Gaussian 09 GINC-KIMIK2119 CBGUSER 000162833 EM64L-G09RevD.01 4-Sep-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 268.1827999999999 0 1 AuxInfo=1/0/N:21,10,11,20,7,8,14,15,17,18,6,9,13,16,19,12,5,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s2;s12;s13;s13;s5;s14s16;s15s16;s3s5;s19;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18137.inp" -scrdir="/scratch/" chk=000162833.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000162833 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 9 12 12 19 6 7 8 16 19 40 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 34 35 13 14 15 17 36 18 37 17 18 38 39 20 21 41 42 43 1.4216 1.3618 1.2212 1.2253 1.4624 1.4623 1.4624 1.3951 1.4017 1.0181 1.5203 1.0979 1.0987 1.5193 1.0978 1.0951 1.5194 1.0958 1.0959 1.097 1.0947 1.0935 1.0934 1.097 1.0956 1.0941 1.0959 1.4847 1.3949 1.3949 1.3948 1.0868 1.3947 1.0865 1.3949 1.3949 1.0872 1.0809 1.4919 1.3367 1.0845 1.0851 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 6 6 7 16 16 19 4 4 4 9 9 22 4 4 4 10 10 24 4 4 4 11 11 26 1 1 1 6 6 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 2 12 12 14 13 13 17 13 13 18 5 5 17 14 14 16 15 15 16 3 3 5 19 19 21 20 20 42 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 7 8 8 19 40 40 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 13 13 14 15 15 17 36 36 18 37 37 17 18 18 16 38 38 16 39 39 5 20 20 21 41 41 42 43 43 116.0587 110.4597 110.4556 110.4581 128.0254 114.769 117.2056 110.6786 113.0205 110.9278 109.2055 106.8939 105.8277 111.1845 109.2796 112.1074 109.0599 110.6767 104.2658 111.1878 114.1569 109.3037 110.5794 105.6056 105.4902 108.7503 109.3085 108.0963 110.1201 111.6704 108.8468 113.7106 113.4189 108.4144 109.081 105.8779 105.7561 111.7184 112.6225 109.5245 108.8784 107.2147 106.6164 125.9738 110.7651 123.261 119.982 120.0256 119.9923 120.0062 121.1319 118.8618 120.0063 122.3718 117.6219 119.9973 120.0052 119.9975 119.9963 119.2123 120.7913 120.0013 115.6795 124.3192 127.1332 121.2319 111.6348 120.5732 119.2371 120.1897 119.9553 122.6663 117.3784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 40 40 16 16 40 40 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 2 2 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 5 5 18 18 5 5 17 17 3 3 5 5 19 19 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 6 28 29 2 13 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 17 18 17 18 3 20 3 20 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 17 36 17 36 18 37 18 37 16 38 16 38 16 39 16 39 14 38 14 38 15 39 15 39 21 41 21 41 42 43 42 43 179.9963 59.741 -58.592 0.0044 -179.9331 159.2712 -77.8812 40.7887 -78.2272 44.6204 163.2903 62.504 -57.9336 -173.0126 -59.9961 179.5663 64.4873 177.4946 -56.559 61.2964 -60.0029 65.9435 -176.201 179.9994 0.0607 -0.016 -179.9547 -0.022 -179.9986 179.9937 0.0171 179.2563 -60.9922 60.0565 54.2194 173.971 -64.9803 -59.8373 59.9143 -179.037 -58.1722 67.2307 -175.6341 62.3951 -172.2021 -55.0668 176.5406 -58.0566 59.0787 -48.1885 74.7203 -166.8247 -176.0942 -53.1854 65.2696 70.2608 -166.8304 -48.3754 179.9424 -0.0331 0.0028 -179.9726 -179.9758 0.0236 -0.0003 179.999 179.9808 -0.0244 0.0054 -179.9999 0.0001 -179.983 -179.9993 0.0176 -0.0101 179.9876 179.9949 -0.0074 -179.9435 0.0393 -0.0048 179.978 179.9485 -0.049 0.0098 -179.9877 0.0256 -179.9813 -179.9962 -0.0031 179.9984 -0.0009 0.0054 -179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 11042 LenP2D= 34309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.24D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00229 0.00371 0.00520 0.00590 0.00865 0.00874 0.00913 0.00959 0.01668 0.01710 0.01750 0.01787 0.01921 0.01995 0.02037 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02167 0.02223 0.02902 0.02927 0.03934 0.04323 0.04565 0.04777 0.05162 0.05423 0.05460 0.05521 0.05552 0.05654 0.05699 0.05741 0.05784 0.06099 0.09004 0.09533 0.10109 0.11054 0.12597 0.12933 0.13270 0.13333 0.13984 0.15980 0.15996 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16010 0.16028 0.16044 0.16059 0.16232 0.19504 0.20144 0.20744 0.21959 0.21994 0.22079 0.22823 0.23255 0.23289 0.23953 0.24215 0.24606 0.24980 0.25023 0.25137 0.25926 0.26580 0.30287 0.30446 0.30713 0.32330 0.33168 0.33765 0.33870 0.33956 0.33984 0.34040 0.34098 0.34143 0.34188 0.34229 0.34279 0.34360 0.34367 0.34437 0.34535 0.34875 0.35159 0.35208 0.35267 0.35343 0.35409 0.35483 0.35692 0.36696 0.37505 0.38855 0.42011 0.42333 0.43142 0.44668 0.45362 0.46004 0.46486 0.46507 0.47678 0.51459 0.53983 0.58311 0.86656 0.94194 RFO step: Lambda=-3.39803410D-09. 1 2 0.00042261 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.81858 2.64307 2.37747 2.39597 2.80097 2.80420 2.80736 2.67813 2.65397 1.93372 2.90129 2.10706 2.08858 2.93640 2.09157 2.08931 2.90960 2.11550 2.09080 2.08562 2.08701 2.08959 2.08865 2.09009 2.08682 2.08785 2.08904 2.81123 2.68319 2.68077 2.64956 2.06866 2.65891 2.06618 2.69285 2.68972 2.07433 2.06155 2.83023 2.56497 2.07770 2.06847 2.07180 2.02602 1.99649 1.97070 2.01706 2.25026 2.01037 2.02256 1.91473 1.97332 1.90793 1.90422 1.89792 1.86387 2.02961 1.87256 1.88884 1.90601 1.90718 1.85139 1.97866 1.95308 1.87190 1.91072 1.89214 1.85157 1.85936 1.90510 1.90136 1.94306 1.96412 1.88981 1.94360 1.94914 1.92208 1.88541 1.88153 1.87951 1.92379 1.95803 1.92094 1.88948 1.89498 1.87484 2.14120 1.95833 2.18365 2.06295 2.14103 2.07920 2.09952 2.07059 2.11307 2.11484 2.07637 2.09197 2.04653 2.14892 2.08774 2.10155 2.08968 2.09196 2.08351 2.11804 2.08163 2.15780 2.15060 1.97479 2.11094 2.06774 2.10451 2.12831 2.08778 2.06710 -2.97913 1.20416 -0.85616 0.00799 -3.13534 2.43647 -1.71692 0.35678 -1.49190 0.63790 2.71159 1.20794 -0.93097 -2.92183 -1.12549 3.01879 1.02792 2.85783 -1.25389 0.76982 -1.08024 1.09122 3.11493 -3.13939 0.00257 0.00201 -3.13922 0.00020 -3.14144 -3.14120 0.00035 3.07818 -1.12974 0.99560 0.90765 2.98292 -1.17494 -1.11917 0.95610 3.08143 -1.02306 1.08643 -3.10939 1.09823 -3.07547 -0.98810 3.11625 -1.05744 1.02992 -0.93400 1.17298 -3.02371 -3.12825 -1.02127 1.06522 1.14242 -3.03379 -0.94730 -3.13308 0.00913 0.00673 -3.13426 3.14140 -0.00021 -0.00078 3.14080 3.14132 0.00027 0.00035 -3.14071 0.00036 -3.14144 -3.14122 0.00016 0.00051 -3.14103 3.14156 0.00002 -3.14074 0.00106 0.00051 -3.14088 3.14029 -0.00135 -0.00094 3.14061 0.00104 -3.14068 -3.14051 0.00096 3.14154 0.00000 0.00007 -3.14147 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00004 0.00002 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00014 0.00014 0.00015 -0.00002 0.00000 0.00001 -0.00021 -0.00019 -0.00018 -0.00028 -0.00030 -0.00030 -0.00011 -0.00013 -0.00013 -0.00008 -0.00011 -0.00007 -0.00010 0.00001 0.00001 0.00000 0.00000 0.00039 0.00034 0.00040 0.00038 0.00033 0.00039 0.00039 0.00035 0.00041 -0.00032 -0.00031 -0.00033 -0.00033 -0.00032 -0.00034 -0.00034 -0.00033 -0.00035 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00013 -0.00015 -0.00010 -0.00012 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 2.81865 2.64303 2.37747 2.39594 2.80096 2.80421 2.80735 2.67814 2.65400 1.93372 2.90130 2.10706 2.08859 2.93639 2.09157 2.08932 2.90962 2.11550 2.09080 2.08561 2.08701 2.08959 2.08865 2.09009 2.08682 2.08786 2.08904 2.81124 2.68319 2.68077 2.64957 2.06866 2.65892 2.06618 2.69286 2.68973 2.07433 2.06155 2.83025 2.56497 2.07770 2.06848 2.07181 2.02605 1.99652 1.97076 2.01710 2.25025 2.01039 2.02255 1.91477 1.97332 1.90793 1.90421 1.89789 1.86388 2.02965 1.87254 1.88884 1.90599 1.90718 1.85139 1.97868 1.95309 1.87190 1.91068 1.89214 1.85157 1.85932 1.90510 1.90134 1.94304 1.96418 1.88984 1.94363 1.94914 1.92206 1.88540 1.88153 1.87951 1.92378 1.95802 1.92094 1.88949 1.89500 1.87484 2.14124 1.95831 2.18363 2.06294 2.14104 2.07921 2.09952 2.07061 2.11305 2.11484 2.07639 2.09196 2.04652 2.14893 2.08773 2.10155 2.08966 2.09197 2.08352 2.11803 2.08164 2.15781 2.15062 1.97476 2.11093 2.06774 2.10451 2.12833 2.08779 2.06706 -2.97915 1.20419 -0.85615 0.00794 -3.13536 2.43643 -1.71695 0.35675 -1.49176 0.63804 2.71174 1.20792 -0.93097 -2.92182 -1.12570 3.01860 1.02775 2.85755 -1.25420 0.76952 -1.08036 1.09108 3.11480 -3.13946 0.00246 0.00195 -3.13932 0.00021 -3.14143 -3.14120 0.00035 3.07857 -1.12940 0.99600 0.90803 2.98325 -1.17454 -1.11878 0.95644 3.08184 -1.02338 1.08612 -3.10971 1.09789 -3.07579 -0.98844 3.11590 -1.05778 1.02957 -0.93399 1.17298 -3.02372 -3.12825 -1.02128 1.06521 1.14244 -3.03378 -0.94729 -3.13321 0.00898 0.00663 -3.13437 3.14140 -0.00020 -0.00076 3.14082 3.14132 0.00030 0.00033 -3.14069 0.00035 -3.14146 -3.14123 0.00014 0.00052 -3.14102 3.14153 -0.00001 -3.14078 0.00103 0.00050 -3.14087 3.14033 -0.00131 -0.00093 3.14061 0.00104 -3.14068 -3.14051 0.00096 3.14154 -0.00001 0.00007 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001556 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.592003e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 9 12 12 19 6 7 8 16 19 40 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 34 35 13 14 15 17 36 18 37 17 18 38 39 20 21 41 42 43 1.4915 1.3987 1.2581 1.2679 1.4822 1.4839 1.4856 1.4172 1.4044 1.0233 1.5353 1.115 1.1052 1.5539 1.1068 1.1056 1.5397 1.1195 1.1064 1.1037 1.1044 1.1058 1.1053 1.106 1.1043 1.1048 1.1055 1.4876 1.4199 1.4186 1.4021 1.0947 1.407 1.0934 1.425 1.4233 1.0977 1.0909 1.4977 1.3573 1.0995 1.0946 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 6 6 7 16 16 19 4 4 4 9 9 22 4 4 4 10 10 24 4 4 4 11 11 26 1 1 1 6 6 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 2 12 12 14 13 13 17 13 13 18 5 5 17 14 14 16 15 15 16 3 3 5 19 19 21 20 20 42 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 7 8 8 19 40 40 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 13 13 14 15 15 17 36 36 18 37 37 17 18 18 16 38 38 16 39 39 5 20 20 21 41 41 42 43 43 116.0827 114.3903 112.9129 115.5688 128.9302 115.1859 115.8839 109.7062 113.0632 109.3164 109.104 108.7426 106.7919 116.2883 107.2899 108.2228 109.2061 109.2731 106.0767 113.3687 111.9031 107.2522 109.4761 108.4118 106.0873 106.5334 109.1544 108.9398 111.3291 112.5358 108.2781 111.3599 111.6775 110.1272 108.0262 107.8038 107.6882 110.225 112.1867 110.0619 108.2594 108.5745 107.4204 122.6816 112.2043 125.1141 118.1983 122.6722 119.1295 120.2939 118.6361 121.07 121.1714 118.9675 119.8611 117.2573 123.1242 119.6184 120.4102 119.7296 119.8603 119.3766 121.3547 119.2687 123.6331 123.22 113.1469 120.9482 118.4725 120.5793 121.9432 119.6209 118.4359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 40 40 16 16 40 40 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 2 2 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 5 5 18 18 5 5 17 17 3 3 5 5 19 19 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 6 28 29 2 13 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 17 18 17 18 3 20 3 20 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 17 36 17 36 18 37 18 37 16 38 16 38 16 39 16 39 14 38 14 38 15 39 15 39 21 41 21 41 42 43 42 -170.6916 68.9932 -49.0544 0.458 -179.6417 139.5992 -98.372 20.4418 -85.4798 36.549 155.3628 69.2098 -53.3404 -167.4085 -64.4859 172.9639 58.8958 163.7416 -71.8429 44.1073 -61.8933 62.5222 178.4723 -179.8736 0.1471 0.1154 -179.8639 0.0116 -179.9912 -179.9774 0.0198 176.3669 -64.7292 57.0434 52.0045 170.9085 -67.319 -64.1235 54.7804 176.553 -58.6172 62.2479 -178.1547 62.9237 -176.2112 -56.6138 178.5478 -60.5871 59.0103 -53.514 67.2071 -173.2459 -179.2353 -58.5142 61.0328 65.4556 -173.8233 -54.2762 -179.512 0.523 0.3854 -179.5796 179.9888 -0.0119 -0.0449 179.9543 179.9845 0.0153 0.0198 -179.9494 0.0207 -179.9914 -179.9786 0.0094 0.0294 -179.9679 179.9983 0.001 -179.9511 0.061 0.029 -179.959 179.9253 -0.0774 -0.0536 179.9437 0.0595 -179.9475 -179.9377 0.0552 179.9969 0.0 0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,10,11,20,7,8,14,15,17,18,6,9,13,16,19,12,5,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s2;s12;s13;s13;s5;s14s16;s15s16;s3s5;s19;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302058 0.000000 6.779068 7.642839 0.000000 3.685847 5.090308 9.953493 0.000000 6.283016 6.420771 2.353710 9.861836 0.000000 2.391971 4.212607 8.493118 1.462399 8.430461 0.000000 4.770715 6.409012 10.500301 1.462334 10.684474 2.402512 0.000000 4.290023 5.438258 10.553336 1.462383 10.393344 2.402492 2.402475 0.000000 1.421574 2.718976 8.166196 2.453576 7.697331 1.520278 3.721218 3.067065 0.000000 5.186160 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2.838622 1.119472 3.870022 2.902479 2.184779 5.955265 7.057250 8.264000 7.193480 9.495820 9.392882 8.468138 11.415849 12.874631 13.713592 2.613911 3.680279 3.845627 3.185167 0.000000 3.964026 4.752727 10.513998 2.099060 10.037415 2.573841 3.429147 1.106402 2.820786 4.137336 2.161224 4.765741 6.032585 7.088591 6.490790 8.668896 8.329571 7.832105 10.829607 12.257022 13.227288 2.612884 3.647275 4.193477 3.738683 1.778699 0.000000 2.126729 2.845523 8.949917 2.777748 8.293533 2.192678 3.802293 3.745150 1.103661 5.000793 4.666313 2.796427 4.143253 5.200402 4.754071 6.891665 6.481898 6.136299 9.169384 10.588070 11.621239 3.098987 2.482714 3.575953 4.394167 4.567803 3.490300 0.000000 2.124537 2.570684 9.000429 2.735429 8.255146 2.208287 4.165367 2.964889 1.104397 5.147060 4.022163 2.650513 4.056325 5.054075 4.766573 6.846322 6.368448 6.150408 9.174320 10.578800 11.639473 2.592372 3.101700 4.399672 4.725094 3.697797 2.247043 1.789500 0.000000 5.057900 7.129083 10.065046 2.869795 10.504863 2.931497 2.211078 3.559127 4.459341 1.105761 4.572771 6.448430 7.238322 8.641478 6.883113 9.298508 9.565869 8.010093 10.824261 12.312886 12.952538 2.853194 2.648051 2.561025 3.112580 3.183203 4.342455 4.915863 5.057487 0.000000 6.014126 7.784402 11.535556 2.900584 11.819730 3.656660 2.214705 2.934911 5.099551 1.105264 3.487428 7.324080 8.303324 9.649517 8.147163 10.562755 10.684967 9.349023 12.230728 13.718202 14.411036 3.582240 3.825028 3.114668 2.550794 2.373323 3.934462 5.565436 5.375508 1.789054 0.000000 6.449643 8.335168 11.718154 3.511005 12.139469 4.150021 2.195585 4.163932 5.591598 1.106026 4.620885 7.809313 8.733807 10.115906 8.479477 10.910596 11.111099 9.642384 12.478711 13.968822 14.606139 4.371588 3.852164 2.501946 2.517697 3.928210 5.176680 5.794607 6.139105 1.787145 1.785428 0.000000 5.744133 6.200556 12.653765 2.748934 12.107342 4.040092 3.368639 2.183058 4.287269 4.478002 1.104300 6.491369 7.916982 8.908844 8.496867 10.700625 10.244656 9.893781 12.955231 14.392109 15.393485 4.581935 4.808232 4.088433 2.886112 3.104899 2.535560 4.327129 3.883948 5.196658 4.320203 5.172874 0.000000 6.467881 7.425932 13.051862 2.882426 12.810492 4.305561 2.872332 2.208195 5.104879 3.451448 1.104845 7.463754 8.778883 9.920117 9.106299 11.436946 11.177751 10.465032 13.507594 14.978558 15.871865 4.636432 4.924235 3.846733 2.234736 2.542107 3.098932 5.313227 4.911189 4.352499 3.016394 4.008849 1.790171 0.000000 6.367372 6.951989 12.938235 3.470079 12.490574 4.623406 4.112948 2.181853 5.076770 4.693190 1.105471 7.143243 8.464563 9.465962 8.946415 11.123369 10.738569 10.288024 13.279190 14.704682 15.662120 4.752508 5.524205 5.090019 3.763672 2.526779 2.460245 5.459577 4.518997 5.355988 4.124354 5.472443 1.794232 1.781589 0.000000 4.043596 2.551525 6.434051 7.498233 4.604395 6.386960 8.732780 7.897325 5.048705 9.560960 8.980914 2.670528 2.168923 1.094688 3.432700 3.452733 2.179085 3.932805 5.937308 6.981706 8.284120 6.464509 6.682011 8.578517 9.453897 8.421132 7.068289 5.197857 4.988082 9.091720 9.959275 10.478133 8.725036 9.898096 9.339769 0.000000 2.421097 4.023344 4.715824 5.640073 4.660288 4.159866 6.442449 6.353054 3.827043 6.691878 7.817475 2.767054 2.170324 3.433994 1.093374 3.436604 3.911155 2.169600 5.168927 6.661171 7.526674 3.887557 3.977711 6.228133 7.468347 6.460924 5.974180 4.384701 4.466887 5.870544 7.211319 7.488456 7.972526 8.409035 8.392349 4.327526 0.000000 5.820754 4.951844 4.906425 9.522251 2.638607 8.235973 10.658258 9.969713 7.106988 11.279019 11.192807 4.661722 3.440753 2.167307 3.915535 2.189320 1.097687 3.456667 4.039573 4.762368 6.113600 8.136411 8.360442 10.442521 11.498400 10.331454 9.181485 7.340149 7.197678 10.629948 11.708413 12.158936 11.046089 12.067012 11.548300 2.511438 5.008837 0.000000 4.843457 5.863726 2.196723 8.142373 2.741249 6.660569 8.878477 8.800661 6.305048 8.972096 10.287632 4.730590 3.455596 3.929120 2.183405 2.175844 3.446562 1.090923 2.784210 4.275181 5.030941 6.286544 6.407202 8.615208 9.930845 8.808302 8.374386 6.796642 6.856246 8.042830 9.477409 9.695499 10.468724 10.881931 10.802158 5.023684 2.519126 4.352672 0.000000 7.066488 6.811318 3.228843 10.781898 1.023283 9.372242 11.775177 11.297520 8.505719 12.159760 12.654807 6.201414 4.750161 3.927559 4.514643 2.071199 2.528370 3.377183 2.067425 2.482200 3.838477 9.125762 9.330858 11.516122 12.723987 11.493189 10.607212 8.831264 8.759631 11.354464 12.618178 12.974506 12.639829 13.444962 13.044026 4.629859 5.490966 2.289049 3.745791 0.000000 9.042665 8.981231 3.389491 12.696529 2.594339 11.248368 13.603282 13.230077 10.515299 13.847259 14.639244 8.299538 6.821449 6.110354 6.341205 4.001252 4.717742 5.015444 2.240979 1.099471 2.137652 10.926591 11.121295 13.319157 14.598939 13.331945 12.584993 10.867531 10.825020 12.960036 14.312382 14.609636 14.687350 15.386583 15.029214 6.824314 7.181693 4.422504 4.958395 2.196805 0.000000 10.756063 11.070605 3.986641 14.234241 4.570060 12.755555 14.990801 14.809143 12.247468 15.026391 16.285946 10.235017 8.751457 8.285579 7.972913 5.939817 6.946319 6.566973 3.496387 2.147688 1.094590 12.344931 12.509579 14.684333 16.043104 14.778803 14.267357 12.651443 12.660414 14.046380 15.500649 15.700229 16.438490 16.941933 16.702856 9.114295 8.601117 6.824868 6.115440 4.538797 2.495843 0.000000 9.590224 10.254663 2.578767 12.883010 4.063273 11.403519 13.538026 13.497698 11.065624 13.463004 15.004718 9.277466 7.838357 7.664885 6.837652 5.212792 6.467698 5.455470 2.689905 2.124930 1.096351 10.954919 11.089112 13.232204 14.614414 13.400191 13.049490 11.514110 11.563757 12.448531 13.947106 14.090176 15.223868 15.586152 15.461226 8.626796 7.288492 6.648883 4.771496 4.456792 3.106933 1.882282 0.000000 0.7288933 0.0813714 0.0747454 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 14535 NPrTT= 73660 LenC2= 10860 LenP2D= 33581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.329695794228 -956.474892725158 -0.145196930931 -956.583010253753 -0.108117528595 -955.960593096602 0.622417157151 -956.749891572124 -0.789298475521 -956.797959729498 -0.048068157374 -956.800911739432 -0.002952009934 -956.801055588969 -0.000143849537 -956.801083083681 -0.000027494712 -956.801089977456 -0.000006893775 -956.801132873585 -0.000042896129 -956.801133075911 -0.000000202325 -956.801133111960 -0.000000036050 -956.801133277615 -0.000000165655 -956.801133289926 -0.000000012310 -956.801133290775 -0.000000000849 -956.801133290903 -0.000000000128 -956.801133290909 -0.000000000006 -956.801133291 18 9.535994890260e+02 -5.338034791682e+03 1.874473230427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.70564976e-01 -1.33945652e-01 2.80787997e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011906278 -0.021973620 -0.000033467 -0.027632893 0.047124946 -0.000340556 -0.034320555 -0.045446207 -0.002127893 0.002418371 0.005955673 -0.004254778 0.005477234 0.002156942 0.000211606 0.013545508 0.005621534 -0.007892697 0.002887728 -0.007837675 -0.008182596 -0.009556887 0.023871482 0.001202757 -0.027939874 0.006330887 -0.001706328 -0.010490133 -0.024967904 -0.004254592 -0.008911883 0.000314024 0.008417044 0.044396206 -0.022321718 0.001442154 -0.021795561 -0.001683928 -0.000998550 0.008796230 0.011760203 0.000563867 0.008618949 -0.010248002 0.000264651 0.008498230 -0.013636250 0.000263436 -0.001296035 0.014804889 0.000142121 -0.021388831 -0.016669708 -0.001170958 0.036388117 0.042769893 0.002204790 -0.010193485 0.008739529 -0.000342390 0.016317033 -0.010044385 0.000583382 0.004077049 -0.004918085 0.010321019 -0.002089692 -0.002995786 -0.005371390 0.004601010 0.001097228 -0.005271038 -0.005269246 0.004147576 0.002651877 0.003320314 -0.010670966 0.007148679 0.006537714 0.005132900 0.000228429 -0.004219680 0.004038536 -0.002760696 -0.004880942 0.005756910 0.003762316 0.006136565 0.001303702 0.001280562 -0.001480081 0.001922206 0.006228990 -0.002522256 -0.007422437 -0.001896925 0.000791153 0.002434595 -0.005227947 -0.004278703 -0.005187044 -0.001879422 -0.002733902 0.002420149 0.006052227 -0.005564521 0.003760787 -0.000209523 -0.006209711 0.001073737 -0.000270566 0.005501815 0.004270452 0.000275621 0.011207827 -0.003466862 0.000423414 0.005680034 0.000306273 0.000233450 0.003999674 0.009161663 0.000311760 0.007678813 -0.001394607 0.000314581 -0.006006983 -0.005391532 -0.000336423 0.047124946 0.012289734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.828047990869 -956.828094332825 -0.000046341956 -956.828093801086 0.000000531739 -956.828094575621 -0.000000774535 -956.828094655031 -0.000000079410 -956.828094673443 -0.000000018412 -956.828094673977 -0.000000000534 -956.828094674056 -0.000000000080 -956.828094674090 -0.000000000034 -956.828094674 9 9.520965747016e+02 -5.268812262106e+03 1.840900712623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85930 0.94752 0.90376 1.00104 1.15997 1.25807 0.20709 0.35578 0.46525 1.13253 0.85917 0.97441 0.85930 1.27602 1.07618 1.02380 0.41678 0.25546 0.38728 1.13252 0.85919 0.97372 0.85996 1.27027 1.07922 1.02829 0.41038 0.25809 0.38546 1.15934 0.83102 0.82528 0.72917 0.89311 1.12647 1.00322 0.05732 0.32419 0.14199 1.15916 0.83107 0.82490 0.75944 0.97568 0.98684 1.15204 0.15754 0.13751 0.48323 1.17432 0.81419 0.73220 0.63700 0.79537 0.88999 0.95233 0.04180 0.12499 0.21964 1.17435 0.81427 0.73352 0.62187 0.91308 0.82523 0.88309 0.19170 0.07960 0.14965 1.17435 0.81426 0.73351 0.61174 0.89080 0.92138 0.81099 0.08494 0.17290 0.09617 1.17447 0.81406 0.75263 0.60604 0.65518 0.93628 0.97806 0.01979 0.08991 0.22832 1.17426 0.81441 0.72581 0.67745 0.91725 0.87575 0.91195 0.23142 0.14704 0.20873 1.17425 0.81436 0.72558 0.68487 0.87246 0.91308 0.92270 0.13796 0.22222 0.23009 1.17460 0.81385 0.80308 0.23271 0.89995 0.81758 0.73550 0.06578 0.09997 0.17223 1.17432 0.81391 0.75157 0.47225 0.88539 0.92601 0.80771 -0.06143 -0.23921 0.23676 1.17440 0.81400 0.75495 0.55781 0.91734 0.95473 0.73371 0.05099 0.16003 0.21657 1.17440 0.81395 0.75332 0.58756 0.94062 0.93437 0.72822 0.07808 0.10275 0.22548 1.17442 0.81408 0.76910 0.30549 0.81753 0.95395 0.79107 -0.11020 -0.20153 0.19534 1.17433 0.81409 0.74555 0.56008 0.93241 0.90363 0.79535 0.16684 0.08844 0.26588 1.17434 0.81405 0.75053 0.55797 0.90934 0.95423 0.76390 0.00818 0.16832 0.23539 1.17455 0.81414 0.79402 0.22938 0.91143 0.83145 0.74450 0.06617 0.04837 0.16023 1.17444 0.81413 0.76230 0.47769 0.88952 0.93995 0.77316 0.04010 0.08644 0.27143 1.17450 0.81422 0.76552 0.60006 0.94759 0.95452 0.68486 0.16785 0.14052 0.22726 0.51195 0.28347 0.51537 0.26280 0.51671 0.26713 0.51757 0.26052 0.51322 0.30047 0.51817 0.27445 0.51244 0.24960 0.51281 0.25807 0.51171 0.26476 0.51168 0.26794 0.50881 0.27408 0.50829 0.26088 0.51259 0.27298 0.50955 0.27741 0.51008 0.21895 0.51158 0.21901 0.51496 0.26166 0.50459 0.18455 0.49757 0.19796 0.51463 0.27768 0.51203 0.26093 0.50527 0.24260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.290154 -0.260924 -0.257092 -0.091124 -0.467426 -0.381838 -0.386360 -0.311049 -0.254721 -0.684074 -0.697561 0.184746 0.232714 -0.334540 -0.338741 0.490744 -0.446598 -0.336249 0.225765 -0.229139 -0.476894 0.204571 0.221827 0.216158 0.221914 0.186305 0.207380 0.237966 0.229125 0.223531 0.220372 0.217103 0.230835 0.214432 0.213039 0.270971 0.269416 0.223372 0.310867 0.304472 0.207691 0.227039 0.252126 0.00000 8.98942471e-01 5.70831238e-02 2.55323593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2849 0.1451 0.6490 2.3797 -80.6151 -131.2696 -128.4040 23.0546 -0.6152 2.4917 32.8144 -17.8400 -14.9744 23.0546 -0.6152 2.4917 294.2892 26.2007 -7.8082 37.3023 35.0773 24.7111 -7.9132 10.3562 -1.3796 -9.2748 -13551.1476 -1837.4682 -345.9472 95.4033 86.9015 -56.9002 11.6477 25.2380 -0.8582 -2957.4414 -2908.6895 -361.0481 43.0769 27.4414 -47.0656 0 -956.8280947 7.515E-9 5.77E-6 24.3967212,-13.2635924,-11.1331287,17.1405178,-0.4573937,1.8525434 C01 [X(C16H22N2O3)] 0.8989425 0.0570831 0.2553236 @ 0.000016196 0.000014806 -0.000002189 -0.000002299 0.000017948 -0.000003844 0.000003816 0.000013042 0.000000418 0.000003959 -0.000004744 0.000008375 -0.000003762 0.000013285 -0.000003989 -0.000000570 0.000002068 -0.000004267 -0.000003970 -0.000004719 0.000001707 0.000003850 0.000008513 -0.000005777 -0.000002850 -0.000000089 0.000001179 -0.000000124 -0.000000455 0.000000025 -0.000006480 0.000005935 0.000004733 -0.000007691 -0.000033509 0.000000981 0.000001508 -0.000002181 -0.000003753 -0.000003182 0.000000416 -0.000004142 -0.000000584 0.000001311 0.000002149 0.000003520 -0.000003311 0.000001011 0.000002912 0.000000545 -0.000002024 -0.000003791 -0.000003878 -0.000002738 -0.000002272 -0.000031328 -0.000000546 0.000002231 0.000003414 -0.000001171 -0.000002937 0.000003537 -0.000001517 -0.000000994 0.000003794 0.000002690 0.000001181 -0.000000433 0.000000564 0.000001367 -0.000000716 0.000003370 -0.000002389 0.000000201 0.000001206 -0.000003003 0.000001145 0.000003906 0.000001358 0.000001306 0.000000904 -0.000003126 -0.000001508 0.000000075 0.000001819 0.000002868 0.000000905 0.000000214 -0.000001800 0.000004519 0.000001233 0.000002059 0.000005282 -0.000002989 0.000000733 0.000004032 0.000001902 0.000000806 -0.000000800 0.000000789 0.000001360 0.000002339 0.000000449 0.000003267 0.000001807 0.000001704 0.000000935 -0.000003333 -0.000001003 -0.000002124 -0.000000767 0.000000205 0.000000573 -0.000004207 0.000000276 -0.000001709 0.000000589 0.000001440 -0.000001808 -0.000004180 -0.000000396 -0.000000291 -0.000002818 0.000001585 -0.000005036 -0.000001177 0.000000902 -0.000004228 0.000000473 268.1827999999999 AuxInfo=1/0/N:21,10,11,20,7,8,14,15,17,18,6,9,13,16,19,12,5,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s2;s12;s13;s13;s5;s14s16;s15s16;s3s5;s19;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000162833 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:21,10,11,20,7,8,14,15,17,18,6,9,13,16,19,12,5,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s2;s12;s13;s13;s5;s14s16;s15s16;s3s5;s19;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26816.inp" -scrdir="/scratch/" chk=000162833-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162833 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.052909 0.015927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.9868726219 254 592 254 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,10,11,20,7,8,14,15,17,18,6,9,13,16,19,12,5,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s2;s12;s13;s13;s5;s14s16;s15s16;s3s5;s19;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332243 0.000000 7.013561 7.791195 0.000000 3.744790 5.127438 10.330175 0.000000 6.448344 6.509595 2.356363 10.111511 0.000000 2.425926 4.236750 8.848855 1.482209 8.670479 0.000000 4.843997 6.415568 11.030677 1.483919 11.042556 2.493092 0.000000 4.440959 5.535379 10.961275 1.485592 10.665957 2.473562 2.512348 0.000000 1.491530 2.748157 8.487155 2.467539 7.922146 1.535298 3.703640 3.208961 0.000000 5.541567 7.408416 11.041352 2.580499 11.348416 3.190586 1.553873 3.169070 4.666776 0.000000 5.761615 6.517941 12.457787 2.528279 12.068133 3.835823 3.081672 1.539696 4.391417 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12.139469 4.150021 2.195585 4.163932 5.591597 1.106026 4.620886 7.809313 8.733807 10.115906 8.479477 10.910596 11.111098 9.642384 12.478710 13.968821 14.606139 4.371588 3.852164 2.501946 2.517698 3.928210 5.176680 5.794607 6.139105 1.787144 1.785428 0.000000 5.744133 6.200557 12.653765 2.748934 12.107343 4.040093 3.368639 2.183059 4.287269 4.478002 1.104300 6.491369 7.916982 8.908844 8.496867 10.700625 10.244655 9.893781 12.955230 14.392109 15.393486 4.581934 4.808232 4.088433 2.886112 3.104898 2.535560 4.327128 3.883948 5.196659 4.320203 5.172875 0.000000 6.467882 7.425933 13.051862 2.882427 12.810493 4.305562 2.872332 2.208195 5.104879 3.451448 1.104846 7.463754 8.778884 9.920118 9.106300 11.436946 11.177751 10.465032 13.507594 14.978558 15.871866 4.636432 4.924235 3.846733 2.234736 2.542106 3.098933 5.313227 4.911189 4.352499 3.016393 4.008849 1.790172 0.000000 6.367373 6.951990 12.938235 3.470079 12.490574 4.623406 4.112948 2.181853 5.076770 4.693190 1.105472 7.143243 8.464563 9.465963 8.946415 11.123369 10.738569 10.288023 13.279190 14.704681 15.662120 4.752508 5.524205 5.090019 3.763672 2.526778 2.460245 5.459577 4.518997 5.355987 4.124354 5.472444 1.794232 1.781589 0.000000 4.043596 2.551524 6.434051 7.498232 4.604396 6.386960 8.732780 7.897325 5.048705 9.560960 8.980914 2.670528 2.168923 1.094688 3.432700 3.452733 2.179085 3.932804 5.937308 6.981706 8.284120 6.464509 6.682011 8.578518 9.453897 8.421133 7.068288 5.197857 4.988082 9.091720 9.959275 10.478133 8.725036 9.898097 9.339769 0.000000 2.421097 4.023345 4.715824 5.640073 4.660288 4.159866 6.442450 6.353055 3.827044 6.691878 7.817475 2.767054 2.170324 3.433994 1.093374 3.436604 3.911155 2.169600 5.168927 6.661171 7.526674 3.887557 3.977711 6.228133 7.468347 6.460925 5.974181 4.384702 4.466887 5.870544 7.211319 7.488456 7.972526 8.409036 8.392350 4.327527 0.000000 5.820754 4.951844 4.906425 9.522251 2.638606 8.235973 10.658258 9.969713 7.106989 11.279019 11.192807 4.661722 3.440753 2.167306 3.915535 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11.248368 13.603283 13.230077 10.515299 13.847259 14.639244 8.299537 6.821448 6.110353 6.341205 4.001252 4.717742 5.015444 2.240979 1.099471 2.137651 10.926591 11.121295 13.319157 14.598939 13.331945 12.584993 10.867531 10.825019 12.960037 14.312381 14.609636 14.687350 15.386583 15.029213 6.824314 7.181693 4.422503 4.958395 2.196805 0.000000 10.756063 11.070605 3.986641 14.234241 4.570060 12.755555 14.990802 14.809143 12.247469 15.026391 16.285947 10.235017 8.751457 8.285579 7.972913 5.939817 6.946319 6.566973 3.496388 2.147689 1.094590 12.344932 12.509579 14.684334 16.043104 14.778804 14.267357 12.651444 12.660414 14.046380 15.500649 15.700229 16.438490 16.941934 16.702856 9.114296 8.601117 6.824868 6.115440 4.538797 2.495843 0.000000 9.590224 10.254663 2.578767 12.883009 4.063272 11.403519 13.538026 13.497698 11.065624 13.463004 15.004718 9.277466 7.838357 7.664884 6.837651 5.212792 6.467698 5.455470 2.689906 2.124931 1.096352 10.954920 11.089112 13.232204 14.614413 13.400192 13.049490 11.514110 11.563757 12.448532 13.947105 14.090176 15.223868 15.586152 15.461225 8.626796 7.288492 6.648882 4.771495 4.456792 3.106934 1.882282 0.000000 C16H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,10,11,20,7,8,14,15,17,18,6,9,13,16,19,12,5,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;s1s2;s12;s13;s13;s5;s14s16;s15s16;s3s5;s19;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7288934 0.0813714 0.0747454 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= 14535 NPrTT= 73660 LenC2= 10860 LenP2D= 33581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.371828313718 -956.497626306208 -0.125797992490 -956.572708272289 -0.075081966082 -956.033853742982 0.538854529307 -956.792787019806 -0.758933276824 -956.822122758099 -0.029335738293 -956.827494564648 -0.005371806549 -956.827998201691 -0.000503637043 -956.828031116428 -0.000032914737 -956.828043672355 -0.000012555928 -956.828102073625 -0.000058401270 -956.828102022648 0.000000050977 -956.828102333677 -0.000000311029 -956.828102424379 -0.000000090702 -956.828102442642 -0.000000018263 -956.828102443936 -0.000000001294 -956.828102444085 -0.000000000149 -956.828102444090 -0.000000000005 -956.828102444 18 9.520965466284e+02 -5.268812242256e+03 1.840900720562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532918045. IVT= 217180 IEndB= 217180 NGot= 2818572288 MDV= 2293944804 LenX= 2293944804 LenY= 2293879847 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713664. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.96D+02 1.90D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.98D+02 2.45D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.50D-01 8.30D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.53D-04 1.78D-03. 78 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.00D-08 2.14D-05. 8 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.37D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 9.25D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.120 -38.211 210.501 -8.784 -0.341 112.717 530.711 -83.006 441.555 -20.844 3.258 178.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2624S Tue Sep 5 04:07:25 2017 -18.79836 -18.75107 -18.74896 -14.06012 -13.98533 -10.02181 -10.02045 -9.97155 -9.94458 -9.93321 -9.92465 -9.92437 -9.92292 -9.92114 -9.91971 -9.91751 -9.91732 -9.91682 -9.91038 -9.88245 -9.88172 -0.99832 -0.96278 -0.92073 -0.87922 -0.83358 -0.78783 -0.73151 -0.70788 -0.68977 -0.68860 -0.68244 -0.64467 -0.61836 -0.57760 -0.57660 -0.56930 -0.55023 -0.52338 -0.50964 -0.49915 -0.49324 -0.47226 -0.46594 -0.43766 -0.42486 -0.41919 -0.41305 -0.40543 -0.39835 -0.39454 -0.38877 -0.38701 -0.38624 -0.37669 -0.37315 -0.36655 -0.35923 -0.35418 -0.34166 -0.33900 -0.33722 -0.33024 -0.32564 -0.31551 -0.30921 -0.30525 -0.29752 -0.29326 -0.28699 -0.28171 -0.25644 -0.25007 -0.23820 -0.22305 -0.21805 -0.21005 -0.15803 -0.10075 -0.06951 -0.04781 0.00350 0.03089 0.03350 0.05113 0.08141 0.08653 0.09089 0.09711 0.10205 0.10663 0.10783 0.11441 0.12082 0.12498 0.13118 0.13165 0.13715 0.15127 0.15313 0.15589 0.15841 0.16039 0.16454 0.17136 0.17371 0.17996 0.18759 0.19032 0.19299 0.19927 0.20247 0.20531 0.21155 0.21585 0.22182 0.22947 0.23586 0.23741 0.24507 0.24731 0.25505 0.25776 0.26232 0.26700 0.27958 0.28325 0.28498 0.29198 0.30323 0.30929 0.31325 0.31538 0.31822 0.32095 0.32737 0.33324 0.33889 0.34238 0.34790 0.35150 0.35834 0.36075 0.36381 0.37271 0.37833 0.38685 0.39363 0.40061 0.40210 0.40999 0.41552 0.42342 0.42933 0.43553 0.43884 0.44765 0.45750 0.46113 0.47080 0.47285 0.48515 0.49582 0.50026 0.50597 0.51887 0.52514 0.53831 0.56384 0.57200 0.58405 0.58502 0.61461 0.62487 0.65554 0.67867 0.70779 0.72082 0.73394 0.74045 0.76585 0.76861 0.80040 0.80178 0.81298 0.82934 0.84473 0.85522 0.87181 0.88197 0.88469 0.90068 0.90715 0.92106 0.92342 0.94356 0.94563 0.95029 0.95865 0.96308 0.97359 0.98371 1.01930 1.03724 1.05136 1.06177 1.07129 1.08302 1.09195 1.10269 1.11605 1.11748 1.12549 1.13230 1.15381 1.15906 1.17526 1.18573 1.20333 1.21475 1.25766 1.29015 1.30842 1.32339 1.35777 1.36491 1.40975 1.43023 1.46775 1.49636 1.67897 1.70824 1.77412 22.26882 22.33956 22.48174 22.48928 22.50791 22.53495 22.55831 22.56607 22.57921 22.62615 22.64099 22.64797 22.65927 22.66345 22.72108 22.77355 31.48942 31.53011 41.52179 41.54871 41.56455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.290149 -0.260928 -0.257108 -0.091145 -0.467463 -0.381847 -0.386390 -0.311026 -0.254713 -0.684070 -0.697567 0.184750 0.232723 -0.334539 -0.338756 0.490738 -0.446586 -0.336255 0.225799 -0.229124 -0.476887 0.204577 0.221837 0.216163 0.221924 0.186310 0.207376 0.237966 0.229125 0.223530 0.220377 0.217103 0.230837 0.214434 0.213039 0.270971 0.269417 0.223371 0.310866 0.304478 0.207684 0.227039 0.252121 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 O N N C C C C C C C C C C C C C C C C -0.290149 -0.260928 -0.257108 -0.091145 -0.162986 0.044567 0.051696 0.082660 0.212378 -0.023060 -0.039257 0.184750 0.232723 -0.063568 -0.069338 0.490738 -0.223215 -0.025389 0.225799 -0.021440 0.002273 0.00000 -8.99025987e-01 -4.29326290e-02 2.57898881e-01 3.57119584e+02 -3.82111462e+01 2.10500561e+02 -8.78433846e+00 -3.41333890e-01 1.12716742e+02 -3.7400 -0.0004 0.0005 0.0011 1.6536 5.4476 14.3433 20.3426 30.4918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4456 20.2925 30.4322 44.6558 52.2431 60.8808 74.0418 79.0222 91.6220 101.2259 118.5073 143.1689 160.8528 174.9889 191.1628 214.9230 225.3733 259.8393 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