Gaussian 09 GINC-KIMIK2031 CBGUSER 000224075 EM64L-G09RevD.01 2-Dec-2017 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 315.23590319999977 0 1 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40FO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29625.inp" -scrdir="/scratch/" chk=000224075.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 000224075 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 24 21 9 18 13 21 33 6 7 11 9 10 8 12 9 14 13 26 15 27 16 28 15 17 29 30 17 31 32 19 20 22 34 23 35 25 24 36 24 37 38 39 40 1.3358 1.2112 1.2839 1.4252 1.4283 1.4192 1.0222 1.4322 1.4716 1.3838 1.5033 1.3774 1.4328 1.3842 1.4974 1.382 1.4203 1.0998 1.4052 1.0886 1.4098 1.0866 1.4065 1.4105 1.0901 1.0876 1.3922 1.0901 1.0891 1.4095 1.4095 1.3947 1.09 1.3947 1.09 1.5032 1.3984 1.0895 1.3984 1.0895 1.098 1.1045 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 21 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 13 5 5 15 7 7 16 4 4 10 8 8 17 11 11 13 12 12 17 14 14 16 3 3 19 18 18 22 18 18 23 2 2 4 19 19 24 20 20 24 1 1 22 21 21 21 38 38 39 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 18 21 33 33 7 11 11 9 10 10 8 12 12 9 14 14 6 8 8 13 26 26 15 27 27 16 28 28 10 15 15 17 29 29 13 30 30 17 31 31 16 32 32 19 20 20 22 34 34 23 35 35 4 25 25 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 125.1105 126.3707 115.428 118.2013 108.6127 120.0837 131.3037 108.8006 121.8023 129.397 108.4462 130.9135 120.6403 109.0487 120.6761 130.2752 122.1064 132.8018 105.0918 117.6353 120.9869 121.3777 118.9459 121.095 119.9592 118.2976 121.305 120.3973 121.884 117.2001 120.9159 118.4508 121.4303 120.1188 120.6169 118.7151 120.668 121.0886 119.0508 119.8607 120.8465 119.1238 120.0297 119.4552 119.4857 120.7453 119.8114 119.9256 120.2584 119.812 119.928 120.2554 122.513 124.1305 113.3565 118.2474 120.5699 121.1822 118.2468 120.5697 121.183 118.4315 118.4318 123.1366 112.6889 109.5637 112.6873 106.6745 108.2073 106.6743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 18 18 9 9 21 21 33 33 13 13 33 33 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 9 9 6 6 26 26 5 5 27 27 7 7 28 28 4 4 10 10 8 8 29 29 12 12 31 31 3 3 20 20 3 3 19 19 18 18 34 34 18 18 35 35 2 2 2 4 4 4 19 19 36 36 20 20 37 37 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 9 9 18 18 13 13 13 13 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 6 8 19 20 10 15 10 15 2 25 2 25 9 10 9 10 8 12 8 12 15 27 15 27 3 8 3 8 13 26 13 26 9 14 9 14 16 28 16 28 3 6 3 6 17 29 17 29 4 15 4 15 13 30 13 30 17 31 17 31 11 30 11 30 16 32 16 32 14 32 14 32 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 38 39 40 38 39 40 1 23 1 23 1 22 1 22 179.9849 -0.0207 93.4327 -92.9502 0.0394 -179.9636 -179.9683 0.0287 -0.0025 179.9977 -179.9946 0.0056 -0.0054 179.9968 179.9965 -0.0013 0.0016 -179.9952 179.9994 0.0026 0.0004 179.9999 -179.9972 0.0023 -179.9974 0.0068 0.0002 -179.9955 0.0012 -179.9977 -179.9961 0.005 0.0028 -179.9932 180.0 0.004 179.995 -0.0041 -0.0015 179.9994 179.999 -0.0058 -0.0055 179.9897 -0.0036 179.9959 -179.9987 0.0008 179.9965 -0.0004 -0.0045 179.9985 0.0004 179.9994 -179.9991 -0.0001 -0.0011 179.9999 179.998 -0.001 -179.9975 0.0035 -0.0004 -179.9994 0.001 -179.9995 -179.9985 0.001 0.0014 -179.9981 -179.9996 0.0009 173.654 -5.5731 0.1192 -179.1079 -173.6471 5.5758 -0.1143 179.1086 0.0372 -179.7218 179.2617 -0.4973 -0.0468 179.7148 -179.2671 0.4944 118.6008 0.0049 -118.5898 -61.3993 -179.9953 61.41 179.7122 -0.2071 -0.5303 179.5504 -179.7074 0.2119 0.5326 -179.5481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 225 240 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 13437 LenP2D= 42271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00723 0.00993 0.01014 0.01303 0.01317 0.01378 0.01438 0.01482 0.01528 0.01613 0.01695 0.01727 0.01743 0.01815 0.01895 0.01962 0.01971 0.02012 0.02027 0.02051 0.02075 0.02077 0.02083 0.02106 0.02123 0.02123 0.02135 0.02135 0.02137 0.02146 0.02173 0.02178 0.02187 0.02199 0.03219 0.07080 0.07485 0.14275 0.15264 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16037 0.16083 0.19737 0.21999 0.22003 0.22368 0.22650 0.22962 0.23408 0.23654 0.24390 0.24535 0.24589 0.24865 0.24948 0.24999 0.25000 0.25000 0.25019 0.26858 0.30505 0.31629 0.31955 0.33169 0.33454 0.33905 0.33968 0.34764 0.34783 0.34805 0.34810 0.34841 0.34869 0.34934 0.34972 0.35018 0.35157 0.35507 0.35623 0.36184 0.37857 0.38940 0.40499 0.41177 0.41357 0.41572 0.41663 0.42949 0.43203 0.43968 0.44064 0.44682 0.44940 0.45905 0.46030 0.46525 0.47228 0.47261 0.48468 0.49423 0.50618 0.54914 0.71556 0.92570 RFO step: Lambda=-1.32473591D-07. 1 2 3 0.00144205 0.00000127 0.00000000 0.00000072 0.00000007 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.67044 2.38744 2.46942 2.68599 2.68852 2.64851 1.93337 2.69309 2.79442 2.65884 2.83046 2.64795 2.70860 2.65808 2.84419 2.66110 2.69394 2.06172 2.66809 2.06924 2.68023 2.07009 2.69388 2.68073 2.06549 2.07472 2.67519 2.07072 2.06944 2.68829 2.68839 2.66672 2.06770 2.66673 2.06774 2.89054 2.65600 2.06715 2.65598 2.06715 2.08989 2.07704 2.08989 2.17842 2.25073 2.01105 2.02140 1.89416 2.08560 2.30343 1.90080 2.14182 2.24056 1.89805 2.28216 2.10297 1.88822 2.10597 2.28900 2.13231 2.30734 1.84354 2.05166 2.12278 2.10875 2.07284 2.11994 2.09040 2.07193 2.11377 2.09749 2.14663 2.04085 2.09571 2.07130 2.11528 2.09661 2.11874 2.08286 2.08158 2.10912 2.08848 2.08559 2.10509 2.08840 2.08970 2.09711 2.09789 2.08345 2.10258 2.08248 2.09811 2.10261 2.08256 2.09799 2.15709 2.14498 1.98111 2.06995 2.11670 2.09653 2.06989 2.11673 2.09656 2.07275 2.07275 2.13766 1.94349 1.89349 1.94344 1.89741 1.88766 1.89740 3.13995 -0.00213 1.63523 -1.61137 0.00028 -3.14132 -3.14145 0.00013 0.00026 3.14124 -3.14119 -0.00021 -0.00031 3.14141 3.14140 -0.00006 0.00028 -3.14101 -3.14146 0.00044 0.00005 -3.14157 -3.14138 0.00018 3.14145 0.00023 -0.00029 -3.14150 0.00001 -3.14158 -3.14143 0.00017 -0.00013 -3.14103 3.14120 0.00030 3.14111 -0.00034 -0.00014 3.14159 -3.14122 -0.00006 -0.00042 3.14074 -0.00020 3.14144 -3.14092 0.00072 -3.14155 0.00005 0.00004 -3.14155 0.00000 3.14157 -3.14156 0.00001 -0.00010 -3.14159 3.14136 -0.00013 3.14154 -0.00002 -0.00006 3.14157 -0.00004 -3.14159 3.14151 -0.00004 0.00019 -3.14144 -3.14150 0.00005 3.06008 -0.07508 0.02262 -3.11254 -3.05946 0.07534 -0.02205 3.11275 -0.00850 3.13765 3.12661 -0.01043 0.00738 -3.13829 -3.12737 0.01015 2.08724 -0.00019 -2.08759 -1.05375 -3.14118 1.05460 -3.14005 -0.00666 -0.00297 3.13043 3.14061 0.00721 0.00305 -3.13035 0.00007 0.00001 0.00006 0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00006 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00001 0.00005 0.00004 0.00002 0.00001 0.00013 -0.00023 0.00039 0.00003 0.00005 0.00029 -0.00022 0.00002 -0.00036 -0.00028 0.00000 0.00007 0.00003 0.00010 -0.00021 -0.00014 0.00079 0.00083 0.00084 -0.00095 -0.00091 -0.00090 0.00028 0.00017 0.00020 0.00009 -0.00011 0.00000 -0.00018 -0.00007 0.00014 0.00000 0.00004 0.00014 0.00011 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00011 0.00006 0.00002 -0.00001 0.00007 0.00002 0.00003 0.00003 -0.00004 0.00006 -0.00003 0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00003 0.00006 0.00004 0.00022 0.00004 -0.00012 0.00009 0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00003 -0.00007 0.00004 -0.00017 0.00022 -0.00005 0.00001 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00003 0.00005 -0.00008 -0.00006 -0.00003 0.00009 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00016 0.00004 0.00009 -0.00006 0.00000 0.00006 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00005 0.00004 0.00014 -0.00006 -0.00010 -0.00007 -0.00055 -0.00058 0.00286 0.00245 -0.00006 -0.00004 0.00007 0.00009 -0.00093 0.00096 -0.00106 0.00083 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00012 0.00001 0.00009 0.00000 0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 0.00015 -0.00009 0.00007 -0.00013 -0.00009 -0.00003 0.00001 0.00002 0.00000 -0.00017 -0.00019 -0.00006 -0.00004 0.00015 0.00016 0.00004 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00007 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00026 0.00042 0.00015 0.00015 0.00032 -0.00027 -0.00010 -0.00034 -0.00029 -0.00006 -0.00001 0.00004 0.00013 -0.00013 -0.00005 0.00088 0.00090 0.00088 -0.00100 -0.00098 -0.00100 0.00009 0.00011 0.00004 0.00006 0.00006 0.00004 -0.00002 -0.00004 2.67058 2.38744 2.46946 2.68613 2.68863 2.64850 1.93337 2.69310 2.79442 2.65884 2.83048 2.64795 2.70862 2.65811 2.84429 2.66116 2.69396 2.06172 2.66816 2.06926 2.68026 2.07012 2.69385 2.68079 2.06546 2.07475 2.67520 2.07073 2.06945 2.68826 2.68840 2.66675 2.06770 2.66676 2.06775 2.89046 2.65602 2.06718 2.65599 2.06718 2.08992 2.07710 2.08993 2.17864 2.25077 2.01093 2.02149 1.89419 2.08562 2.30338 1.90082 2.14179 2.24057 1.89802 2.28213 2.10303 1.88825 2.10589 2.28904 2.13214 2.30755 1.84349 2.05166 2.12285 2.10867 2.07286 2.11993 2.09040 2.07193 2.11378 2.09748 2.14662 2.04081 2.09576 2.07132 2.11533 2.09653 2.11869 2.08283 2.08166 2.10910 2.08848 2.08561 2.10510 2.08838 2.08970 2.09695 2.09793 2.08354 2.10252 2.08247 2.09818 2.10257 2.08258 2.09802 2.15709 2.14500 1.98110 2.06994 2.11674 2.09649 2.06986 2.11677 2.09654 2.07273 2.07273 2.13770 1.94354 1.89352 1.94358 1.89735 1.88755 1.89733 3.13940 -0.00271 1.63809 -1.60892 0.00022 -3.14136 -3.14139 0.00022 -0.00067 -3.14098 3.14093 0.00062 -0.00034 3.14138 3.14139 -0.00007 0.00031 -3.14090 -3.14145 0.00053 0.00005 -3.14156 -3.14136 0.00021 3.14145 0.00025 -0.00029 -3.14148 0.00001 -3.14156 -3.14143 0.00019 -0.00014 -3.14088 3.14111 0.00037 3.14099 -0.00043 -0.00018 -3.14159 -3.14120 -0.00006 -0.00059 3.14055 -0.00026 3.14140 -3.14077 0.00089 -3.14151 0.00007 0.00006 -3.14155 0.00002 3.14157 -3.14155 0.00001 -0.00012 -3.14158 3.14129 -0.00016 3.14149 -0.00006 -0.00008 3.14155 -0.00004 -3.14159 3.14149 -0.00006 0.00024 -3.14140 -3.14149 0.00005 3.06009 -0.07535 0.02304 -3.11239 -3.05931 0.07566 -0.02232 3.11265 -0.00884 3.13736 3.12654 -0.01044 0.00742 -3.13817 -3.12750 0.01010 2.08812 0.00071 -2.08671 -1.05474 3.14103 1.05361 -3.13996 -0.00655 -0.00292 3.13049 3.14067 0.00725 0.00302 -3.13040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.009377 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.842040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 24 21 9 18 13 21 33 6 7 11 9 10 8 12 9 14 13 26 15 27 16 28 15 17 29 30 17 31 32 19 20 22 34 23 35 25 24 36 24 37 38 39 40 1.4131 1.2634 1.3068 1.4214 1.4227 1.4015 1.0231 1.4251 1.4787 1.407 1.4978 1.4012 1.4333 1.4066 1.5051 1.4082 1.4256 1.091 1.4119 1.095 1.4183 1.0954 1.4255 1.4186 1.093 1.0979 1.4157 1.0958 1.0951 1.4226 1.4226 1.4112 1.0942 1.4112 1.0942 1.5296 1.4055 1.0939 1.4055 1.0939 1.1059 1.0991 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 13 21 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 13 5 5 15 7 7 16 4 4 10 8 8 17 11 11 13 12 12 17 14 14 16 3 3 19 18 18 22 18 18 23 2 2 4 19 19 24 20 20 24 1 1 22 21 21 21 38 38 39 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 18 21 33 33 7 11 11 9 10 10 8 12 12 9 14 14 6 8 8 13 26 26 15 27 27 16 28 28 10 15 15 17 29 29 13 30 30 17 31 31 16 32 32 19 20 20 22 34 34 23 35 35 4 25 25 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 124.8145 128.9575 115.2248 115.8177 108.5272 119.4959 131.9769 108.9081 122.7173 128.3747 108.7504 130.7583 120.4913 108.1873 120.6629 131.1498 122.1723 132.2007 105.6271 117.5513 121.6263 120.8224 118.7652 121.4634 119.7714 118.7126 121.1101 120.1773 122.9926 116.9322 120.0752 118.6767 121.1964 120.1268 121.3951 119.3394 119.2656 120.8438 119.6609 119.4953 120.6126 119.6565 119.7309 120.1557 120.2004 119.3729 120.4687 119.3171 120.2131 120.4708 119.3221 120.206 123.5922 122.8984 113.5094 118.5992 121.2782 120.1221 118.5959 121.2794 120.1243 118.7598 118.7597 122.4789 111.3535 108.4887 111.351 108.7134 108.1549 108.7132 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 9 9 21 21 33 33 13 13 33 33 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 9 9 6 6 26 26 5 5 27 27 7 7 28 28 4 4 10 10 8 8 29 29 12 12 31 31 3 3 20 20 3 3 19 19 18 18 34 34 18 18 35 35 2 2 2 4 4 4 19 19 36 36 20 20 37 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 9 9 18 18 13 13 13 13 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 6 8 19 20 10 15 10 15 2 25 2 25 9 10 9 10 8 12 8 12 15 27 15 27 3 8 3 8 13 26 13 26 9 14 9 14 16 28 16 28 3 6 3 6 17 29 17 29 4 15 4 15 13 30 13 30 17 31 17 31 11 30 11 30 16 32 16 32 14 32 14 32 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 38 39 40 38 39 40 1 23 1 23 1 22 1 179.9059 -0.1221 93.6918 -92.3245 0.0161 -179.9843 -179.992 0.0076 0.0148 -180.02 180.0229 -0.0118 -0.0178 179.9896 179.9892 -0.0033 0.0158 -179.9667 -179.9924 0.025 0.0029 -179.9989 -179.9881 0.0101 179.9916 0.0131 -0.0164 -179.9949 0.0003 -179.9995 -179.9907 0.0095 -0.0073 -179.9676 179.9773 0.017 179.9726 -0.0195 -0.0082 -180.0002 -179.9787 -0.0033 -0.024 179.9513 -0.0115 179.9912 -179.9614 0.0413 -179.9975 0.0029 0.0023 -179.9973 0.0003 179.9985 -179.9979 0.0004 -0.0056 -179.9996 179.9865 -0.0075 179.9971 -0.0012 -0.0033 179.9984 -0.0023 -180.0 179.9951 -0.0026 0.011 -179.9914 -179.995 0.0027 175.3295 -4.302 1.2961 -178.3354 -175.2941 4.3169 -1.2634 178.3475 -0.4868 179.7743 179.1414 -0.5975 0.4226 -179.8109 -179.1849 0.5816 119.5903 -0.0108 -119.6101 -60.3752 180.0237 60.4243 -179.9119 -0.3814 -0.1699 179.3606 179.9439 0.4134 0.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.23590319999977 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40FO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.732338 0.000000 5.513596 4.821482 0.000000 10.908448 2.308470 5.483818 0.000000 8.697617 5.223908 3.602495 4.217897 0.000000 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2.816103 6.379480 6.383290 6.922670 4.337865 0.000000 10.920982 6.445177 5.794010 4.601747 2.187909 3.451317 2.972163 4.303350 4.566224 3.970455 1.094993 3.196547 3.460867 5.439401 2.174344 4.608040 5.551458 6.975421 7.736054 7.722570 5.937919 9.028664 9.017332 9.574090 7.000503 5.061471 0.000000 9.896406 8.285861 5.849389 6.888273 2.943665 4.272146 2.184209 3.465729 4.563225 5.422826 3.179300 1.095445 5.540194 3.960609 4.585334 2.184863 3.455121 6.593993 7.211399 7.191681 8.083602 8.261695 8.244871 8.703663 9.340618 6.406202 2.685139 0.000000 4.857783 8.008722 3.186579 8.055998 4.550868 4.339468 3.466772 2.184534 2.971360 5.577281 5.934527 3.958182 6.756772 1.093011 6.892495 3.450710 2.182546 2.670501 3.009084 2.988451 8.572591 3.551843 3.534881 3.758926 10.100918 5.816823 6.430780 5.053553 0.000000 11.864412 4.888433 6.281936 2.625096 3.420344 3.885956 4.788473 5.772636 5.365755 3.459306 2.172067 5.475004 2.183522 7.124455 1.097896 6.884538 7.595221 7.668183 8.474904 8.468391 4.022824 9.864521 9.858996 10.456938 4.769913 4.365725 2.493560 5.146336 7.944601 0.000000 9.013486 10.038187 6.458404 9.014844 4.784257 5.770435 3.424631 3.910977 5.392611 7.125506 5.481051 2.179573 7.604443 3.449386 6.883227 1.095776 2.175386 6.684465 7.086235 7.062906 10.068359 7.776125 7.755385 8.065927 11.442239 7.932926 5.167179 2.511238 4.348056 7.571408 0.000000 6.671387 9.927470 5.462047 9.482372 5.372236 5.796766 3.914963 3.425337 4.813330 7.185543 6.517146 3.452134 8.077314 2.179206 7.777462 2.177375 1.095100 5.170076 5.385007 5.361803 10.267438 5.742609 5.721433 5.883091 11.758207 7.706480 6.602770 4.352711 2.509042 8.686472 2.498250 0.000000 12.027490 3.221305 6.432497 1.023097 4.738289 4.493738 6.217033 6.814506 5.923945 3.382710 3.938412 7.214317 2.076403 8.222670 2.528102 8.557018 8.996794 7.846527 8.641182 8.641634 2.063972 10.027514 10.027833 10.623342 2.504025 3.774848 4.612357 7.113210 8.833173 2.273229 9.386530 10.084000 0.000000 4.599046 6.633859 2.687698 7.382154 5.420059 4.527968 5.126018 3.932794 3.382220 5.128104 6.664543 6.128598 6.435429 3.994970 7.088344 6.155095 5.217931 2.178366 1.094180 3.444814 7.462100 2.177756 3.930279 3.419225 8.897928 4.870444 7.472349 7.085968 3.478056 8.136906 7.129938 5.657717 8.293227 0.000000 4.598986 6.652791 2.688755 7.385672 5.398004 4.515934 5.095110 3.902586 3.366906 5.127229 6.644239 6.092414 6.432244 3.959687 7.076259 6.115341 5.178775 2.178489 3.444861 1.094201 7.474660 3.930235 2.177704 3.419164 8.912470 4.879663 7.447614 7.050342 3.446327 8.124938 7.088733 5.618442 8.294149 4.343953 0.000000 2.650581 8.813567 4.649343 9.790527 7.649570 6.822951 7.072709 5.724790 5.473521 7.489724 8.980824 7.854670 8.854659 5.217530 9.505973 7.478338 6.237232 3.458680 2.188813 3.929838 9.765441 1.093890 3.447347 2.171438 11.181192 7.145670 9.727217 8.901784 4.292402 10.576967 8.311902 6.247965 10.732964 2.529759 5.023911 0.000000 2.650603 8.827206 4.649904 9.792899 7.634343 6.815110 7.050996 5.704724 5.464313 7.488994 8.966101 7.827342 8.852242 5.191513 9.497078 7.446738 6.205663 3.458767 3.929908 2.188832 9.774543 3.447364 1.093890 2.171449 11.192194 7.151609 9.708691 8.874303 4.267722 10.567868 8.277768 6.213734 10.733445 5.023950 2.529677 4.337156 0.000000 13.007993 3.181473 7.732498 2.758777 6.919135 6.342054 8.364694 8.716928 7.579108 5.014318 6.321586 9.479069 4.129804 10.093452 4.950426 10.759646 11.033913 9.049301 9.664097 9.895657 2.189678 10.986407 11.191089 11.660915 1.105924 4.886878 7.053919 9.476866 10.535091 4.740531 11.650437 12.092337 2.557310 9.226283 9.650752 11.582922 11.922762 0.000000 12.443972 2.564431 7.506926 3.370128 7.436823 6.584546 8.819156 8.928098 7.619888 5.183488 7.098687 10.059569 4.672294 10.249739 5.795386 11.249490 11.335665 8.711705 9.386625 9.397611 2.148037 10.612994 10.622445 11.154210 1.099121 4.722509 7.969593 10.212167 10.538818 5.819456 12.216069 12.353433 3.573020 9.085752 9.105973 11.252271 11.267891 1.791957 0.000000 13.006550 3.181547 7.732582 2.759096 6.919712 6.342429 8.365326 8.717363 7.579346 5.014572 6.322281 9.479929 4.130239 10.094027 4.951090 10.760562 11.034720 9.048927 9.888449 9.670173 2.189645 11.184451 10.991096 11.659740 1.105922 4.886890 7.054711 9.477848 10.535560 4.741296 11.651476 12.093206 2.557763 9.638213 9.238362 11.912394 11.591248 1.791177 1.791954 0.000000 0.2973317 0.1246824 0.0907879 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 13368 LenP2D= 41972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.35D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1092.04620104033 -1092.16681881945 -0.120617779117 -1092.26515847209 -0.098339652639 -1091.68592279633 0.579235675758 -1092.36690213093 -0.680979334601 -1092.41222440406 -0.045322273130 -1092.41551253453 -0.003288130470 -1092.41605958962 -0.000547055094 -1092.41612015909 -0.000060569464 -1092.41613126503 -0.000011105938 -1092.41614635200 -0.000015086971 -1092.41614653821 -0.000000186214 -1092.41614663124 -0.000000093029 -1092.41614691728 -0.000000286042 -1092.41614693445 -0.000000017167 -1092.41614693518 -0.000000000733 -1092.41614693529 -0.000000000104 -1092.41614693530 -0.000000000015 -1092.41614693530 -0.000000000001 -1092.41614694 19 1.088120190077e+03 -6.421948816692e+03 2.304250657152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97704956e+00 -1.77620148e+00 -3.09455545e-04 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 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056924682 0.022306512 -0.000026406 -0.057027541 0.047507321 0.000045992 -0.009765103 0.023024504 0.000042459 -0.004766075 0.002737232 0.000003882 -0.015221279 0.009859443 0.000000702 -0.012964687 -0.017790385 -0.000010048 0.004839268 0.016598580 0.000000298 0.013172365 0.003804299 -0.000009944 0.016838764 -0.021781705 -0.000014650 0.002353344 0.018748016 -0.000000580 0.008561549 -0.007977452 -0.000001159 -0.000204142 -0.009237452 0.000000808 0.012435864 0.013627742 0.000000379 -0.015965965 0.001746442 0.000006907 -0.000566702 -0.006670114 -0.000001945 0.004329963 -0.014200222 -0.000002867 -0.013797549 0.005104815 0.000006109 0.016617408 -0.005195017 0.000009320 0.005483990 -0.001225501 0.004572587 0.005463638 -0.001272483 -0.004575784 0.048032294 -0.052979479 -0.000045387 -0.001933151 0.000214036 0.003277218 -0.001933972 0.000207613 -0.003275474 0.034703721 -0.013850174 0.000017603 0.012688373 0.014724416 0.000003874 0.001665822 -0.007178984 -0.000000840 0.001236298 -0.004458064 -0.000000315 0.003724668 -0.004589483 0.000000669 -0.001468775 0.001067180 -0.000001838 0.006786249 -0.000734744 0.000000564 -0.001932906 -0.003620471 -0.000000610 -0.003979459 -0.001614215 0.000000947 0.001131194 0.002105713 0.000002727 0.002285556 -0.000497528 0.001656787 0.002284589 -0.000519502 -0.001673160 -0.003497555 0.001146385 0.001174921 -0.003500118 0.001139539 -0.001177916 0.001742414 -0.004048670 0.003758016 -0.002667190 -0.002186131 -0.000000717 0.001739521 -0.004042014 -0.003763129 0.057027541 0.013314249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.43059204883 -1092.43060550405 -0.000013455216 -1092.43060472961 0.000000774444 -1092.43060562701 -0.000000897407 -1092.43060568914 -0.000000062124 -1092.43060569562 -0.000000006479 -1092.43060569644 -0.000000000828 -1092.43060569650 -0.000000000057 -1092.43060569656 -0.000000000056 -1092.43060570 9 1.087051266736e+03 -6.382676478374e+03 2.285157668913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.264091 -18.746605 -14.053383 -14.012321 -10.017260 -9.981432 -9.969692 -9.968312 -9.947853 -9.927636 -9.925845 -9.923398 -9.923353 -9.922568 -9.921441 -9.920075 -9.919126 -9.918849 -9.916524 -9.916441 -9.916420 -9.914138 -9.914097 -9.912851 -9.911554 -1.091084 -0.960601 -0.874598 -0.870199 -0.815345 -0.780593 -0.779129 -0.736884 -0.706892 -0.689469 -0.688452 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-0.00030 1 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02500 0.91705 1.12673 1.36433 1.42573 0.36782 0.49287 0.50088 1.13253 0.85919 0.97454 0.86402 1.16370 1.20219 1.01035 0.30409 0.35252 0.38305 1.15963 0.83039 0.87047 0.78768 1.02462 1.05855 0.86190 -0.02265 0.14587 0.26851 1.15915 0.83111 0.82391 0.75131 0.97407 0.97880 1.16532 0.17357 0.10631 0.48732 1.17430 0.81373 0.75098 0.44863 0.91998 0.91667 0.78559 -0.11377 -0.16605 0.22035 1.17432 0.81364 0.74960 0.49503 0.90998 0.92534 0.77898 -0.08235 -0.31084 0.23347 1.17435 0.81371 0.75442 0.45109 0.90587 0.93604 0.76465 -0.11660 -0.15165 0.21861 1.17433 0.81374 0.75074 0.45294 0.93135 0.88889 0.79225 -0.13268 -0.18137 0.23051 1.17448 0.81366 0.77160 0.43972 0.91677 0.88934 0.73508 0.28282 0.27989 0.20634 1.17431 0.81388 0.74770 0.62154 0.89233 0.98923 0.74947 0.15681 0.22108 0.20793 1.17435 0.81403 0.74864 0.55621 0.91528 0.94375 0.76401 0.03143 0.21043 0.23877 1.17435 0.81403 0.74877 0.56364 0.92643 0.93131 0.76522 0.14890 0.10326 0.24385 1.17439 0.81406 0.76424 0.30987 0.86164 0.90124 0.80531 -0.17777 -0.19088 0.20376 1.17438 0.81395 0.75462 0.57250 0.93545 0.93993 0.73672 0.08385 0.14825 0.22365 1.17435 0.81408 0.74679 0.56170 0.93167 0.90118 0.78909 0.21338 0.08926 0.26482 1.17444 0.81411 0.75809 0.52616 0.91334 0.94070 0.73983 -0.02597 0.14205 0.24122 1.17441 0.81412 0.75389 0.53678 0.93886 0.90819 0.75713 0.14543 -0.01144 0.24946 1.17437 0.81396 0.76136 0.40065 0.82252 0.82312 0.93676 -0.10530 0.18143 -0.12145 1.17436 0.81409 0.74969 0.53930 0.89742 0.79574 0.92462 0.07446 0.22508 0.14879 1.17436 0.81409 0.74958 0.53939 0.89699 0.79645 0.92448 0.07408 0.22607 0.14815 1.17458 0.81418 0.79396 0.24840 0.90947 0.82892 0.72968 0.03274 0.09580 0.16352 1.17435 0.81415 0.75063 0.53737 0.90619 0.79545 0.92643 0.09757 0.23477 0.11379 1.17435 0.81415 0.75061 0.53739 0.90631 0.79525 0.92654 0.09851 0.23394 0.11411 1.17451 0.81403 0.77760 0.32941 0.69022 0.83218 0.96729 0.03168 0.18113 -0.09999 1.17419 0.81430 0.72471 0.72672 0.86824 0.94648 0.92483 0.15761 0.26267 0.20086 0.50096 0.14186 0.51594 0.23629 0.51612 0.23616 0.51380 0.20382 0.51536 0.26288 0.51552 0.25347 0.51513 0.24979 0.49816 0.19113 0.51289 0.23251 0.51290 0.23239 0.50969 0.23633 0.50969 0.23625 0.50502 0.25791 0.50469 0.22355 0.50502 0.25791 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 F O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212719 -0.246154 0.015021 -0.450887 0.249578 0.312828 0.249512 0.279297 -0.509700 -0.574292 -0.396900 -0.419769 0.534144 -0.383298 -0.486320 -0.223970 -0.266824 0.312579 -0.343556 -0.343645 0.208756 -0.350704 -0.351166 0.301921 -0.800612 0.357180 0.247771 0.247720 0.282384 0.221761 0.231014 0.235088 0.310708 0.254607 0.254705 0.253988 0.254065 0.237063 0.271756 0.237065 0.00000 2.11619773e+00 -2.11472870e+00 -1.54619166e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3788 -5.3751 -0.0039 7.6042 -114.1719 -144.7253 -140.9223 3.4659 -0.0131 0.0908 19.1012 -11.4521 -7.6491 3.4659 -0.0131 0.0908 365.3431 -118.1320 -0.1332 4.7312 -62.3591 -0.1181 -34.2827 31.0266 0.2152 -0.3160 -8849.4961 -4115.3897 -378.7092 731.0382 -1.1169 202.8526 -0.9180 -1.2999 -1.6488 -2424.9643 -1646.7466 -816.2389 0.4343 -2.2035 -22.6036 0 -1092.4306057 9.387E-9 2.58E-5 14.2012998,-8.5143521,-5.6869476,2.5768217,-0.0097345,0.0675298 C01 [X(C21H15F1N2O1)] 2.1161977 -2.1147287 -0.0015462 @ -0.000061792 0.000024418 -0.000000317 -0.000007838 0.000003330 -0.000028730 0.000052532 0.000028023 0.000115376 0.000032869 0.000025871 -0.000016338 -0.000016238 0.000019763 0.000003213 -0.000010614 0.000003349 -0.000006648 -0.000000917 0.000001580 -0.000003876 0.000050410 -0.000015401 -0.000005207 -0.000000808 -0.000019690 -0.000051138 -0.000021032 0.000015178 -0.000001528 -0.000028296 -0.000021763 0.000001031 0.000010595 -0.000001042 0.000001999 -0.000025911 -0.000047937 -0.000002327 -0.000023425 0.000039749 0.000007610 0.000041445 0.000053448 0.000000155 -0.000014978 -0.000012298 -0.000000142 -0.000013468 -0.000027282 0.000002452 -0.000095620 0.000006544 -0.000054674 0.000053726 0.000035602 0.000020743 0.000018315 0.000000281 -0.000015485 0.000018827 0.000029125 0.000077339 0.000022681 -0.000019077 -0.000008650 0.000021409 -0.000008013 0.000004768 0.000019487 -0.000003359 -0.000001443 -0.000058909 -0.000029254 -0.000024660 0.000012676 -0.000006698 0.000000766 0.000005275 -0.000013006 -0.000000553 0.000008894 -0.000018001 0.000000018 -0.000001037 -0.000018194 -0.000002151 0.000010907 -0.000017840 -0.000000793 0.000001512 -0.000011156 -0.000000574 -0.000010358 0.000002595 0.000000810 -0.000008415 -0.000008351 -0.000003766 0.000002528 -0.000000036 -0.000000050 -0.000001000 -0.000003787 -0.000005875 -0.000016715 -0.000000988 0.000012884 -0.000015881 0.000002223 -0.000012780 0.000014308 -0.000006747 0.000009266 0.000011267 0.000022958 -0.000001153 0.000023588 -0.000004115 -0.000009574 315.23590319999977 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40FO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224075 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H15FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.23590319999977 0 1 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40FO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3239.inp" -scrdir="/scratch/" chk=000224075-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 000224075 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000045 0.041538 0.009282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.455233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.0368843564 280 660 280 86 86 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 40 40 40 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 0 315.23590319999977 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40FO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.979537 0.000000 5.636954 4.944525 0.000000 11.058435 2.349419 5.500277 0.000000 8.799187 5.366646 3.615947 4.251884 0.000000 7.979540 4.277576 2.456717 3.747751 1.425123 0.000000 8.101901 6.614085 3.665802 5.708571 1.478743 2.357312 0.000000 6.674838 6.517132 2.571997 6.127300 2.367224 2.392329 1.433332 0.000000 6.522663 5.135478 1.306761 5.102958 2.378623 1.497816 2.380415 1.505078 0.000000 8.690833 2.916467 3.063521 2.503025 2.480545 1.401237 3.700911 3.765957 2.610132 0.000000 10.189514 5.416577 4.865067 3.740208 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6.573897 6.814381 5.381088 5.127573 7.279944 8.812321 7.618016 8.695047 4.806611 9.359956 7.208239 5.891561 2.805322 2.421904 2.421857 9.635608 1.405496 1.405481 0.000000 12.420647 2.456641 7.206758 2.452410 6.661763 5.961594 8.091157 8.346801 7.137613 4.583353 6.185775 9.268531 3.839390 9.711049 4.835987 10.514414 10.711594 8.501770 9.223163 9.231021 1.529609 10.516656 10.523339 11.082635 0.000000 8.310723 2.223141 2.876411 2.771175 3.472150 2.181075 4.535010 4.304387 2.913528 1.091017 3.966610 5.917545 2.194630 5.562962 3.463484 6.881896 6.735958 4.219066 5.045958 5.050924 2.816103 6.379480 6.383291 6.922671 4.337865 0.000000 10.920982 6.445178 5.794010 4.601748 2.187909 3.451317 2.972163 4.303351 4.566225 3.970455 1.094993 3.196547 3.460867 5.439401 2.174344 4.608041 5.551458 6.975422 7.736054 7.722571 5.937919 9.028664 9.017333 9.574091 7.000503 5.061471 0.000000 9.896406 8.285862 5.849389 6.888274 2.943665 4.272147 2.184209 3.465729 4.563224 5.422827 3.179300 1.095445 5.540194 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9.664097 9.895657 2.189678 10.986407 11.191090 11.660916 1.105924 4.886878 7.053919 9.476866 10.535090 4.740531 11.650437 12.092338 2.557311 9.226283 9.650752 11.582923 11.922763 0.000000 12.443972 2.564432 7.506926 3.370128 7.436824 6.584546 8.819157 8.928098 7.619889 5.183488 7.098688 10.059569 4.672295 10.249740 5.795386 11.249491 11.335666 8.711705 9.386625 9.397611 2.148037 10.612995 10.622446 11.154211 1.099121 4.722509 7.969594 10.212168 10.538818 5.819457 12.216070 12.353433 3.573021 9.085753 9.105973 11.252272 11.267892 1.791957 0.000000 13.006550 3.181548 7.732582 2.759096 6.919713 6.342430 8.365326 8.717363 7.579346 5.014572 6.322282 9.479929 4.130239 10.094028 4.951090 10.760562 11.034720 9.048927 9.888450 9.670173 2.189645 11.184452 10.991096 11.659741 1.105923 4.886890 7.054712 9.477849 10.535560 4.741296 11.651476 12.093206 2.557763 9.638213 9.238362 11.912395 11.591249 1.791177 1.791955 0.000000 C21H15FN2O 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 0 315.23590319999977 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40FO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2973317 0.1246824 0.0907879 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= 16290 NPrTT= 84825 LenC2= 13368 LenP2D= 41972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.35D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1092.07347808620 -1092.18088229180 -0.107404205600 -1092.25222911122 -0.071346819421 -1089.88449017612 2.367738935102 -1092.02529931799 -2.140809141873 -1092.35775373778 -0.332454419792 -1092.41706355957 -0.059309821783 -1092.42749808694 -0.010434527373 -1092.43008815034 -0.002590063394 -1092.43062075547 -0.000532605139 -1092.43063421165 -0.000013456178 -1092.43057025155 0.000063960098 -1092.43056876360 0.000001487958 -1092.43057105025 -0.000002286652 -1092.43057102577 0.000000024475 -1092.43057110154 -0.000000075764 -1092.43057111016 -0.000000008623 -1092.43057111089 -0.000000000732 -1092.43057111087 0.000000000019 -1092.43057111094 -0.000000000068 -1092.43057111091 0.000000000029 -1092.43057111 21 1.087051426262e+03 -6.382676578675e+03 2.285157696946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943377. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.80D+02 1.67D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.13D+02 4.44D+00. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.60D+00 9.84D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.42D-03 2.85D-03. 104 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.32D-07 6.78D-05. 19 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.97D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 5.81D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 606 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.874 -11.452 292.522 0.024 0.303 136.528 718.595 1.128 608.050 -0.068 1.008 257.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4499.700S Sat Dec 2 19:30:30 2017 -24.26409 -18.74660 -14.05339 -14.01232 -10.01726 -9.98143 -9.96969 -9.96832 -9.94784 -9.92764 -9.92585 -9.92340 -9.92336 -9.92257 -9.92144 -9.92008 -9.91913 -9.91885 -9.91653 -9.91644 -9.91642 -9.91413 -9.91409 -9.91285 -9.91156 -1.09108 -0.96060 -0.87460 -0.87020 -0.81535 -0.78059 -0.77913 -0.73688 -0.70689 -0.68947 -0.68845 -0.68761 -0.67493 -0.65447 -0.61507 -0.59276 -0.56661 -0.56214 -0.55640 -0.54488 -0.52176 -0.51763 -0.48980 -0.48191 -0.46775 -0.45528 -0.43834 -0.43672 -0.42644 -0.41633 -0.41123 -0.40697 -0.40249 -0.39781 -0.39377 -0.38705 -0.38484 -0.38105 -0.38067 -0.37030 -0.36103 -0.35765 -0.35376 -0.34916 -0.34224 -0.33545 -0.32310 -0.32292 -0.31288 -0.30753 -0.30647 -0.29820 -0.28372 -0.25211 -0.24397 -0.23952 -0.23558 -0.23023 -0.21186 -0.19438 -0.18583 -0.11101 -0.07254 -0.04765 -0.04279 -0.03676 -0.03003 -0.00106 0.01592 0.03580 0.05255 0.08059 0.08776 0.09379 0.09643 0.10492 0.10980 0.11160 0.11829 0.12210 0.12473 0.12845 0.13498 0.14129 0.14648 0.15451 0.15554 0.16139 0.16673 0.17144 0.17168 0.17599 0.18811 0.19738 0.20252 0.21110 0.21440 0.21869 0.23230 0.24233 0.24626 0.24672 0.24723 0.25326 0.26476 0.26521 0.26736 0.27273 0.27917 0.28107 0.29726 0.29806 0.30085 0.30351 0.30752 0.31339 0.31352 0.32276 0.32703 0.32936 0.33480 0.34296 0.34529 0.34548 0.35315 0.35637 0.36168 0.36831 0.37212 0.37314 0.37482 0.37857 0.38717 0.38899 0.39318 0.39567 0.39796 0.40592 0.40975 0.41153 0.41852 0.42205 0.42659 0.42809 0.44273 0.44575 0.45395 0.46607 0.47506 0.48765 0.49578 0.50083 0.50188 0.50918 0.50932 0.52395 0.52478 0.53963 0.55515 0.56442 0.57000 0.57243 0.59595 0.59758 0.60536 0.61283 0.61750 0.62486 0.63386 0.63886 0.64502 0.65126 0.66012 0.67913 0.70307 0.70898 0.71674 0.74664 0.76380 0.76561 0.76724 0.79516 0.80891 0.82414 0.83799 0.86085 0.86559 0.89764 0.90106 0.90489 0.91408 0.91950 0.92043 0.94690 0.94770 0.96037 0.96823 0.97358 0.98097 1.00044 1.01688 1.02860 1.03473 1.04156 1.04283 1.07533 1.10230 1.12462 1.13072 1.14410 1.15723 1.15897 1.17829 1.18082 1.20692 1.21349 1.22052 1.24105 1.25513 1.27906 1.32455 1.32690 1.38794 1.40945 1.44436 1.46339 1.47778 1.54131 1.67723 1.94726 22.24505 22.32534 22.40249 22.44255 22.50702 22.52563 22.56386 22.56971 22.58810 22.60211 22.60836 22.61905 22.63978 22.67059 22.67957 22.71732 22.72421 22.74381 22.76095 22.79068 22.81426 31.48407 31.57546 41.53572 53.00191 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 F O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.212715 -0.246176 0.014841 -0.450920 0.249600 0.312652 0.249276 0.279064 -0.509102 -0.574159 -0.396810 -0.419724 0.534128 -0.383229 -0.486366 -0.223973 -0.266816 0.312883 -0.343669 -0.343763 0.208789 -0.350699 -0.351166 0.301863 -0.800594 0.357171 0.247775 0.247717 0.282310 0.221776 0.231021 0.235079 0.310718 0.254605 0.254706 0.253982 0.254060 0.237058 0.271750 0.237059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F O N N C C C C C C C C C C C C C C C C C C C C C -0.212715 -0.246176 0.014841 -0.140202 0.249600 0.312652 0.249276 0.279064 -0.509102 -0.216988 -0.149035 -0.172007 0.534128 -0.100919 -0.264590 0.007048 -0.031737 0.312883 -0.089064 -0.089057 0.208789 -0.096717 -0.097106 0.301863 -0.054726 0.00000 2.22852910e+00 1.99609723e+00 -3.72479989e-05 3.92873814e+02 -1.14519584e+01 2.92522132e+02 2.35158244e-02 3.03483348e-01 1.36528301e+02 -76.3258 -34.2625 -5.4761 -2.6298 -0.0002 0.0004 0.0006 4.3567 33.2005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.3223 -34.2158 33.1992 36.5552 39.5997 58.0482 84.4181 102.6246 125.6729 141.3285 148.1948 168.8501 216.6237 229.4500 281.0665 324.5893 343.6816 350.1806 354.0599 398.7238 404.8008 428.0583 438.1241 446.8444 464.0616 507.5143 512.4475 524.5855 546.5651 557.4688 571.3499 603.8278 630.4645 640.6192 640.6718 655.2225 681.4401 691.1019 714.4634 734.8305 757.9466 760.7685 797.9078 804.5368 813.7563 826.3989 827.6450 842.5089 856.3497 899.5158 927.7974 928.7484 942.6903 950.6669 961.6260 962.1924 974.1875 987.9415 994.6645 998.3100 1005.3093 1030.1455 1036.1932 1075.7771 1097.3194 1116.8847 1143.5759 1150.4706 1170.2407 1187.5820 1189.2007 1209.0908 1224.8012 1237.3379 1275.6283 1280.7135 1282.7247 1308.2460 1348.4530 1367.2765 1374.2159 1387.8210 1407.0902 1440.6743 1446.1966 1452.9232 1464.7753 1467.6695 1478.0426 1490.2997 1513.5443 1585.4977 1593.1583 1601.5218 1605.7975 1610.7605 1626.9835 1637.5701 1657.4226 2987.4629 3072.6596 3113.2595 3128.3816 3137.3668 3142.7031 3148.0672 3153.6712 3154.2093 3158.3284 3174.5979 3174.8959 3178.4657 3195.3348 3521.7421 1.0436 4.0461 8.5635 6.5127 5.2990 4.5910 6.3636 4.2810 4.9681 6.9276 4.1792 6.9370 6.2238 4.9050 4.1352 7.8816 6.9287 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