Gaussian 09 GINC-KIMIK2034 CBGUSER 000243124 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:12,11,20,21,19,18,15,16,17,14,6,8,9,10,7,4,5,13,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:36OO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s6s7;s5;s9;s3;s6;s1s2s10;s7;s8;s9;s10;s14;s15s18;s16;s17s20;s5;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30250.inp" -scrdir="/scratch/" chk=000243124.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 5 13 13 4 7 11 5 6 9 22 8 12 8 14 15 10 16 13 17 23 24 25 26 27 28 18 29 19 30 20 31 21 32 19 33 34 21 35 36 1.4868 1.4062 1.198 1.4238 1.3958 1.4677 1.4852 1.3951 1.5126 1.1173 1.4412 1.4772 1.437 1.416 1.4109 1.4148 1.3848 1.4858 1.3861 1.104 1.1103 1.1038 1.1003 1.1 1.0999 1.3793 1.0842 1.3807 1.0878 1.4078 1.0884 1.4065 1.0908 1.4239 1.0897 1.0874 1.3966 1.0913 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 7 3 3 5 1 1 1 4 4 9 4 4 8 3 3 8 6 6 7 5 5 10 9 9 13 3 3 3 23 23 24 6 6 6 26 26 27 1 1 2 7 7 18 8 8 19 9 9 20 10 10 21 14 14 19 15 15 18 16 16 21 17 17 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 13 7 11 11 5 6 6 4 9 22 9 22 22 8 12 12 8 14 14 7 15 15 10 16 16 13 17 17 23 24 25 24 25 25 26 27 28 27 28 28 2 10 10 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 110.9272 108.6759 124.4941 125.8201 119.2794 108.8366 131.8757 107.4464 103.903 103.3921 117.0867 112.2618 111.3612 107.3816 128.1953 124.4229 107.5663 130.8046 121.611 107.5131 133.4226 119.0643 108.884 130.1854 120.8965 108.81 121.3476 129.8283 110.702 110.7444 111.0296 108.8037 108.229 107.2172 112.0576 111.496 111.5427 106.6981 107.6148 107.1487 118.8912 107.3687 133.7195 117.3756 120.7257 121.8987 119.0114 119.5868 121.4018 117.852 121.3496 120.7971 117.851 120.9651 121.1834 121.7023 119.9976 118.3001 121.2351 120.3534 118.4114 121.2472 119.1068 119.646 120.7969 119.358 119.8446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 7 7 11 11 4 4 11 11 4 4 4 7 7 7 3 3 3 6 6 6 3 3 5 5 1 1 4 4 22 22 4 4 12 12 4 4 4 8 8 8 3 3 14 14 3 3 8 8 6 6 7 7 5 5 16 16 5 5 10 10 9 9 17 17 9 9 13 13 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 14 14 33 33 16 16 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 13 13 4 4 4 4 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 4 9 22 2 10 5 6 5 6 8 14 8 14 23 24 25 23 24 25 1 9 22 1 9 22 8 12 8 12 10 16 10 16 10 16 7 15 7 15 26 27 28 26 27 28 6 15 6 15 18 29 18 29 19 30 19 30 13 17 13 17 20 31 20 31 1 2 1 2 21 32 21 32 19 33 19 33 18 34 18 34 21 35 21 35 20 36 20 36 15 34 15 34 17 36 17 36 -121.3877 3.3271 119.7288 178.2802 -3.1471 -179.662 -0.5843 11.2829 -169.6394 1.4021 179.8393 170.275 -11.2878 -85.2134 35.557 154.5508 107.6028 -131.6268 -12.6329 -74.7968 168.868 38.2189 106.3756 -9.9596 -140.6087 -0.4737 179.3499 178.4459 -1.7306 -2.2221 175.6246 116.0401 -66.1132 -112.8941 64.9526 1.3235 -178.7584 -178.5083 1.4097 -38.403 -157.9261 82.3271 141.3928 21.8697 -97.877 -1.6815 178.3866 179.7075 -0.2244 -178.1576 1.7914 0.0929 -179.9582 -179.7331 0.2755 0.1775 -179.8139 0.4444 179.2054 -177.6386 1.1223 -178.5062 1.9024 -0.8806 179.5279 1.6487 179.9196 -176.9734 1.2975 -0.5401 179.695 177.9326 -1.8323 0.0809 -179.8833 -179.8674 0.1684 -0.0096 179.9049 179.9816 -0.1038 0.1162 -179.9107 179.71 -0.3169 -0.2271 -179.97 179.5372 -0.2056 -0.1261 179.9578 179.8388 -0.0774 0.4452 -179.8133 -179.5279 0.2137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10925 LenP2D= 35712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.35D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00432 0.00804 0.00966 0.01091 0.01343 0.01455 0.01548 0.01645 0.01711 0.01754 0.01776 0.01909 0.01985 0.02009 0.02037 0.02071 0.02074 0.02084 0.02129 0.02145 0.02157 0.02161 0.02197 0.02231 0.03364 0.04499 0.05559 0.05827 0.07154 0.07192 0.07464 0.07551 0.09167 0.13431 0.15966 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16035 0.16134 0.16236 0.16554 0.17433 0.21887 0.22006 0.22076 0.22603 0.22963 0.23759 0.24487 0.24645 0.24947 0.24989 0.25136 0.25411 0.26221 0.28697 0.30455 0.30971 0.31867 0.32542 0.32751 0.33256 0.33269 0.33648 0.33758 0.33833 0.34489 0.34675 0.34732 0.34820 0.34848 0.34988 0.35025 0.35098 0.35227 0.35525 0.35960 0.36312 0.37757 0.39388 0.40216 0.41003 0.41293 0.41675 0.42224 0.43334 0.44300 0.44602 0.45394 0.46922 0.47544 0.47603 0.48042 0.48902 1.01435 RFO step: Lambda=-5.32723552D-08. 1 2 0.00059948 0.00000021 0.00000030 0.00000028 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 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 D94 D95 D96 D97 2.89936 2.69834 2.34985 2.68492 2.63827 2.77087 2.82275 2.65536 2.87064 2.09335 2.73761 2.85145 2.72120 2.67338 2.68455 2.66522 2.65772 2.81263 2.66357 2.09244 2.08373 2.08234 2.08138 2.08838 2.09304 2.66177 2.06979 2.65858 2.07109 2.67599 2.06916 2.66971 2.06884 2.69838 2.07079 2.07029 2.68445 2.07047 2.06952 1.91559 1.89398 2.19688 2.19029 2.07296 1.91207 2.29807 1.93554 1.80564 1.80761 2.06865 1.91547 1.91096 1.85670 2.25339 2.17299 1.87948 2.27478 2.12891 1.88223 2.31990 2.08101 1.90939 2.26719 2.10558 1.91921 2.12640 2.23754 1.95823 1.92361 1.90404 1.90846 1.88975 1.87771 1.96352 1.91923 1.95637 1.87557 1.87478 1.87007 2.13395 1.87443 2.27480 2.05167 2.12911 2.10238 2.07671 2.10459 2.10189 2.05999 2.11415 2.10898 2.05632 2.09865 2.12822 2.11771 2.08338 2.08209 2.11036 2.09280 2.08002 2.11550 2.08500 2.08268 2.10255 2.09451 2.08612 -2.26011 -0.02444 1.96953 -3.12640 0.01023 -3.13051 0.02289 0.07667 -3.05312 -0.01259 3.13530 3.06373 -0.07157 -1.48719 0.64402 2.70202 1.73081 -2.42117 -0.36317 -1.45237 2.74674 0.53420 1.67432 -0.40974 -2.62228 -0.02339 3.10276 3.13206 -0.02498 0.03028 3.12260 2.18046 -1.01042 -1.88804 1.20427 0.01542 -3.13625 -3.11162 0.01989 -0.44403 -2.53387 1.67104 2.67957 0.58973 -1.48854 -0.00176 -3.13490 3.13417 0.00103 3.13360 -0.01542 -0.00092 3.13325 -3.13114 0.01100 -0.00054 -3.14159 -0.02576 3.10731 -3.12342 0.00965 -3.09588 0.05764 -0.00831 -3.13798 0.00967 -3.13743 -3.12271 0.01338 -0.00443 3.14025 3.12697 -0.01154 0.00034 3.14046 -3.13395 0.00618 -0.00002 3.14143 3.14103 -0.00071 0.00226 -3.13841 3.13197 -0.00870 -0.00170 -3.14111 3.13676 -0.00265 0.00012 -3.14132 -3.14000 0.00174 0.00276 -3.14100 -3.13975 -0.00033 -0.00002 0.00006 -0.00010 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -0.00003 0.00002 -0.00004 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00008 0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00006 0.00001 -0.00007 0.00000 -0.00004 -0.00003 -0.00006 0.00005 0.00008 0.00002 -0.00006 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00005 -0.00002 0.00002 0.00003 -0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00003 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0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00005 0.00005 -0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00008 -0.00001 0.00006 0.00010 0.00002 -0.00009 0.00000 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00009 0.00010 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00005 0.00001 -0.00007 -0.00002 -0.00005 -0.00043 -0.00017 -0.00121 -0.00095 0.00040 0.00016 0.00118 0.00093 0.00074 0.00076 0.00071 -0.00018 -0.00016 -0.00020 0.00055 0.00056 0.00058 0.00022 0.00023 0.00025 -0.00014 -0.00043 0.00017 -0.00012 0.00003 -0.00004 -0.00003 -0.00010 0.00000 -0.00007 0.00038 0.00003 0.00065 0.00030 -0.00063 -0.00066 -0.00069 -0.00096 -0.00099 -0.00103 -0.00049 -0.00019 -0.00027 0.00003 0.00039 0.00015 0.00012 -0.00012 0.00026 0.00021 -0.00013 -0.00018 -0.00006 -0.00007 0.00000 -0.00001 0.00012 0.00015 0.00005 0.00007 0.00007 0.00004 0.00008 0.00005 -0.00005 0.00003 -0.00007 0.00001 -0.00017 -0.00013 0.00007 0.00010 0.00008 0.00001 0.00013 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00008 0.00002 0.00000 -0.00006 0.00007 0.00014 0.00004 0.00010 -0.00005 0.00001 -0.00005 0.00002 2.89928 2.69849 2.34977 2.68490 2.63825 2.77079 2.82279 2.65538 2.87063 2.09337 2.73762 2.85146 2.72123 2.67338 2.68453 2.66524 2.65775 2.81261 2.66360 2.09245 2.08374 2.08234 2.08138 2.08838 2.09303 2.66178 2.06979 2.65860 2.07109 2.67596 2.06916 2.66968 2.06885 2.69835 2.07079 2.07029 2.68449 2.07047 2.06952 1.91565 1.89403 2.19687 2.19030 2.07294 1.91205 2.29812 1.93546 1.80563 1.80767 2.06875 1.91549 1.91087 1.85670 2.25341 2.17296 1.87946 2.27481 2.12890 1.88223 2.31992 2.08099 1.90940 2.26722 2.10554 1.91925 2.12641 2.23749 1.95825 1.92359 1.90404 1.90847 1.88976 1.87768 1.96349 1.91929 1.95639 1.87557 1.87473 1.87006 2.13393 1.87434 2.27490 2.05168 2.12912 2.10236 2.07673 2.10460 2.10185 2.06001 2.11410 2.10901 2.05632 2.09860 2.12826 2.11771 2.08336 2.08211 2.11035 2.09278 2.08005 2.11551 2.08503 2.08265 2.10254 2.09456 2.08608 -2.26016 -0.02443 1.96946 -3.12642 0.01018 -3.13094 0.02273 0.07546 -3.05406 -0.01219 3.13546 3.06491 -0.07063 -1.48645 0.64478 2.70273 1.73063 -2.42132 -0.36337 -1.45183 2.74731 0.53479 1.67454 -0.40951 -2.62203 -0.02352 3.10233 3.13223 -0.02510 0.03031 3.12256 2.18043 -1.01051 -1.88804 1.20421 0.01580 -3.13622 -3.11097 0.02019 -0.44466 -2.53453 1.67035 2.67861 0.58874 -1.48957 -0.00225 -3.13509 3.13390 0.00107 3.13400 -0.01527 -0.00080 3.13312 -3.13088 0.01121 -0.00067 3.14142 -0.02582 3.10723 -3.12342 0.00964 -3.09575 0.05779 -0.00826 -3.13791 0.00974 -3.13740 -3.12263 0.01343 -0.00448 3.14027 3.12690 -0.01153 0.00017 3.14033 -3.13388 0.00628 0.00006 3.14144 3.14116 -0.00064 0.00224 -3.13843 3.13192 -0.00875 -0.00161 -3.14109 3.13676 -0.00271 0.00020 -3.14118 -3.13997 0.00184 0.00271 -3.14099 -3.13980 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000012 0.003157 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.166688e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 5 13 13 4 7 11 5 6 9 22 8 12 8 14 15 10 16 13 17 23 24 25 26 27 28 18 29 19 30 20 31 21 32 19 33 34 21 35 36 1.5343 1.4279 1.2435 1.4208 1.3961 1.4663 1.4937 1.4052 1.5191 1.1078 1.4487 1.5089 1.44 1.4147 1.4206 1.4104 1.4064 1.4884 1.4095 1.1073 1.1027 1.1019 1.1014 1.1051 1.1076 1.4085 1.0953 1.4069 1.096 1.4161 1.0949 1.4128 1.0948 1.4279 1.0958 1.0956 1.4206 1.0956 1.0951 -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 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 5 4 4 7 3 3 5 1 1 1 4 4 9 4 4 8 3 3 8 6 6 7 5 5 10 9 9 13 3 3 3 23 23 24 6 6 6 26 26 27 1 1 2 7 7 18 8 8 19 9 9 20 10 10 21 14 14 19 15 15 18 16 16 21 17 17 20 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 13 7 11 11 5 6 6 4 9 22 9 22 22 8 12 12 8 14 14 7 15 15 10 16 16 13 17 17 23 24 25 24 25 25 26 27 28 27 28 28 2 10 10 18 29 29 19 30 30 20 31 31 21 32 32 19 33 33 18 34 34 21 35 35 20 36 36 109.7555 108.5171 125.872 125.4945 118.7721 109.5538 131.6697 110.8985 103.4558 103.5686 118.525 109.7485 109.4899 106.381 129.1098 124.503 107.6863 130.3354 121.9773 107.844 132.9205 119.2332 109.4001 129.9006 120.6408 109.9627 121.8335 128.2018 112.1981 110.2146 109.0936 109.3465 108.2747 107.5849 112.5014 109.9637 112.092 107.4624 107.4169 107.1474 122.2662 107.3968 130.3362 117.5521 121.9889 120.4577 118.9865 120.5842 120.4293 118.0288 121.1318 120.8358 117.8183 120.2436 121.9379 121.3361 119.3691 119.2947 120.9148 119.9088 119.1764 121.2091 119.462 119.3289 120.4674 120.0065 119.526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 7 7 11 11 4 4 11 11 4 4 4 7 7 7 3 3 3 6 6 6 3 3 5 5 1 1 4 4 22 22 4 4 12 12 4 4 4 8 8 8 3 3 14 14 3 3 8 8 6 6 7 7 5 5 16 16 5 5 10 10 9 9 17 17 9 9 13 13 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 14 14 33 33 16 16 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 5 5 5 13 13 4 4 4 4 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 4 9 22 2 10 5 6 5 6 8 14 8 14 23 24 25 23 24 25 1 9 22 1 9 22 8 12 8 12 10 16 10 16 10 16 7 15 7 15 26 27 28 26 27 28 6 15 6 15 18 29 18 29 19 30 19 30 13 17 13 17 20 31 20 31 1 2 1 2 21 32 21 32 19 33 19 33 18 34 18 34 21 35 21 35 20 36 20 36 15 34 15 34 17 36 17 -129.4945 -1.4003 112.8455 -179.1293 0.5862 -179.3649 1.3116 4.3929 -174.9307 -0.7215 179.6394 175.5385 -4.1006 -85.2095 36.8998 154.8142 99.1681 -138.7226 -20.8082 -83.2149 157.3769 30.6076 95.9317 -23.4765 -150.2458 -1.3399 177.7748 179.454 -1.4314 1.7351 178.9117 124.9309 -57.8926 -108.1767 68.9998 0.8837 -179.6938 -178.2827 1.1398 -25.4411 -145.18 95.7435 153.5281 33.7892 -85.2873 -0.1011 -179.6165 179.5746 0.0592 179.5422 -0.8834 -0.0524 179.5219 -179.401 0.6302 -0.0309 180.0003 -1.476 178.0357 -178.9587 0.553 -177.3807 3.3025 -0.4763 -179.7931 0.554 -179.7616 -178.918 0.7663 -0.2537 179.9228 179.1622 -0.6613 0.0193 179.9352 -179.5619 0.354 -0.0009 179.9906 179.9679 -0.0406 0.1295 -179.8176 179.4484 -0.4987 -0.0973 -179.9722 179.723 -0.1519 0.007 -179.9845 -179.909 0.0994 0.1582 -179.9662 -179.8946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 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AuxInfo=1/0/N:12,11,20,21,19,18,15,16,17,14,6,8,9,10,7,4,5,13,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:36OO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s6s7;s5;s9;s3;s6;s1s2s10;s7;s8;s9;s10;s14;s15s18;s16;s17s20;s5;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341143 0.000000 3.257109 5.554503 0.000000 2.494048 4.648969 1.420801 0.000000 1.534273 3.611190 2.508579 1.493737 0.000000 3.509864 5.323547 2.308576 1.405155 2.645110 0.000000 4.421703 6.604898 1.396114 2.286426 3.688638 2.334680 0.000000 4.557098 6.504970 2.290037 2.285020 3.762507 1.448679 1.439998 0.000000 2.397135 3.587210 3.850782 2.589600 1.519076 3.202630 4.848434 4.562675 0.000000 2.350535 2.481421 4.825454 3.575778 2.391662 4.123247 5.849421 5.524452 1.410375 0.000000 3.455760 5.730339 1.466282 2.571027 3.002951 3.723363 2.544860 3.712421 4.472226 5.328108 0.000000 4.079570 5.342360 3.784097 2.631783 3.350660 1.508923 3.790223 2.617628 3.243729 3.918241 5.146061 0.000000 1.427898 1.243488 4.569239 3.555266 2.423610 4.291693 5.656152 5.538401 2.374400 1.488379 4.861028 4.385383 0.000000 5.659921 7.844108 2.550935 3.676664 5.016102 3.685714 1.414694 2.496526 6.232840 7.236471 3.166297 5.069787 6.958632 0.000000 5.893509 7.700936 3.625840 3.689708 5.146808 2.630531 2.467744 1.420600 5.810445 6.733255 4.972903 3.277196 6.792243 2.883241 0.000000 3.785308 4.868279 4.561319 3.347638 2.650742 3.651275 5.378885 4.942493 1.406404 2.447240 5.288897 3.446274 3.708244 6.724505 6.041666 0.000000 3.724076 3.168996 6.162098 4.853589 3.739471 5.197626 7.116857 6.640562 2.464331 1.409502 6.708692 4.655766 2.607058 8.522051 7.743040 2.870650 0.000000 6.751733 8.830700 3.764323 4.645517 6.090707 4.250741 2.414291 2.828956 7.162587 8.162831 4.557150 5.401170 7.960898 1.408548 2.466251 7.535075 9.372321 0.000000 6.852518 8.770408 4.181148 4.653538 6.147138 3.846048 2.805735 2.436064 6.987101 7.949222 5.298609 4.667777 7.891868 2.472840 1.406861 7.245456 9.033767 1.427920 0.000000 4.746742 5.240897 5.943664 4.668909 3.887237 4.812030 6.722984 6.149965 2.419706 2.790900 6.666518 4.241997 4.264639 8.082081 7.136545 1.416073 2.459474 8.821685 8.410468 0.000000 4.727718 4.555536 6.623538 5.286958 4.312237 5.473674 7.482830 6.898770 2.813167 2.416836 7.275351 4.782071 3.845438 8.884546 7.910108 2.471418 1.412752 9.656221 9.229388 1.420552 0.000000 2.092509 4.155035 2.629671 2.139295 1.107753 3.455637 3.960688 4.352915 2.158144 3.046809 2.625601 4.326324 3.045165 5.141511 5.762916 3.039032 4.322039 6.350296 6.611794 4.295293 4.813491 0.000000 4.032135 6.294803 2.145422 3.092324 3.316888 4.271610 3.158914 4.301358 4.629456 5.616625 1.107272 5.651295 5.348993 3.678517 5.540423 5.239301 6.930273 5.052128 5.835352 6.615381 7.348830 2.627947 0.000000 2.745885 4.877445 2.117354 2.769918 2.736667 4.056243 3.345902 4.326209 4.222420 4.826166 1.102663 5.336792 4.136526 4.088774 5.649829 5.252600 6.218988 5.447539 6.101909 6.545458 6.956281 2.345125 1.803016 0.000000 4.301815 6.487828 2.102686 3.413426 4.028484 4.362550 2.668173 4.023000 5.518715 6.322084 1.101929 5.837925 5.729006 2.794657 5.096277 6.346860 7.718500 4.178372 5.145442 7.730490 8.328990 3.717018 1.790391 1.778847 0.000000 3.562917 4.443439 4.183720 2.855692 3.093404 2.182211 4.482367 3.493405 2.703888 3.043705 5.389606 1.101417 3.555850 5.831758 4.286693 3.106009 3.688218 6.301341 5.656316 3.713385 3.971279 4.157507 5.914897 5.359446 6.166252 0.000000 4.820800 5.913166 4.398391 3.437246 4.299091 2.153331 4.121791 2.787471 4.281129 4.790043 5.804182 1.105125 5.104476 5.243126 3.009149 4.520677 5.456012 5.326346 4.388940 5.202337 5.630683 5.298728 6.419004 6.018322 6.351025 1.779027 0.000000 4.814241 6.070687 4.346151 3.220645 3.836654 2.181904 4.316767 3.133395 3.445345 4.277218 5.698328 1.107588 5.040273 5.544133 3.629395 3.180354 4.814810 5.801113 4.998001 3.842571 4.609823 4.687946 6.024242 5.986399 6.446204 1.780496 1.780397 0.000000 5.962583 8.184759 2.901771 4.235827 5.400249 4.533586 2.200617 3.496904 6.730980 7.720476 2.981554 5.986477 7.339752 1.095286 3.978432 7.282695 9.057267 2.178925 3.464993 8.678712 9.472554 5.326063 3.384483 3.928033 2.311333 6.666071 6.239513 6.468972 0.000000 6.343323 7.935699 4.481733 4.252580 5.608953 2.967104 3.468542 2.191715 6.025960 6.868095 5.894387 3.078922 7.054607 3.979175 1.095973 6.137739 7.724354 3.460522 2.177674 7.068616 7.802277 6.344859 6.453697 6.491785 6.105988 4.108812 2.541659 3.305021 5.074323 0.000000 4.344958 5.768863 4.315997 3.294079 2.956354 3.527487 5.000341 4.610421 2.183852 3.445094 5.086387 3.528116 4.557404 6.255046 5.645077 1.094950 3.965573 7.019246 6.760819 2.189456 3.465120 3.165139 4.899575 5.269164 6.109482 3.528577 4.601252 3.071004 6.808560 5.794368 0.000000 4.225636 3.003451 6.974614 5.696849 4.565203 6.037565 7.940638 7.468355 3.451498 2.177084 7.455222 5.449257 2.890089 9.335397 8.548884 3.965213 1.094783 10.186598 9.841082 3.463129 2.197904 5.144773 7.744086 6.853698 8.423793 4.404665 6.132021 5.700428 9.855053 8.501788 5.060144 0.000000 7.723602 9.811284 4.694389 5.683360 7.100016 5.345088 3.412113 3.924578 8.216564 9.221330 5.287004 6.487260 8.971566 2.167671 3.449137 8.583642 10.448910 1.095815 2.184268 9.882779 10.737317 7.285499 5.722255 6.198909 4.736868 7.392348 6.369832 6.865160 2.501206 4.352799 8.030096 11.258822 0.000000 7.877571 9.716305 5.275836 5.695224 7.185092 4.779158 3.901034 3.432777 7.948466 8.889345 6.382844 5.400824 8.864472 3.453188 2.171757 8.136602 9.914078 2.182760 1.095552 9.235206 10.059949 7.682311 6.904355 7.186889 6.181709 6.415347 4.964075 5.653682 4.353554 2.508213 7.633347 10.708154 2.498187 0.000000 5.788706 6.330563 6.666073 5.448465 4.807996 5.470134 7.342693 6.713795 3.415038 3.886489 7.425268 4.832579 5.359255 8.651355 7.584848 2.175295 3.445189 9.309812 8.839540 1.095645 2.177876 5.135996 7.277085 7.408485 8.481887 4.456621 5.745191 4.207428 9.270608 7.446636 2.516262 4.363705 10.349642 9.602242 0.000000 5.759694 5.315855 7.709315 6.362822 5.406259 6.470821 8.536207 7.888801 3.908154 3.416559 8.368330 5.649158 4.767764 9.937385 8.830243 3.455558 2.177770 10.665476 10.173925 2.179603 1.095145 5.887204 8.422258 8.037969 9.423737 4.830970 6.415268 5.394293 10.547125 8.638141 4.359852 2.539647 11.749846 10.961521 2.496931 0.000000 0.6546382 0.1901372 0.1688853 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= 234 234 234 235 235 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12246 NPrTT= 63321 LenC2= 10880 LenP2D= 35418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.81D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.590980213872 -898.700773762302 -0.109793548430 -898.758321613775 -0.057547851473 -898.296102883154 0.462218730621 -898.909783715560 -0.613680832406 -898.942588716818 -0.032805001257 -898.947826924494 -0.005238207676 -898.948109632524 -0.000282708030 -898.948131200794 -0.000021568270 -898.948136672567 -0.000005471773 -898.948091324982 0.000045347585 -898.948091833794 -0.000000508812 -898.948091728029 0.000000105766 -898.948091916980 -0.000000188952 -898.948091935282 -0.000000018302 -898.948091936143 -0.000000000861 -898.948091936240 -0.000000000097 -898.948091936273 -0.000000000032 -898.948091936270 0.000000000003 -898.948091936 19 8.953352057793e+02 -5.265858506644e+03 1.885155839753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24998620e-01 1.82511858e+00 2.59979624e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007157591 -0.006613687 0.008255355 -0.035482697 -0.064930645 -0.012801601 -0.001650443 -0.007295459 -0.000138088 0.015016320 0.006219016 0.005731974 0.002798098 0.004902237 0.007562286 0.005910869 -0.002542749 0.003208754 -0.001858449 0.003257908 0.001106052 -0.002136509 -0.004198249 0.008933014 -0.000105545 -0.012507289 0.004780774 0.015125323 0.000087544 0.008136499 -0.003453066 -0.001911263 0.003666801 -0.009716453 0.003375216 -0.013166828 0.017504791 0.047486210 0.006049078 -0.020005449 -0.004251195 0.012100817 -0.015718325 0.003181621 -0.005819442 0.000875440 0.009816902 0.001265936 -0.012200042 -0.003194139 -0.006771563 0.015628608 0.003531647 -0.012968144 0.016955050 -0.002038324 0.001543749 0.004098474 0.013643253 0.001424770 -0.011592753 -0.005223795 -0.006223272 0.001990851 0.002721201 -0.006355089 0.000398749 0.000091354 0.002934980 0.003032296 0.003746062 -0.001557846 0.000112030 0.002310345 -0.002508814 -0.001670971 0.000841882 -0.001197544 0.002765062 -0.000223042 -0.001741770 -0.002561489 0.004324899 -0.001929093 0.003943467 -0.002515048 0.006402751 -0.000073756 0.002293738 -0.005607153 0.002672622 0.003179206 0.001270226 -0.001577093 -0.002344899 -0.000440343 0.004060223 -0.000851817 0.001462553 0.003581449 0.001468039 -0.004133539 -0.000944827 0.002742328 -0.000801539 -0.002879446 0.001420989 -0.001674699 0.064930645 0.010723741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.959661037146 -898.960009639022 -0.000348601876 -898.960008266129 0.000001372894 -898.960009429758 -0.000001163629 -898.960009711159 -0.000000281402 -898.960009765453 -0.000000054293 -898.960010002370 -0.000000236918 -898.960010055781 -0.000000053411 -898.960010057363 -0.000000001582 -898.960010057483 -0.000000000120 -898.960010057528 -0.000000000045 -898.960010057498 0.000000000030 -898.960010057 12 8.944993791900e+02 -5.223049498596e+03 1.864226145052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85912 0.96116 0.90891 1.08059 1.06580 1.22737 0.28389 0.29188 0.42003 1.13255 0.85912 0.97988 0.85141 1.18805 1.12366 1.05924 0.38409 0.25764 0.37383 1.15914 0.83106 0.81858 0.72997 0.97059 1.12977 0.99161 0.12625 0.36739 0.12016 1.17431 0.81402 0.75084 0.32468 0.82922 0.87874 0.87784 -0.14062 0.19618 -0.04760 1.17438 0.81380 0.73053 0.73277 0.90737 0.70423 0.96381 0.02949 0.07203 0.19886 1.17430 0.81382 0.74100 0.45519 0.89728 0.82313 0.88317 -0.07658 0.20208 0.00190 1.17431 0.81387 0.76004 0.31336 0.88587 0.83395 0.88004 -0.06739 0.18339 -0.00022 1.17429 0.81386 0.74922 0.43868 0.91451 0.82310 0.89396 -0.11656 0.19619 -0.09111 1.17435 0.81375 0.75249 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0.13489 -0.02008 0.22261 0.51062 0.23388 0.51080 0.25702 0.50943 0.21066 0.51104 0.24797 0.51115 0.24210 0.50958 0.25771 0.50846 0.26006 0.51565 0.25506 0.51616 0.25040 0.51360 0.22559 0.51069 0.21936 0.51607 0.26223 0.51618 0.26208 0.51478 0.25029 0.51444 0.24830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.231276 -0.209483 -0.244519 0.342383 -0.327275 0.084716 0.222783 0.203860 0.333756 0.049435 -0.674786 -0.809646 0.109132 -0.362410 -0.415897 -0.414635 -0.366775 -0.229727 -0.253774 -0.212432 -0.222078 0.255499 0.232178 0.279909 0.240998 0.246748 0.232709 0.231481 0.229293 0.233446 0.260807 0.269945 0.221698 0.221745 0.234930 0.237262 0.00000 1.35633242e-01 1.99638346e+00 5.02061918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3447 5.0743 1.2761 5.2436 -114.0787 -133.3570 -110.1384 -17.5518 7.5727 -3.6709 5.1127 -14.1656 9.0530 -17.5518 7.5727 -3.6709 -12.1506 58.5369 -9.1010 9.8280 44.0676 -25.8430 22.0684 -6.7891 -12.7912 -12.9970 -5982.1830 -1262.1702 -1029.2485 -184.0400 173.8884 -203.6539 226.4795 26.9771 189.1158 -1423.7627 -1226.4837 -381.5528 -5.7927 43.4386 10.8645 0 -898.9600101 4.016E-9 2.426E-5 3.8011594,-10.5318094,6.73065,-13.0493686,5.6300974,-2.7292086 C01 [X(C18H15N1O2)] 0.1356332 1.9963835 0.5020619 @ 0.000059043 0.000043656 0.000019205 0.000053432 0.000085124 0.000017183 -0.000000439 -0.000044569 -0.000015023 -0.000002091 -0.000002034 0.000031493 0.000007476 -0.000032460 -0.000007760 0.000005837 0.000015675 -0.000000588 -0.000007244 -0.000035459 0.000013131 -0.000011932 0.000043947 0.000004413 0.000004298 -0.000003888 0.000011727 0.000013687 0.000004807 0.000009758 0.000001607 0.000054997 -0.000017667 0.000013303 -0.000026851 -0.000005207 -0.000121740 -0.000118537 -0.000050517 0.000007428 -0.000027753 -0.000013830 0.000005360 0.000004467 0.000008491 -0.000019905 0.000005111 -0.000001406 0.000000760 0.000009858 -0.000009487 -0.000001186 0.000008346 0.000002407 0.000006387 0.000001618 -0.000001610 0.000011946 0.000007079 0.000004757 -0.000012766 -0.000013227 -0.000000085 -0.000008547 0.000011776 0.000005984 -0.000003468 0.000000325 0.000005376 -0.000001142 -0.000003248 -0.000003960 -0.000000315 -0.000002907 -0.000001806 -0.000000377 0.000006101 0.000003203 -0.000001793 0.000005746 -0.000004466 0.000000663 0.000000916 -0.000006147 -0.000002237 0.000002578 0.000002897 -0.000001249 -0.000001679 -0.000002254 0.000005952 -0.000001134 -0.000000274 -0.000001862 -0.000002911 0.000000684 0.000001710 0.000003457 0.000002565 0.000000375 -0.000001209 0.000000004 -0.000002184 -0.000000418 -0.000000644 0.000001212 0.000002697 -0.000000545 262.19809999999984 AuxInfo=1/0/N:12,11,20,21,19,18,15,16,17,14,6,8,9,10,7,4,5,13,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:36OO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s6s7;s5;s9;s3;s6;s1s2s10;s7;s8;s9;s10;s14;s15s18;s16;s17s20;s5;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000243124 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:12,11,20,21,19,18,15,16,17,14,6,8,9,10,7,4,5,13,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:36OO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s6s7;s5;s9;s3;s6;s1s2s10;s7;s8;s9;s10;s14;s15s18;s16;s17s20;s5;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31044.inp" -scrdir="/scratch/" chk=000243124-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000046 0.067563 0.021214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.227835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.3639328194 240 564 240 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:12,11,20,21,19,18,15,16,17,14,6,8,9,10,7,4,5,13,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:36OO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s6s7;s5;s9;s3;s6;s1s2s10;s7;s8;s9;s10;s14;s15s18;s16;s17s20;s5;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341142 0.000000 3.257110 5.554503 0.000000 2.494048 4.648968 1.420801 0.000000 1.534273 3.611189 2.508580 1.493738 0.000000 3.509865 5.323547 2.308576 1.405155 2.645110 0.000000 4.421704 6.604898 1.396114 2.286426 3.688639 2.334680 0.000000 4.557098 6.504970 2.290036 2.285020 3.762507 1.448679 1.439997 0.000000 2.397136 3.587210 3.850783 2.589601 1.519077 3.202631 4.848434 4.562675 0.000000 2.350535 2.481421 4.825455 3.575777 2.391662 4.123247 5.849421 5.524452 1.410375 0.000000 3.455761 5.730339 1.466283 2.571027 3.002952 3.723363 2.544860 3.712421 4.472227 5.328109 0.000000 4.079570 5.342360 3.784097 2.631782 3.350661 1.508922 3.790223 2.617627 3.243729 3.918241 5.146061 0.000000 1.427898 1.243488 4.569240 3.555266 2.423610 4.291693 5.656153 5.538401 2.374400 1.488379 4.861028 4.385384 0.000000 5.659922 7.844108 2.550935 3.676664 5.016102 3.685715 1.414695 2.496526 6.232841 7.236471 3.166297 5.069786 6.958632 0.000000 5.893510 7.700935 3.625840 3.689708 5.146809 2.630531 2.467743 1.420600 5.810445 6.733255 4.972904 3.277195 6.792243 2.883242 0.000000 3.785308 4.868278 4.561319 3.347637 2.650741 3.651274 5.378885 4.942492 1.406403 2.447240 5.288897 3.446273 3.708243 6.724505 6.041666 0.000000 3.724076 3.168996 6.162098 4.853589 3.739471 5.197626 7.116857 6.640562 2.464331 1.409502 6.708693 4.655767 2.607058 8.522052 7.743041 2.870650 0.000000 6.751733 8.830700 3.764323 4.645517 6.090707 4.250741 2.414291 2.828956 7.162588 8.162831 4.557150 5.401170 7.960898 1.408548 2.466252 7.535074 9.372321 0.000000 6.852519 8.770408 4.181148 4.653539 6.147139 3.846049 2.805735 2.436064 6.987102 7.949223 5.298609 4.667777 7.891869 2.472841 1.406862 7.245456 9.033767 1.427920 0.000000 4.746742 5.240897 5.943665 4.668909 3.887237 4.812030 6.722984 6.149965 2.419705 2.790900 6.666519 4.241997 4.264639 8.082081 7.136544 1.416073 2.459474 8.821685 8.410468 0.000000 4.727718 4.555536 6.623539 5.286958 4.312237 5.473674 7.482829 6.898770 2.813167 2.416837 7.275351 4.782071 3.845438 8.884546 7.910108 2.471418 1.412752 9.656221 9.229388 1.420551 0.000000 2.092510 4.155036 2.629671 2.139295 1.107753 3.455637 3.960688 4.352915 2.158144 3.046810 2.625601 4.326324 3.045165 5.141511 5.762915 3.039032 4.322039 6.350296 6.611794 4.295294 4.813492 0.000000 4.032135 6.294802 2.145423 3.092324 3.316888 4.271610 3.158914 4.301358 4.629455 5.616625 1.107272 5.651295 5.348992 3.678517 5.540423 5.239300 6.930273 5.052128 5.835352 6.615381 7.348830 2.627946 0.000000 2.745884 4.877444 2.117354 2.769918 2.736667 4.056242 3.345903 4.326209 4.222419 4.826166 1.102663 5.336791 4.136525 4.088774 5.649829 5.252599 6.218988 5.447539 6.101909 6.545458 6.956280 2.345125 1.803016 0.000000 4.301815 6.487827 2.102686 3.413427 4.028485 4.362550 2.668173 4.023000 5.518716 6.322085 1.101929 5.837924 5.729006 2.794656 5.096277 6.346860 7.718501 4.178372 5.145443 7.730490 8.328990 3.717018 1.790392 1.778848 0.000000 3.562917 4.443438 4.183721 2.855692 3.093405 2.182211 4.482367 3.493405 2.703889 3.043704 5.389607 1.101417 3.555850 5.831758 4.286693 3.106009 3.688218 6.301342 5.656317 3.713385 3.971278 4.157507 5.914898 5.359445 6.166253 0.000000 4.820801 5.913166 4.398391 3.437246 4.299091 2.153331 4.121791 2.787471 4.281129 4.790042 5.804182 1.105125 5.104477 5.243127 3.009149 4.520676 5.456012 5.326346 4.388940 5.202337 5.630683 5.298728 6.419004 6.018322 6.351025 1.779027 0.000000 4.814242 6.070687 4.346151 3.220645 3.836654 2.181904 4.316767 3.133395 3.445345 4.277217 5.698328 1.107588 5.040273 5.544133 3.629395 3.180354 4.814811 5.801113 4.998001 3.842570 4.609822 4.687945 6.024242 5.986398 6.446204 1.780496 1.780397 0.000000 5.962583 8.184759 2.901771 4.235828 5.400250 4.533587 2.200618 3.496905 6.730981 7.720476 2.981554 5.986477 7.339752 1.095286 3.978433 7.282695 9.057267 2.178926 3.464993 8.678713 9.472554 5.326063 3.384483 3.928033 2.311333 6.666072 6.239514 6.468973 0.000000 6.343323 7.935699 4.481733 4.252579 5.608953 2.967104 3.468542 2.191715 6.025961 6.868095 5.894386 3.078922 7.054608 3.979175 1.095972 6.137739 7.724355 3.460521 2.177673 7.068616 7.802277 6.344858 6.453697 6.491784 6.105987 4.108813 2.541660 3.305021 5.074323 0.000000 4.344958 5.768863 4.315997 3.294079 2.956354 3.527487 5.000340 4.610421 2.183852 3.445094 5.086387 3.528116 4.557403 6.255046 5.645076 1.094950 3.965573 7.019246 6.760819 2.189456 3.465119 3.165139 4.899575 5.269164 6.109482 3.528577 4.601251 3.071004 6.808560 5.794368 0.000000 4.225636 3.003452 6.974614 5.696849 4.565203 6.037565 7.940638 7.468355 3.451498 2.177083 7.455222 5.449258 2.890089 9.335397 8.548884 3.965213 1.094783 10.186598 9.841082 3.463129 2.197904 5.144773 7.744086 6.853698 8.423793 4.404665 6.132021 5.700428 9.855054 8.501788 5.060143 0.000000 7.723602 9.811284 4.694388 5.683360 7.100016 5.345089 3.412113 3.924578 8.216564 9.221330 5.287004 6.487260 8.971566 2.167671 3.449138 8.583642 10.448910 1.095815 2.184268 9.882779 10.737317 7.285499 5.722256 6.198909 4.736867 7.392348 6.369832 6.865161 2.501206 4.352799 8.030097 11.258823 0.000000 7.877572 9.716305 5.275835 5.695224 7.185092 4.779158 3.901034 3.432777 7.948466 8.889345 6.382844 5.400824 8.864472 3.453188 2.171758 8.136602 9.914078 2.182760 1.095552 9.235207 10.059949 7.682311 6.904355 7.186889 6.181709 6.415348 4.964075 5.653682 4.353554 2.508213 7.633347 10.708155 2.498187 0.000000 5.788706 6.330563 6.666074 5.448465 4.807996 5.470134 7.342693 6.713795 3.415038 3.886489 7.425268 4.832579 5.359255 8.651356 7.584848 2.175296 3.445188 9.309812 8.839540 1.095645 2.177876 5.135996 7.277085 7.408485 8.481887 4.456622 5.745192 4.207429 9.270609 7.446637 2.516262 4.363705 10.349642 9.602243 0.000000 5.759694 5.315855 7.709315 6.362822 5.406259 6.470821 8.536206 7.888801 3.908153 3.416559 8.368330 5.649158 4.767763 9.937385 8.830242 3.455558 2.177770 10.665476 10.173925 2.179603 1.095144 5.887204 8.422257 8.037968 9.423737 4.830970 6.415268 5.394293 10.547125 8.638141 4.359851 2.539646 11.749846 10.961521 2.496931 0.000000 C18H15NO2 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 0 262.19809999999984 AuxInfo=1/0/N:12,11,20,21,19,18,15,16,17,14,6,8,9,10,7,4,5,13,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:36OO1NC3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s6s7;s5;s9;s3;s6;s1s2s10;s7;s8;s9;s10;s14;s15s18;s16;s17s20;s5;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6546382 0.1901372 0.1688853 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= 12246 NPrTT= 63321 LenC2= 10880 LenP2D= 35418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.81D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.617679108832 -898.713670384339 -0.095991275508 -898.738502301657 -0.024831917318 -898.388447975761 0.350054325896 -898.935496219512 -0.547048243750 -898.950987862828 -0.015491643317 -898.959375025330 -0.008387162502 -898.959911189175 -0.000536163845 -898.959933071325 -0.000021882149 -898.959940917116 -0.000007845791 -898.960040887310 -0.000099970194 -898.960041360321 -0.000000473011 -898.960041297212 0.000000063109 -898.960041555094 -0.000000257882 -898.960041572908 -0.000000017814 -898.960041574725 -0.000000001818 -898.960041574875 -0.000000000150 -898.960041574905 -0.000000000030 -898.960041574903 0.000000000001 -898.960041575 19 8.944991601415e+02 -5.223049013888e+03 1.864225879353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207041. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.16D+02 1.52D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.30D+02 1.95D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.69D-01 1.06D-01. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.12D-04 1.24D-03. 82 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.92D-08 2.38D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.99D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.37D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.376 -1.391 191.729 -9.940 2.472 138.771 525.031 12.735 405.023 -41.443 3.338 279.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3360.800S 2018-01-21T10:03:16.000+01:00 -18.80242 -18.75985 -14.05029 -10.02791 -9.98888 -9.94555 -9.94348 -9.94321 -9.93791 -9.93730 -9.93545 -9.93443 -9.93395 -9.93182 -9.91054 -9.90682 -9.90305 -9.90283 -9.90253 -9.89792 -9.89403 -0.99861 -0.93691 -0.90700 -0.80947 -0.76988 -0.74587 -0.72447 -0.71326 -0.69017 -0.67676 -0.66240 -0.63662 -0.60092 -0.59482 -0.57007 -0.54472 -0.53263 -0.52323 -0.50580 -0.46924 -0.46823 -0.45767 -0.45084 -0.43670 -0.42631 -0.41949 -0.41208 -0.40269 -0.39409 -0.38830 -0.38495 -0.37529 -0.37405 -0.37180 -0.36495 -0.34681 -0.34565 -0.34224 -0.34093 -0.33169 -0.32747 -0.31636 -0.30951 -0.29550 -0.28778 -0.25801 -0.25280 -0.24593 -0.24234 -0.22919 -0.19994 -0.17942 -0.09257 -0.06477 -0.05723 -0.01464 -0.00520 0.00362 0.06753 0.07522 0.07758 0.08226 0.09021 0.09286 0.09840 0.11016 0.11331 0.11688 0.11864 0.12392 0.12902 0.13299 0.14004 0.14331 0.14724 0.15121 0.16120 0.16514 0.17995 0.18401 0.18639 0.19931 0.20547 0.20676 0.21433 0.22673 0.22974 0.23208 0.23567 0.24204 0.24458 0.25312 0.25665 0.26720 0.27136 0.27664 0.28947 0.29350 0.29581 0.30250 0.30456 0.30927 0.32256 0.32892 0.33425 0.34693 0.34728 0.35166 0.35423 0.36122 0.36741 0.37052 0.37460 0.38097 0.38549 0.39132 0.39653 0.40389 0.40582 0.40868 0.42533 0.42983 0.43195 0.43428 0.43919 0.44484 0.44752 0.46173 0.46632 0.47900 0.48714 0.49870 0.50994 0.51601 0.52412 0.53957 0.55343 0.56423 0.58346 0.58714 0.60266 0.60903 0.61775 0.62030 0.62671 0.63520 0.66422 0.67036 0.69336 0.70481 0.71118 0.73370 0.74253 0.76148 0.78327 0.78661 0.82388 0.83078 0.85465 0.87758 0.88230 0.91069 0.91553 0.92739 0.93925 0.94290 0.94604 0.95984 0.96935 0.97873 0.98834 0.99761 1.01778 1.03951 1.06605 1.08247 1.10130 1.10572 1.11500 1.13159 1.14097 1.16303 1.17857 1.18309 1.21001 1.22857 1.25039 1.26489 1.28119 1.29116 1.31233 1.34209 1.41216 1.45669 1.46658 1.52867 1.68955 1.78466 22.27239 22.37706 22.46961 22.50780 22.53655 22.55189 22.55904 22.57613 22.58638 22.62529 22.65318 22.66633 22.67066 22.68780 22.69070 22.76463 22.77437 22.82094 31.54300 41.51949 41.55617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.231246 -0.209464 -0.244739 0.342544 -0.327168 0.084647 0.222877 0.203826 0.333491 0.049340 -0.674709 -0.809639 0.109118 -0.362358 -0.415784 -0.414489 -0.366734 -0.229731 -0.253787 -0.212443 -0.222081 0.255442 0.232162 0.279903 0.240997 0.246762 0.232703 0.231505 0.229272 0.233379 0.260798 0.269945 0.221703 0.221745 0.234934 0.237277 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 O O N C C C C C C C C C C C C C C C C C C -0.231246 -0.209464 -0.244739 0.342544 -0.071726 0.084647 0.222877 0.203826 0.333491 0.049340 0.078353 -0.098670 0.109118 -0.133086 -0.182405 -0.153691 -0.096788 -0.008027 -0.032043 0.022491 0.015196 0.00000 -1.45675255e-01 -1.15342067e+00 1.70414945e+00 2.99375896e+02 -1.39087601e+00 1.91729456e+02 -9.94019145e+00 2.47218783e+00 1.38771475e+02 -6.7798 -0.0004 -0.0003 0.0006 5.6568 9.5377 27.3959 43.4215 53.0622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2041 43.3928 53.0485 107.5897 118.6624 127.1309 138.6297 140.4689 157.5210 182.9810 210.1601 223.3488 254.5448 286.7998 300.2400 312.8453 349.7629 417.4962 437.2566 462.3031 503.3462 529.7918 545.5571 550.7739 561.1575 570.2612 586.9509 614.3719 654.3265 668.0271 686.3036 712.7348 739.0387 749.9175 759.1454 763.9696 788.6487 795.2635 823.4626 847.5955 853.7901 897.3215 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