36934 0.38426 0.40436 0.40674 0.41677 0.42153 0.42352 0.43079 0.44469 0.44845 0.45766 0.46146 0.46308 0.46483 0.46721 0.46897 0.47546 0.51438 0.67616 0.88981 RFO step: Lambda=-3.28428011D-07. 1 2 3 0.00173574 0.00000143 0.00000000 0.00000081 0.00000016 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.44282 2.37067 2.77512 2.79222 2.79127 2.78682 2.49081 2.68156 2.66418 1.93747 2.94201 2.14221 2.83180 2.70600 2.68944 2.83295 2.68703 2.68656 2.68670 2.64799 2.06619 2.65642 2.07094 2.08032 2.11893 2.08559 2.08015 2.08612 2.11796 2.66682 2.06648 2.66869 2.06923 2.66196 2.06746 2.67092 2.07024 2.67627 2.07033 2.07060 1.96735 1.96785 1.95681 2.09067 2.24164 2.05127 1.97963 1.91885 1.95656 1.94718 1.86765 1.92191 1.84905 2.12363 2.09094 2.06831 2.16632 2.04049 2.07637 2.13163 2.05994 2.09029 2.10174 2.20968 1.97174 2.12681 2.08251 2.07306 2.10073 2.08390 2.09854 2.11437 2.08305 2.08555 1.92125 1.97300 1.89812 1.90610 1.88094 1.88183 1.90539 1.89830 1.97923 1.89703 1.89583 1.88655 2.08303 2.07771 2.12243 2.06894 2.10787 2.10625 2.10347 2.09516 2.08427 2.10561 2.06498 2.11253 2.09843 2.08935 2.09539 2.09799 2.09121 2.09399 2.08772 2.09752 2.09794 3.11126 -1.09682 0.97381 0.87402 2.94912 -1.26343 1.04966 -1.08711 3.10668 -2.99052 1.15590 -0.93351 -0.95786 -3.02527 1.15844 3.08259 1.01518 -1.08429 -2.84898 1.30533 -0.69665 -0.04276 3.09964 0.72493 -2.47211 -2.58438 0.50177 3.10177 -0.03331 0.12221 -3.01288 -0.18853 2.94607 1.91650 -1.23208 -2.31627 0.81833 -0.73104 2.40973 2.43729 -0.70512 0.02197 -3.06324 3.13716 0.05195 3.08979 -0.04635 -0.02591 3.12114 2.66570 -0.43254 -0.47513 2.70981 -3.12358 0.04094 -0.03607 3.12844 -3.10639 0.00921 -0.00792 3.10768 3.11313 -0.01650 0.01354 -3.11608 3.12993 -0.01742 -0.01717 3.11866 -0.00695 -3.13118 3.11168 -0.01254 -3.11330 0.01094 0.03404 -3.12490 -0.00337 3.13170 -3.11913 0.01593 -0.00789 3.13506 3.12141 -0.01884 0.00917 -3.13698 -3.12587 0.01117 -0.00358 -3.14061 3.13666 -0.00037 0.00000 -0.00001 -0.00003 0.00007 0.00002 -0.00007 -0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00010 -0.00003 -0.00005 -0.00012 -0.00004 -0.00006 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00007 0.00001 -0.00007 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00003 0.00011 -0.00014 -0.00001 0.00004 -0.00003 -0.00004 0.00004 0.00000 -0.00008 0.00006 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00006 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00003 -0.00003 -0.00009 0.00017 -0.00002 -0.00003 0.00004 -0.00003 -0.00018 -0.00011 -0.00013 -0.00005 0.00002 -0.00004 0.00002 -0.00011 -0.00007 -0.00003 -0.00001 -0.00001 0.00000 -0.00005 -0.00007 0.00002 0.00000 -0.00001 -0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00004 -0.00020 -0.00009 0.00004 0.00004 -0.00004 0.00005 0.00011 -0.00002 -0.00001 -0.00017 0.00005 0.00001 -0.00010 0.00007 0.00017 -0.00001 -0.00016 0.00005 -0.00003 -0.00002 -0.00003 -0.00008 0.00012 -0.00022 0.00010 0.00013 -0.00008 0.00002 0.00007 0.00001 -0.00003 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0.00007 -0.00005 -0.00001 -0.00014 -0.00010 0.00003 -0.00001 0.00007 0.00004 -0.00007 0.00008 -0.00003 0.00012 0.00015 -0.00043 0.00001 0.00003 -0.00013 0.00003 0.00035 0.00014 0.00005 0.00004 -0.00011 -0.00015 -0.00010 0.00009 0.00012 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00006 -0.00009 -0.00002 -0.00003 0.00007 -0.00003 0.00001 -0.00011 -0.00001 -0.00012 0.00000 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00012 -0.00021 0.00036 0.00020 -0.00002 -0.00005 0.00005 -0.00018 -0.00017 -0.00004 0.00012 0.00038 -0.00008 0.00000 0.00004 -0.00002 -0.00020 0.00026 -0.00006 -0.00010 0.00011 -0.00001 -0.00001 0.00017 -0.00016 0.00017 -0.00002 -0.00015 0.00009 -0.00003 -0.00007 0.00000 0.00004 -0.00004 -0.00002 -0.00004 -0.00018 0.00001 0.00030 -0.00005 -0.00007 -0.00018 0.00002 0.00031 -0.00004 -0.00003 0.00000 0.00011 -0.00011 0.00005 0.00002 -0.00007 0.00005 -0.00018 0.00013 0.00007 -0.00027 0.00020 0.00004 -0.00007 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00056 -0.00064 -0.00089 -0.00077 -0.00085 -0.00110 -0.00061 -0.00058 -0.00037 -0.00070 -0.00067 -0.00046 0.00083 0.00060 0.00074 0.00088 0.00064 0.00078 -0.00029 -0.00005 -0.00021 0.00013 -0.00046 0.00089 0.00084 0.00072 0.00067 -0.00031 -0.00075 -0.00014 -0.00057 0.00008 0.00055 -0.00016 0.00031 0.00029 0.00076 0.00006 0.00066 -0.00030 0.00030 -0.00049 -0.00044 -0.00012 -0.00007 0.00045 0.00062 0.00010 0.00027 0.00150 0.00147 0.00094 0.00091 0.00006 0.00006 0.00001 0.00000 0.00012 0.00016 0.00016 0.00020 -0.00009 0.00009 -0.00013 0.00005 -0.00027 -0.00006 -0.00045 -0.00023 0.00003 -0.00010 0.00004 -0.00010 0.00021 0.00035 -0.00001 0.00013 -0.00007 -0.00015 -0.00011 -0.00019 0.00001 0.00002 -0.00018 -0.00017 -0.00005 0.00009 0.00003 0.00017 0.00008 -0.00006 0.00007 -0.00007 -0.00006 0.00002 -0.00006 0.00009 0.00006 -0.00026 -0.00001 0.00000 -0.00009 0.00000 0.00017 0.00003 -0.00008 -0.00001 -0.00009 -0.00019 -0.00008 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00007 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00010 0.00001 -0.00010 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00017 0.00016 0.00011 0.00001 -0.00001 0.00001 -0.00013 -0.00007 -0.00007 0.00010 0.00021 -0.00003 0.00001 -0.00006 0.00004 -0.00003 0.00026 -0.00022 -0.00005 0.00008 -0.00004 -0.00004 0.00009 -0.00005 -0.00005 0.00009 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00006 -0.00011 0.00001 0.00015 -0.00004 -0.00006 -0.00010 -0.00001 0.00020 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00012 0.00012 0.00001 -0.00013 0.00012 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00080 -0.00079 -0.00092 -0.00085 -0.00085 -0.00098 -0.00024 -0.00026 -0.00009 -0.00036 -0.00037 -0.00021 0.00046 0.00032 0.00041 0.00051 0.00036 0.00045 -0.00010 -0.00001 -0.00014 -0.00011 -0.00106 0.00051 0.00032 0.00061 0.00043 0.00016 -0.00055 0.00006 -0.00065 -0.00028 0.00048 -0.00041 0.00035 -0.00014 0.00062 0.00019 0.00115 0.00048 0.00145 -0.00027 -0.00008 -0.00056 -0.00037 0.00010 0.00028 0.00038 0.00056 0.00253 0.00211 0.00164 0.00121 0.00029 0.00021 0.00010 0.00003 -0.00008 0.00008 0.00034 0.00050 0.00008 0.00024 -0.00033 -0.00017 -0.00021 -0.00012 -0.00038 -0.00030 0.00016 -0.00013 0.00024 -0.00005 -0.00007 0.00022 -0.00015 0.00014 -0.00013 -0.00012 -0.00029 -0.00028 0.00011 0.00007 -0.00006 -0.00010 -0.00009 0.00008 -0.00011 0.00007 0.00011 -0.00007 0.00015 -0.00003 3.44276 2.37069 2.77505 2.79231 2.79133 2.78656 2.49080 2.68157 2.66410 1.93747 2.94217 2.14224 2.83172 2.70599 2.68935 2.83276 2.68695 2.68654 2.68675 2.64796 2.06622 2.65643 2.07092 2.08030 2.11891 2.08552 2.08013 2.08608 2.11795 2.66678 2.06647 2.66859 2.06923 2.66186 2.06745 2.67087 2.07022 2.67624 2.07031 2.07058 1.96733 1.96769 1.95696 2.09078 2.24165 2.05126 1.97964 1.91872 1.95649 1.94711 1.86775 1.92211 1.84902 2.12364 2.09088 2.06836 2.16629 2.04075 2.07615 2.13158 2.06002 2.09025 2.10170 2.20977 1.97169 2.12676 2.08260 2.07304 2.10074 2.08389 2.09854 2.11438 2.08306 2.08553 1.92131 1.97294 1.89802 1.90612 1.88108 1.88179 1.90533 1.89820 1.97922 1.89722 1.89582 1.88654 2.08302 2.07775 2.12239 2.06896 2.10789 2.10621 2.10347 2.09504 2.08439 2.10562 2.06485 2.11265 2.09845 2.08931 2.09541 2.09799 2.09119 2.09401 2.08772 2.09751 2.09794 3.11047 -1.09762 0.97288 0.87317 2.94828 -1.26441 1.04942 -1.08736 3.10658 -2.99087 1.15553 -0.93372 -0.95739 -3.02495 1.15885 3.08310 1.01554 -1.08385 -2.84908 1.30532 -0.69678 -0.04287 3.09857 0.72544 -2.47179 -2.58376 0.50220 3.10193 -0.03387 0.12227 -3.01353 -0.18882 2.94655 1.91608 -1.23173 -2.31641 0.81895 -0.73085 2.41089 2.43777 -0.70368 0.02170 -3.06332 3.13660 0.05158 3.08989 -0.04607 -0.02553 3.12170 2.66823 -0.43043 -0.47350 2.71102 -3.12329 0.04115 -0.03597 3.12847 -3.10647 0.00929 -0.00758 3.10818 3.11321 -0.01626 0.01321 -3.11625 3.12972 -0.01755 -0.01755 3.11836 -0.00679 -3.13131 3.11192 -0.01259 -3.11337 0.01116 0.03389 -3.12476 -0.00350 3.13157 -3.11942 0.01566 -0.00778 3.13512 3.12135 -0.01893 0.00908 -3.13690 -3.12597 0.01124 -0.00347 -3.14068 3.13681 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000029 0.009324 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.872267e-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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 16 10 6 14 15 6 8 9 10 24 10 23 8 9 12 11 13 18 19 16 25 17 26 27 28 29 30 31 32 17 33 20 34 21 35 22 36 22 37 38 1.8219 1.2545 1.4685 1.4776 1.4771 1.4747 1.3181 1.419 1.4098 1.0253 1.5568 1.1336 1.4985 1.432 1.4232 1.4991 1.4219 1.4217 1.4217 1.4013 1.0934 1.4057 1.0959 1.1009 1.1213 1.1036 1.1008 1.1039 1.1208 1.4112 1.0935 1.4122 1.095 1.4086 1.0941 1.4134 1.0955 1.4162 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 14 6 9 9 10 3 3 3 4 4 10 8 8 9 4 4 7 5 5 7 2 2 5 8 8 18 7 7 16 9 9 17 3 3 3 27 27 28 3 3 3 30 30 31 1 1 12 13 13 16 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 3 3 3 4 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 15 15 8 10 24 24 4 10 23 10 23 23 9 12 12 7 11 11 7 13 13 5 6 6 18 19 19 16 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 17 17 16 33 33 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 112.721 112.7497 112.1167 119.7867 128.4366 117.5291 113.4243 109.942 112.1027 111.565 107.0084 110.1172 105.9427 121.6752 119.8021 118.5055 124.1209 116.9115 118.9675 122.1336 118.026 119.7645 120.4207 126.6056 112.9725 121.8575 119.3192 118.7779 120.3631 119.3987 120.2374 121.1443 119.3498 119.493 110.0796 113.0445 108.7545 109.2118 107.7698 107.821 109.1708 108.7647 113.4017 108.6915 108.6229 108.0913 119.3489 119.0441 121.6062 118.5413 120.7719 120.6792 120.5201 120.0437 119.4196 120.6427 118.3148 121.0389 120.2309 119.7109 120.0571 120.2059 119.8174 119.9766 119.6175 120.1791 120.2029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 8 8 8 6 6 10 10 24 24 9 9 24 24 3 3 4 4 23 23 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 5 5 7 7 8 8 19 19 8 8 18 18 7 7 25 25 9 9 26 26 1 1 12 12 11 11 34 34 11 11 35 35 18 18 36 36 19 19 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 10 23 4 10 23 27 28 29 27 28 29 30 31 32 30 31 32 3 10 23 7 11 7 13 7 13 2 6 2 6 2 5 2 5 2 5 4 11 4 11 5 13 5 13 16 25 16 25 18 19 18 19 17 26 17 26 20 34 20 34 21 35 21 35 1 17 1 17 16 33 16 33 13 33 13 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 178.2621 -62.8434 55.795 50.0778 168.9723 -72.3893 60.1414 -62.2865 177.9994 -171.344 66.2281 -53.486 -54.8812 -173.3351 66.374 176.6193 58.1654 -62.1255 -163.2343 74.79 -39.915 -2.4499 177.596 41.5353 -141.6415 -148.0738 28.7494 177.7184 -1.9088 7.002 -172.6252 -10.8022 168.7973 109.8072 -70.5933 -132.7125 46.887 -41.8856 138.0676 139.6462 -40.4006 1.2588 -175.5107 179.7462 2.9767 177.0318 -2.6554 -1.4848 178.828 152.7333 -24.7828 -27.2232 155.2607 -178.9678 2.3455 -2.0667 179.2466 -177.9828 0.5279 -0.4537 178.057 178.369 -0.9452 0.7759 -178.5383 179.3318 -0.9984 -0.9836 178.6862 -0.3984 -179.4033 178.2864 -0.7185 -178.3787 0.6271 1.9505 -179.0437 -0.193 179.433 -178.713 0.913 -0.4518 179.6254 178.8435 -1.0792 0.5257 -179.7356 -179.099 0.6397 -0.2051 -179.9438 179.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6543999999998 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5.336710 5.107755 4.790979 2.643776 6.451342 6.552268 5.687825 1.100860 3.399267 7.192865 6.844820 7.580803 6.832199 8.830317 8.195360 9.107250 3.064099 4.224291 7.172428 5.694918 0.000000 8.200820 3.786794 2.176607 4.129860 4.420634 2.787177 5.171772 5.043787 4.896490 3.469045 6.392710 6.117264 5.696212 1.121288 2.812946 6.732266 6.576758 7.594593 6.710200 8.843624 8.094108 9.068040 2.572409 5.055234 6.614340 5.889098 1.811505 0.000000 9.665880 3.853497 2.109474 4.518524 5.256448 3.393321 6.216110 5.707414 6.016707 3.978530 6.885420 7.324207 7.018404 1.103645 2.639676 8.125113 8.019651 8.185017 6.928875 9.315483 8.232319 9.342549 3.735558 5.821140 7.731799 7.191394 1.780877 1.797994 0.000000 8.033792 4.633325 2.112178 2.379428 5.033150 2.661954 4.587693 3.446836 5.241235 4.050141 4.029543 5.476735 6.545605 3.395826 1.100769 6.705445 7.196106 5.450818 3.600314 6.303677 4.793172 6.036074 3.194940 5.956494 5.423029 7.214929 4.215996 3.815986 3.638215 0.000000 9.314322 4.858406 2.109374 3.778482 5.816401 3.391014 5.906810 4.975395 6.259592 4.601702 5.760711 6.858584 7.472736 2.676154 1.103925 7.944669 8.246555 7.173847 5.379889 8.076547 6.534074 7.805959 3.849433 6.631046 6.932415 7.964878 3.639221 3.156863 2.386356 1.791423 0.000000 7.757011 4.974699 2.180118 3.249563 5.212042 2.824213 4.803124 4.146213 5.284229 4.305443 5.058457 5.520925 6.360883 2.785364 1.120776 6.523637 6.925785 6.418357 4.919814 7.424504 6.172060 7.324003 2.767898 6.140011 5.568309 6.965642 3.819814 2.684729 3.051206 1.804377 1.800889 0.000000 2.927288 6.841983 7.485606 6.319978 4.612759 6.127193 3.953932 5.450641 3.455982 5.854341 6.271588 3.444171 2.178254 7.771766 8.174098 2.182237 1.093533 6.061048 7.610900 7.239570 8.574713 8.416927 5.401513 4.737171 4.342281 2.504792 7.635821 7.347874 8.863929 8.240094 9.223184 7.865798 0.000000 4.590226 6.147343 6.361115 4.010815 4.443322 5.068628 2.722859 2.780268 3.643772 5.164939 2.186069 2.704082 4.310632 7.520647 6.682508 3.572836 4.294356 1.094988 3.443517 2.170825 3.919098 3.437218 5.152712 4.985974 2.685697 5.225950 7.621029 7.688013 8.432347 6.059366 7.699500 6.846722 5.189097 0.000000 7.244442 5.685929 4.175431 2.515750 5.382323 3.844891 4.121927 2.696837 5.232167 4.908666 2.166528 4.724922 6.536378 5.630678 3.657783 6.123892 6.927111 3.430882 1.094051 3.917236 2.184152 3.446973 4.348737 6.291552 4.332850 7.411271 6.209906 6.021667 6.088038 2.611263 4.368288 4.056606 8.008955 4.338358 0.000000 6.149794 8.223507 8.188874 5.784821 6.812737 7.098872 5.083014 4.724876 6.120446 7.348377 3.450056 4.853638 6.779644 9.510548 8.231718 5.688938 6.600188 2.174414 3.918921 1.095522 3.440307 2.179200 7.309711 7.333271 4.373376 7.685118 9.712106 9.764262 10.298115 7.375978 9.142178 8.451121 7.386524 2.493085 5.012595 0.000000 8.328343 7.908103 6.654022 4.887031 7.481242 6.303410 5.967277 4.692594 7.199891 7.192951 3.449210 6.222601 8.391874 8.118535 6.054408 7.568985 8.566098 3.919941 2.172401 3.439398 1.095573 2.180928 6.785258 8.299544 5.547273 9.330583 8.670648 8.532880 8.504405 4.962979 6.599475 6.415286 9.595759 5.014651 2.517621 4.347239 0.000000 7.875385 8.959357 8.318313 6.125268 8.046284 7.590829 6.329867 5.439969 7.544431 8.170917 3.941530 6.273623 8.489314 9.767566 7.997552 7.397962 8.436689 3.443009 3.441829 2.180669 2.183476 1.095716 7.961098 8.719273 5.564891 9.442132 10.157680 10.122808 10.342048 6.966149 8.713988 8.291703 9.342838 4.340948 4.355059 2.512941 2.514839 0.000000 0.2745203 0.2130420 0.1418535 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= 251 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 12445 LenP2D= 39593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.36D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1355.26610029998 -1355.12276659753 0.143333702445 -1355.43084415380 -0.308077556263 -1355.50000917181 -0.069165018016 -1355.62431487549 -0.124305703680 -1355.63624320876 -0.011928333264 -1355.63871693469 -0.002473725937 -1355.63905943828 -0.000342503585 -1355.63912165799 -0.000062219715 -1355.63912445673 -0.000002798736 -1355.63906323661 0.000061220115 -1355.63906858305 -0.000005346434 -1355.63906606258 0.000002520473 -1355.63906902797 -0.000002965389 -1355.63906912082 -0.000000092852 -1355.63906912369 -0.000000002869 -1355.63906912387 -0.000000000181 -1355.63906912386 0.000000000010 -1355.63906912387 -0.000000000011 -1355.63906912 19 1.351348453570e+03 -6.921252112832e+03 2.342561631347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. 7.50194483e-01 -1.28912195e+00 -4.88568318e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034158154 -0.019692349 -0.023127582 -0.021922431 0.006522794 0.029779337 0.001701528 0.007763545 0.004923979 -0.017301297 0.023023352 -0.003331143 0.016957795 -0.005091156 -0.001986831 -0.006760229 0.011214368 0.002989761 0.006089159 0.019559065 -0.003249517 0.014955408 -0.007818676 0.001381721 -0.015379648 -0.007369434 0.006914269 0.002205779 -0.005214830 -0.006786579 -0.023652188 -0.020609498 -0.006985435 0.005503521 -0.003316805 -0.004476488 0.001085732 -0.010089378 -0.002007411 -0.017305899 0.006181995 -0.003728112 0.000930213 0.012823209 0.001210355 -0.019164461 0.019110591 0.009814497 -0.006829747 -0.013180454 0.009263837 0.015047830 -0.007139506 0.012255984 0.000612677 0.018830787 -0.009533764 0.008304898 -0.003817928 0.006420307 -0.000985357 0.009191336 -0.004237484 0.012746703 0.006194894 0.002058186 0.004509435 -0.017079561 -0.010453865 -0.003016825 0.000191769 0.006956204 0.002058862 0.004023188 0.000069466 -0.004229040 -0.002167613 0.002878909 0.006083913 -0.000423635 0.007634140 -0.000146902 -0.012150400 -0.011202023 -0.000868382 0.005080315 -0.004045066 0.005946423 -0.000850693 0.003640987 -0.005963293 0.001203020 0.000242026 0.002130329 -0.008279517 -0.013604164 0.002187935 -0.005038430 -0.000141569 -0.003879066 -0.005999732 -0.000257579 -0.007072483 -0.002215295 -0.000745374 0.004731987 -0.002554253 0.003500473 0.000622071 0.005889455 -0.002697932 0.005906898 0.003295462 0.000663482 0.034158154 0.010162291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.66245722626 -1355.66247323182 -0.000016005562 -1355.66247219963 0.000001032188 -1355.66247341950 -0.000001219869 -1355.66247343198 -0.000000012481 -1355.66247344264 -0.000000010662 -1355.66247344332 -0.000000000672 -1355.66247344335 -0.000000000035 -1355.66247344337 -0.000000000022 -1355.66247344 9 1.349925805372e+03 -6.858507711502e+03 2.312033948088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 -100.716796 -18.755190 -14.057200 -14.010058 -13.990173 -10.020338 -9.987216 -9.985067 -9.973931 -9.969643 -9.952159 -9.945510 -9.943128 -9.942050 -9.928388 -9.918162 -9.917876 -9.916442 -9.915089 -9.912624 -9.902731 -9.902500 -9.195772 -7.021622 -7.007760 -7.007409 -0.972461 -0.892978 -0.870441 -0.830846 -0.824274 -0.785155 -0.776094 -0.726867 -0.702443 -0.690522 -0.684099 -0.659331 -0.632725 -0.615861 -0.588937 -0.576311 -0.560653 -0.552066 -0.526543 -0.520221 -0.494670 -0.474645 -0.461318 -0.457533 -0.448100 -0.438363 -0.429377 -0.418406 -0.413749 -0.404529 -0.394837 -0.386494 -0.382756 -0.380528 -0.369785 -0.366024 -0.362221 -0.356815 -0.350299 -0.340588 -0.336443 -0.329230 -0.321323 -0.314761 -0.312538 -0.307856 -0.298503 -0.282926 -0.268838 -0.260601 -0.236702 -0.235966 -0.223019 -0.215670 -0.211938 -0.160287 -0.100222 -0.074806 -0.067030 -0.045472 -0.035506 -0.029555 -0.003617 0.049658 0.066255 0.079088 0.087262 0.088692 0.100712 0.106899 0.111561 0.120154 0.123534 0.127952 0.129150 0.133293 0.137582 0.139086 0.147228 0.148918 0.155734 0.167769 0.175859 0.183528 0.186185 0.189266 0.200772 0.202866 0.209747 0.212638 0.220627 0.224095 0.233080 0.239306 0.244473 0.247675 0.253548 0.259340 0.265163 0.276062 0.279773 0.283949 0.288747 0.298090 0.302144 0.311786 0.315766 0.324914 0.327553 0.332047 0.336612 0.342198 0.346562 0.349060 0.356664 0.358343 0.367256 0.372862 0.376493 0.377912 0.381213 0.389185 0.392789 0.396283 0.401823 0.405978 0.413882 0.419479 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74384 1.22402 0.97469 1.01018 1.08941 0.92806 1.79160 1.79905 1.79681 0.22835 0.22752 0.22807 0.77959 0.87716 0.84442 0.75781 0.88410 0.86070 1.13253 0.85914 0.97740 0.85496 1.05698 1.16642 1.15022 0.28869 0.38359 0.32930 1.15938 0.83087 0.83029 0.76891 0.89861 1.02870 1.08780 0.05284 0.19494 0.26114 1.15982 0.83017 0.88418 0.81037 0.90678 1.13957 0.84612 -0.04980 0.25670 0.27719 1.15915 0.83107 0.82182 0.75997 1.03937 1.04732 1.03234 0.24009 0.25429 0.24620 1.17436 0.81402 0.73344 0.62160 0.82115 0.86653 0.89542 -0.02207 0.12763 0.12832 1.17431 0.81380 0.74748 0.46354 0.86416 0.90422 0.84402 0.02164 -0.11582 0.06130 1.17441 0.81378 0.76616 0.41906 0.90755 0.89265 0.76108 -0.06101 0.10978 0.22480 1.17436 0.81391 0.75860 0.37023 0.82325 0.92624 0.82469 0.04787 -0.13196 0.08388 1.17460 0.81395 0.79325 0.27140 0.79425 0.79230 0.87221 0.11401 0.15514 0.13354 1.17436 0.81382 0.75143 0.47292 0.88661 0.90244 0.81129 -0.11303 -0.11402 0.10921 1.17436 0.81391 0.75071 0.56610 0.87616 0.91478 0.82992 0.19826 0.00505 0.20485 1.17435 0.81405 0.74858 0.56119 0.88249 0.90538 0.83727 0.18709 0.06753 0.22614 1.17427 0.81431 0.73210 0.70444 0.81781 0.91411 0.95126 0.11797 0.20293 0.21909 1.17428 0.81431 0.73263 0.69576 0.95095 0.89039 0.83719 0.22638 0.17514 0.13943 1.17447 0.81398 0.74494 0.67226 0.80368 0.91699 0.82186 0.06882 -0.01364 0.13960 1.17439 0.81407 0.75486 0.53803 0.85014 0.95176 0.81107 0.05719 0.14264 0.11608 1.17439 0.81396 0.75265 0.56603 0.89550 0.92298 0.79143 0.04705 0.19621 0.20582 1.17440 0.81396 0.75462 0.56496 0.92885 0.89101 0.78564 0.12494 0.10199 0.22752 1.17441 0.81413 0.75492 0.52481 0.91316 0.89718 0.79633 0.13207 0.00978 0.21862 1.17441 0.81412 0.75484 0.53222 0.89643 0.91970 0.78957 -0.01463 0.16556 0.19765 1.17444 0.81414 0.75729 0.53764 0.91573 0.90054 0.77983 0.12221 0.05832 0.17642 0.50464 0.26981 0.48848 0.18381 0.50940 0.19254 0.51267 0.23995 0.51055 0.21644 0.50860 0.31489 0.51277 0.26279 0.51037 0.22806 0.51313 0.26278 0.50934 0.31170 0.51052 0.22621 0.51571 0.23067 0.51214 0.22543 0.51565 0.25358 0.51550 0.25379 0.51546 0.25192 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.045351 -0.199240 -0.113480 -0.061116 -0.431627 -0.160392 0.221348 -0.008256 0.308917 0.085343 0.304970 -0.334092 -0.404060 -0.648285 -0.636451 -0.142953 -0.210223 -0.366025 -0.367877 -0.235406 -0.229873 -0.236548 0.225550 0.327707 0.298059 0.247388 0.273006 0.176514 0.224435 0.261566 0.224091 0.178956 0.263266 0.253614 0.262434 0.230763 0.230706 0.232622 0.00000 7.98871497e-01 -1.06716318e+00 -3.81642165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0305 -2.7125 -0.9700 3.5244 -137.4774 -125.5276 -137.9874 15.4347 12.0701 -14.1984 -3.8133 8.1365 -4.3232 15.4347 12.0701 -14.1984 30.2629 66.3749 47.8943 -9.8665 45.3486 -7.3653 -7.9214 17.0050 25.7866 17.9241 -4993.7258 -3959.6070 -1018.0818 332.9426 307.1528 365.1399 -246.7422 65.0266 -134.4421 -1514.6712 -1075.4799 -896.9609 -98.2135 18.8782 75.4693 0 -1355.6624734 8.877E-9 3.31E-5 -2.8350868,6.049317,-3.2142302,11.4753144,8.9738265,-10.5561722 C01 [X(C17H16Cl1N3O1)] 0.7988715 -1.0671632 -0.3816422 @ -0.000004389 -0.000000545 -0.000008037 0.000036224 -0.000005711 0.000030925 0.000030537 -0.000009049 0.000043351 -0.000076087 -0.000043267 -0.000005690 0.000015094 0.000007714 -0.000025923 0.000107593 0.000067547 -0.000045785 0.000014021 0.000016360 -0.000025813 0.000049250 0.000018305 0.000051851 -0.000039579 -0.000005302 0.000035631 -0.000041170 -0.000050551 -0.000018872 -0.000054423 -0.000075791 0.000004974 0.000005521 -0.000005861 0.000033433 0.000018712 0.000030239 -0.000017568 -0.000114501 -0.000049211 0.000008610 0.000052422 0.000063680 -0.000059427 -0.000037089 0.000030697 0.000037188 -0.000004925 0.000000713 -0.000027024 0.000047292 0.000020249 -0.000019044 0.000086813 0.000073938 -0.000021894 -0.000053170 0.000006220 -0.000027147 -0.000022399 -0.000039957 0.000013562 -0.000021598 -0.000013409 0.000003285 -0.000026876 0.000007531 0.000012374 0.000006809 0.000018209 0.000006966 0.000021180 0.000014728 0.000020575 0.000007012 0.000009653 -0.000006086 0.000013300 0.000009246 -0.000032918 0.000006440 0.000028357 0.000017076 0.000034980 -0.000011867 -0.000004489 -0.000004802 -0.000028747 0.000012051 0.000000797 -0.000032117 0.000012393 -0.000008818 0.000011233 0.000029591 0.000009495 0.000013907 0.000003409 -0.000018337 -0.000029415 -0.000035202 -0.000007071 -0.000017641 0.000006985 -0.000015483 -0.000000233 -0.000000832 -0.000001342 -0.000015665 0.000001457 -0.000011431 -0.000014188 -0.000003936 297.6543999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,13,12,11,16,7,9,8,6,10,1,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,22.1/rA:38ClO1NN2NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s4s7;s5s7;s2s5s6;s8;s7;s9;s3;s3;s1s12;s13s16;s11;s11;s18;s19;s20s21;s6;s5;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000040553 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6543999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,13,12,11,16,7,9,8,6,10,1,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,22.1/rA:38ClO1NN2NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s4s7;s5s7;s2s5s6;s8;s7;s9;s3;s3;s1s12;s13s16;s11;s11;s18;s19;s20s21;s6;s5;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16863.inp" -scrdir="/scratch/" chk=000040553-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040553 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000054 0.022085 0.005940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.162519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1840.8854932575 260 604 260 82 82 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 38 38 38 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 0 297.6543999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,13,12,11,16,7,9,8,6,10,1,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,22.1/rA:38ClO1NN2NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s4s7;s5s7;s2s5s6;s8;s7;s9;s3;s3;s1s12;s13s16;s11;s11;s18;s19;s20s21;s6;s5;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.244370 0.000000 8.029234 2.887678 0.000000 6.431516 3.384174 2.410118 0.000000 6.054963 2.313541 3.751622 2.983435 0.000000 6.728929 2.515312 1.468528 1.474724 2.474801 0.000000 4.124489 4.381394 4.314741 2.489744 2.495138 2.892035 0.000000 5.310764 4.154540 3.627293 1.318077 2.974643 2.417310 1.498527 0.000000 4.637100 3.657466 4.361063 3.103997 1.419023 2.917688 1.431952 2.559223 0.000000 7.046364 1.254507 2.510146 2.437566 1.409825 1.556843 3.167165 3.051732 2.547261 0.000000 5.586238 5.376330 4.781559 2.402795 4.285279 3.780545 2.582438 1.499131 3.800398 4.398219 0.000000 2.790194 5.774267 5.480841 3.666612 3.771915 4.134858 1.423193 2.528039 2.453804 4.547434 3.061780 0.000000 4.098673 4.678524 5.573661 4.498780 2.435491 4.188722 2.468589 3.852608 1.421915 3.708292 4.953477 2.817838 0.000000 8.655409 3.078913 1.477580 3.744234 4.212028 2.452756 5.206475 4.840449 4.935020 3.005715 6.126611 6.328012 5.915179 0.000000 8.225919 4.330030 1.477075 2.796239 4.925249 2.452744 4.821155 3.935284 5.238147 3.832297 4.806550 5.754908 6.456447 2.451201 0.000000 1.821862 6.436169 6.450232 4.878670 4.233435 5.077611 2.450532 3.816521 2.815500 5.253607 4.409820 1.401257 2.421417 7.077612 6.847239 0.000000 2.794124 5.999531 6.519717 5.240899 3.736082 5.129197 2.860437 4.357455 2.462811 4.939682 5.214753 2.455154 1.405719 6.927619 7.182760 1.411222 0.000000 5.210517 6.239106 6.078128 3.669159 4.832056 4.940646 3.035388 2.553101 4.165928 5.276986 1.421665 3.126585 5.053526 7.363887 6.206710 4.251022 5.102647 0.000000 6.709063 6.001223 4.911015 2.840283 5.358541 4.290949 3.839312 2.521129 5.046124 5.152890 1.421740 4.285528 6.271940 6.357504 4.586002 5.672071 6.548177 2.447158 0.000000 6.057423 7.468485 7.210898 4.826692 6.199067 6.196257 4.433265 3.844859 5.571816 6.579704 2.460618 4.359105 6.406772 8.568189 7.184566 5.403968 6.346950 1.412210 2.823462 0.000000 7.380484 7.270925 6.257382 4.229651 6.616161 5.689868 5.014641 3.821386 6.254522 6.479637 2.459096 5.248145 7.402473 7.718701 5.839946 6.575746 7.553913 2.824369 1.408649 2.445782 0.000000 7.095793 7.928542 7.293447 5.057071 6.980362 6.515813 5.259854 4.344304 6.480042 7.103288 2.845816 5.283076 7.465713 8.729132 7.034658 6.466111 7.472398 2.449883 2.448948 1.413391 1.416223 0.000000 5.980509 3.245989 2.159956 2.147058 2.605374 1.133609 2.608505 2.630808 2.615097 2.162950 4.072132 3.619680 3.664718 2.717528 2.851636 4.401782 4.452456 5.139645 4.720671 6.453642 6.122055 6.874131 0.000000 6.564504 2.459759 4.531660 3.931968 1.025264 3.390425 3.348880 3.906305 2.099923 2.046463 5.111294 4.518677 2.638155 4.811911 5.808737 4.769126 4.021901 5.494862 6.218362 6.821499 7.415625 7.682875 3.547333 0.000000 2.916736 6.493318 5.834433 3.894126 4.666097 4.614028 2.179149 2.727448 3.445987 5.265489 2.794772 1.093383 3.911178 6.812843 5.848336 2.168433 3.442513 2.819617 3.817097 3.838298 4.615579 4.628243 4.162518 5.473706 0.000000 4.960069 4.657361 5.972739 5.209810 2.642983 4.685737 3.458426 4.734060 2.179535 3.913446 5.893924 3.913680 1.095896 6.099738 7.014983 3.416536 2.166537 6.000459 7.196338 7.347021 8.349314 8.420586 4.217026 2.453092 5.007028 0.000000 8.864077 2.376910 2.124158 4.079711 3.831552 2.716434 5.336710 5.107755 4.790979 2.643776 6.451342 6.552267 5.687825 1.100860 3.399266 7.192865 6.844820 7.580803 6.832199 8.830317 8.195361 9.107250 3.064099 4.224291 7.172429 5.694918 0.000000 8.200820 3.786795 2.176607 4.129860 4.420634 2.787176 5.171773 5.043787 4.896490 3.469046 6.392710 6.117264 5.696212 1.121288 2.812946 6.732266 6.576759 7.594593 6.710201 8.843624 8.094108 9.068040 2.572409 5.055234 6.614340 5.889098 1.811505 0.000000 9.665880 3.853498 2.109474 4.518524 5.256448 3.393321 6.216110 5.707414 6.016707 3.978531 6.885420 7.324207 7.018404 1.103645 2.639676 8.125113 8.019652 8.185017 6.928876 9.315484 8.232319 9.342550 3.735558 5.821140 7.731800 7.191393 1.780876 1.797994 0.000000 8.033792 4.633325 2.112178 2.379428 5.033151 2.661954 4.587693 3.446835 5.241235 4.050141 4.029543 5.476734 6.545605 3.395826 1.100769 6.705445 7.196106 5.450818 3.600314 6.303677 4.793172 6.036074 3.194940 5.956494 5.423029 7.214929 4.215996 3.815986 3.638216 0.000000 9.314322 4.858407 2.109374 3.778483 5.816402 3.391015 5.906811 4.975395 6.259592 4.601702 5.760711 6.858584 7.472736 2.676154 1.103925 7.944670 8.246556 7.173847 5.379890 8.076548 6.534075 7.805959 3.849433 6.631046 6.932416 7.964879 3.639222 3.156864 2.386356 1.791424 0.000000 7.757010 4.974699 2.180118 3.249564 5.212043 2.824213 4.803125 4.146213 5.284229 4.305443 5.058457 5.520925 6.360884 2.785365 1.120776 6.523638 6.925786 6.418357 4.919814 7.424505 6.172060 7.324003 2.767899 6.140012 5.568310 6.965642 3.819814 2.684730 3.051206 1.804376 1.800889 0.000000 2.927287 6.841983 7.485607 6.319979 4.612760 6.127194 3.953932 5.450642 3.455983 5.854341 6.271589 3.444172 2.178255 7.771767 8.174099 2.182237 1.093533 6.061048 7.610900 7.239570 8.574713 8.416927 5.401513 4.737172 4.342281 2.504792 7.635820 7.347874 8.863929 8.240094 9.223185 7.865799 0.000000 4.590226 6.147342 6.361115 4.010815 4.443322 5.068628 2.722859 2.780268 3.643771 5.164938 2.186068 2.704082 4.310632 7.520648 6.682508 3.572837 4.294356 1.094988 3.443516 2.170824 3.919098 3.437218 5.152712 4.985973 2.685697 5.225950 7.621029 7.688014 8.432347 6.059366 7.699500 6.846722 5.189097 0.000000 7.244441 5.685930 4.175431 2.515750 5.382323 3.844892 4.121927 2.696837 5.232167 4.908666 2.166528 4.724922 6.536378 5.630679 3.657784 6.123892 6.927111 3.430882 1.094051 3.917236 2.184152 3.446973 4.348737 6.291552 4.332850 7.411271 6.209907 6.021668 6.088039 2.611263 4.368289 4.056606 8.008955 4.338357 0.000000 6.149794 8.223506 8.188873 5.784820 6.812737 7.098872 5.083014 4.724876 6.120445 7.348376 3.450055 4.853638 6.779643 9.510547 8.231718 5.688938 6.600188 2.174413 3.918920 1.095521 3.440306 2.179199 7.309711 7.333270 4.373376 7.685118 9.712106 9.764262 10.298115 7.375977 9.142178 8.451120 7.386524 2.493085 5.012594 0.000000 8.328342 7.908103 6.654022 4.887030 7.481242 6.303410 5.967277 4.692594 7.199890 7.192951 3.449210 6.222600 8.391873 8.118535 6.054408 7.568985 8.566098 3.919940 2.172400 3.439399 1.095573 2.180928 6.785259 8.299543 5.547273 9.330583 8.670648 8.532881 8.504405 4.962978 6.599475 6.415285 9.595759 5.014651 2.517620 4.347238 0.000000 7.875385 8.959357 8.318313 6.125268 8.046284 7.590830 6.329867 5.439969 7.544430 8.170917 3.941530 6.273623 8.489313 9.767566 7.997552 7.397962 8.436689 3.443009 3.441829 2.180670 2.183476 1.095716 7.961098 8.719273 5.564891 9.442132 10.157680 10.122808 10.342049 6.966149 8.713989 8.291703 9.342839 4.340948 4.355058 2.512940 2.514839 0.000000 C17H16ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,17,13,12,11,16,7,9,8,6,10,1,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,22.1/rA:38ClO1NN2NCC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s4s7;s5s7;s2s5s6;s8;s7;s9;s3;s3;s1s12;s13s16;s11;s11;s18;s19;s20s21;s6;s5;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2745203 0.2130420 0.1418535 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= 14196 NPrTT= 72140 LenC2= 12445 LenP2D= 39593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.36D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 250 250 250 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1355.31665292047 -1355.10624094043 0.210411980039 -1355.45144488288 -0.345203942454 -1355.51738361427 -0.065938731389 -1355.64497613740 -0.127592523124 -1355.65856640328 -0.013590265882 -1355.66177148902 -0.003205085738 -1355.66229860249 -0.000527113469 -1355.66240249524 -0.000103892749 -1355.66240850204 -0.000006006808 -1355.66246720471 -0.000058702664 -1355.66247124481 -0.000004040100 -1355.66246872484 0.000002519964 -1355.66247173772 -0.000003012879 -1355.66247184220 -0.000000104476 -1355.66247184594 -0.000000003744 -1355.66247184617 -0.000000000227 -1355.66247184629 -0.000000000116 -1355.66247184622 0.000000000064 -1355.66247185 19 1.349925805176e+03 -6.858507747379e+03 2.312033977099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 7.38D+02 1.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.40D+02 1.79D+00. 114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.11D+00 2.03D-01. 114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.01D-03 3.01D-03. 87 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.31D-07 2.97D-05. 13 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.34D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.67D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.589 -1.900 251.809 -5.137 17.688 145.232 582.661 14.451 448.860 -35.716 52.125 267.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5431.100S Sun May 7 03:27:06 2017 -100.71678 -18.75518 -14.05719 -14.01006 -13.99017 -10.02033 -9.98721 -9.98506 -9.97393 -9.96964 -9.95216 -9.94551 -9.94313 -9.94205 -9.92839 -9.91817 -9.91788 -9.91645 -9.91510 -9.91263 -9.90273 -9.90250 -9.19576 -7.02161 -7.00775 -7.00740 -0.97246 -0.89298 -0.87044 -0.83085 -0.82427 -0.78517 -0.77609 -0.72687 -0.70244 -0.69052 -0.68410 -0.65933 -0.63273 -0.61586 -0.58894 -0.57631 -0.56065 -0.55207 -0.52654 -0.52022 -0.49467 -0.47465 -0.46132 -0.45753 -0.44810 -0.43836 -0.42938 -0.41841 -0.41375 -0.40453 -0.39484 -0.38649 -0.38276 -0.38053 -0.36979 -0.36602 -0.36222 -0.35682 -0.35030 -0.34059 -0.33645 -0.32923 -0.32132 -0.31476 -0.31254 -0.30786 -0.29851 -0.28292 -0.26883 -0.26060 -0.23670 -0.23597 -0.22302 -0.21567 -0.21194 -0.16029 -0.10022 -0.07480 -0.06703 -0.04547 -0.03550 -0.02955 -0.00362 0.04966 0.06626 0.07909 0.08725 0.08868 0.10071 0.10689 0.11157 0.12014 0.12353 0.12795 0.12914 0.13329 0.13758 0.13909 0.14723 0.14893 0.15575 0.16777 0.17585 0.18354 0.18620 0.18926 0.20077 0.20284 0.20976 0.21263 0.22063 0.22409 0.23308 0.23929 0.24447 0.24766 0.25357 0.25934 0.26516 0.27605 0.27974 0.28392 0.28872 0.29810 0.30213 0.31181 0.31575 0.32491 0.32755 0.33204 0.33661 0.34219 0.34656 0.34907 0.35667 0.35835 0.36725 0.37285 0.37648 0.37792 0.38120 0.38916 0.39276 0.39627 0.40177 0.40595 0.41389 0.41948 0.42598 0.42972 0.43672 0.44177 0.45042 0.47118 0.47441 0.48219 0.49077 0.49671 0.51428 0.52562 0.52711 0.53150 0.54809 0.55833 0.57817 0.58885 0.59458 0.60074 0.61049 0.61957 0.62870 0.63756 0.64818 0.65520 0.66639 0.67652 0.68121 0.68693 0.70394 0.71850 0.73388 0.76670 0.77846 0.79725 0.81131 0.83057 0.83286 0.85366 0.86173 0.87478 0.89605 0.89941 0.90785 0.92111 0.92559 0.94517 0.94659 0.95973 0.97511 0.99201 1.00395 1.02490 1.04136 1.04594 1.06208 1.09078 1.09154 1.11861 1.12528 1.13713 1.14169 1.15667 1.16315 1.17612 1.19757 1.22270 1.22983 1.27456 1.29690 1.30805 1.31759 1.37628 1.41119 1.45967 1.48673 1.52855 1.54176 1.70934 5.86311 5.89528 5.89756 8.80553 22.25043 22.39512 22.44972 22.50515 22.54049 22.54688 22.55126 22.57047 22.60739 22.61449 22.62066 22.65543 22.66849 22.67814 22.69550 22.75522 22.77219 31.49155 31.55152 31.57706 41.54604 217.70932 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.045352 -0.199252 -0.113439 -0.061204 -0.431611 -0.160137 0.221280 -0.008278 0.308869 0.085335 0.304947 -0.334094 -0.404015 -0.648235 -0.636636 -0.142887 -0.210232 -0.366144 -0.367867 -0.235369 -0.229873 -0.236520 0.225486 0.327718 0.298059 0.247393 0.272976 0.176495 0.224426 0.261604 0.224136 0.178985 0.263275 0.253649 0.262437 0.230751 0.230707 0.232618 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 Cl O N N N C C C C C C C C C C C C C C C C C -0.045352 -0.199252 -0.113439 -0.061204 -0.103893 0.065349 0.221280 -0.008278 0.308869 0.085335 0.304947 -0.036034 -0.156621 0.025661 0.028089 -0.142887 0.053043 -0.112495 -0.105431 -0.004618 0.000833 -0.003902 0.00000 -1.17185680e+00 -6.79475909e-01 2.95978288e-01 2.90588765e+02 -1.89992594e+00 2.51809376e+02 -5.13690941e+00 1.76878728e+01 1.45231918e+02 -4.5931 0.0008 0.0015 0.0015 3.9462 4.9280 34.6006 53.5984 58.4335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5888 53.5808 58.4166 67.5800 71.1899 88.0296 131.2112 145.1994 177.7229 184.3872 219.2367 228.0108 237.3346 260.4281 285.1464 293.4425 308.3351 316.8515 335.3939 354.8343 389.7397 405.9953 425.8549 432.4556 453.3096 488.4056 494.6396 522.5588 573.6994 596.0692 616.2793 621.0066 652.5433 662.5920 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