Gaussian 09 GINC-KIMIK2033 CBGUSER 000299948 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12644.inp" -scrdir="/scratch/" chk=000299948.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 000299948 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 9 5 7 8 6 7 9 6 22 23 24 25 26 27 10 11 12 14 13 15 16 28 17 29 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.2171 1.2171 1.4965 1.4955 1.4152 1.4965 1.4955 1.4153 1.5393 1.1129 1.1111 1.1129 1.1111 1.1164 1.1164 1.4974 1.4974 1.4009 1.4007 1.4009 1.4007 1.3978 1.0909 1.3978 1.0909 1.3976 1.0905 1.3976 1.0905 1.399 1.0894 1.399 1.0894 1.3992 1.0892 1.3992 1.0892 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 7 3 3 3 6 6 22 4 4 4 5 5 24 3 3 3 4 4 26 1 1 3 2 2 4 8 8 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 7 9 9 6 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 3 10 10 4 11 11 12 14 14 13 15 15 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 109.7132 118.7767 122.212 109.7101 118.7724 122.2078 105.3038 110.9913 108.266 112.8696 112.09 107.2765 105.305 110.9915 108.265 112.8691 112.0898 107.2769 105.804 111.8492 109.1092 109.1077 111.8517 109.116 119.8135 124.0955 115.9234 119.8133 124.0949 115.924 118.822 120.5926 120.5447 118.8217 120.593 120.5446 119.5596 120.0954 120.3413 119.5596 120.0952 120.3414 119.5761 120.1053 120.3156 119.5761 120.1054 120.3156 120.0805 119.8611 120.0566 120.0804 119.8611 120.0566 120.0738 119.8986 120.0269 120.0738 119.8985 120.0271 120.1599 119.9189 119.9203 120.16 119.9187 119.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 3 3 3 22 22 22 23 23 23 1 1 3 3 2 2 4 4 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 28 28 11 11 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 22 23 6 22 23 4 26 27 4 26 27 1 10 1 10 5 24 25 5 24 25 3 26 27 3 26 27 2 11 2 11 4 24 25 4 24 25 4 24 25 12 14 12 14 13 15 13 15 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 -17.0991 -139.5487 102.9601 130.3394 7.8898 -109.6014 6.7556 125.4427 -113.7387 -139.3576 -20.6704 100.1482 14.6151 -169.8988 157.8288 -26.6851 -17.1193 -139.5691 102.9398 130.2998 7.8501 -109.6411 6.7874 -113.7031 125.4777 -139.3055 100.204 -20.6151 14.6227 -169.8945 157.8148 -26.7025 20.5467 141.7792 -96.953 141.7784 -96.9891 24.2788 -96.9537 24.2788 145.5467 -62.1074 115.5855 122.6225 -59.6846 -62.0947 115.5981 122.6387 -59.6686 178.5847 -0.7188 0.8907 -178.4129 -178.2647 1.1127 -0.6117 178.7657 178.5847 -0.719 0.8907 -178.413 -178.2644 1.1132 -0.6116 178.766 -0.5501 179.9427 178.7517 -0.7555 -0.5503 179.9426 178.7517 -0.7555 -0.0083 179.6927 -179.3844 0.3167 -0.0085 179.6926 -179.3848 0.3163 -0.063 -179.713 179.4432 -0.2068 -0.0628 -179.7129 179.4434 -0.2067 0.3444 179.9944 -179.3563 0.2937 0.3444 179.9944 -179.3563 0.2937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11112 LenP2D= 35549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.91D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00450 0.00618 0.00801 0.00846 0.01072 0.01173 0.01490 0.01583 0.01696 0.01884 0.02083 0.02088 0.02097 0.02100 0.02101 0.02102 0.02104 0.02107 0.02107 0.02108 0.02111 0.02112 0.02112 0.02114 0.02124 0.02363 0.03246 0.04184 0.04803 0.05354 0.05585 0.05966 0.07011 0.07428 0.08099 0.08181 0.08411 0.09324 0.10490 0.15540 0.15953 0.15983 0.15995 0.15997 0.15998 0.15999 0.15999 0.16006 0.16010 0.21578 0.21606 0.21992 0.21998 0.22000 0.22068 0.22359 0.22716 0.22800 0.23455 0.23664 0.24920 0.25000 0.25028 0.26221 0.27522 0.30240 0.30308 0.31825 0.31936 0.32090 0.32292 0.32385 0.32480 0.32511 0.32647 0.32760 0.32826 0.34695 0.34706 0.34751 0.34789 0.34845 0.34857 0.34887 0.34896 0.34907 0.34969 0.37810 0.41215 0.41700 0.41741 0.41857 0.43187 0.43642 0.45563 0.45577 0.45641 0.45830 0.45839 0.46002 0.47477 0.50366 0.83980 0.96700 RFO step: Lambda=-1.70754133D-07. 1 2 3 0.00144959 0.00000509 0.00000000 0.00000089 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.40675 2.40675 2.80921 2.80755 2.63817 2.80921 2.80753 2.63817 2.91286 2.08032 2.08977 2.08032 2.08977 2.08964 2.08963 2.84849 2.84848 2.68287 2.68157 2.68287 2.68157 2.66438 2.06876 2.66438 2.06876 2.66971 2.07006 2.66971 2.07006 2.67525 2.07004 2.67525 2.07004 2.67155 2.07012 2.67155 2.07012 2.07050 2.07050 1.92673 2.09537 2.20297 1.92673 2.09538 2.20297 1.78924 1.89797 1.92933 1.99561 1.94251 1.90591 1.78924 1.89797 1.92932 1.99561 1.94250 1.90592 1.80295 1.90795 1.97597 1.97596 1.90794 1.89373 2.10894 2.10689 2.06734 2.10896 2.10691 2.06731 2.04604 2.15351 2.08083 2.04604 2.15350 2.08083 2.10154 2.06771 2.11380 2.10154 2.06771 2.11380 2.09965 2.10091 2.08163 2.09965 2.10091 2.08164 2.09631 2.09192 2.09490 2.09631 2.09192 2.09490 2.09707 2.09002 2.09605 2.09707 2.09002 2.09605 2.09050 2.09661 2.09598 2.09050 2.09661 2.09598 -0.48121 -2.60022 1.59081 2.32255 0.20353 -1.88862 0.19291 2.30130 -1.86861 -2.58512 -0.47673 1.63655 0.06222 -3.08372 2.80850 -0.33743 -0.48129 -2.60030 1.59073 2.32250 0.20348 -1.88867 0.19303 -1.86849 2.30143 -2.58504 1.63662 -0.47664 0.06251 -3.08392 2.80884 -0.33759 0.56417 2.61491 -1.49854 2.61491 -1.61754 0.55219 -1.49855 0.55218 2.72192 -0.59405 2.46625 2.55188 -0.67101 -0.59409 2.46626 2.55233 -0.67050 3.09619 -0.02796 0.03236 -3.09178 -3.07571 0.01775 -0.01694 3.07651 3.09622 -0.02793 0.03234 -3.09180 -3.07574 0.01774 -0.01693 3.07655 -0.02221 3.13067 3.10148 -0.02883 -0.02220 3.13068 3.10148 -0.02883 -0.00862 3.12304 -3.10261 0.02906 -0.00862 3.12305 -3.10263 0.02904 -0.00364 -3.13069 3.12665 -0.00040 -0.00363 -3.13069 3.12666 -0.00040 0.01901 -3.13712 -3.11262 0.01443 0.01900 -3.13712 -3.11264 0.01443 0.00005 0.00005 0.00000 0.00004 0.00007 0.00000 0.00005 0.00007 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00006 0.00000 -0.00006 0.00004 -0.00001 -0.00003 0.00007 -0.00008 0.00001 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00008 0.00007 0.00001 0.00008 -0.00006 0.00006 -0.00004 0.00006 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00010 -0.00004 0.00010 -0.00004 -0.00005 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00009 -0.00010 0.00001 -0.00009 -0.00009 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00008 0.00003 -0.00003 0.00002 0.00002 0.00005 -0.00008 0.00003 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 -0.00006 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00013 0.00023 -0.00008 -0.00012 0.00022 -0.00007 0.00004 -0.00014 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0.00001 0.00011 -0.00007 0.00004 0.00000 0.00011 0.00000 -0.00001 0.00001 0.00019 0.00027 0.00002 0.00021 0.00029 0.00012 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00008 -0.00011 -0.00041 -0.00012 -0.00020 -0.00036 -0.00004 -0.00013 -0.00015 -0.00003 0.00006 0.00026 0.00000 -0.00014 -0.00016 -0.00005 0.00007 0.00024 0.00002 -0.00015 0.00011 0.00013 -0.00009 -0.00001 0.00025 0.00005 -0.00031 0.00015 -0.00001 -0.00014 0.00031 -0.00036 0.00004 0.00025 -0.00029 0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00010 0.00012 -0.00001 -0.00008 0.00009 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00004 0.00007 -0.00002 -0.00005 0.00007 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00003 -0.00026 -0.00014 -0.00028 -0.00203 -0.00191 -0.00205 0.00009 0.00019 0.00014 0.00192 0.00201 0.00196 0.00121 -0.00053 -0.00077 -0.00252 -0.00029 -0.00017 -0.00028 -0.00228 -0.00216 -0.00227 0.00013 0.00023 0.00022 0.00223 0.00233 0.00232 -0.00043 0.00053 -0.00271 -0.00175 0.00037 0.00018 0.00052 0.00017 -0.00002 0.00032 0.00054 0.00035 0.00070 -0.00014 -0.00022 0.00161 0.00152 0.00059 0.00029 -0.00037 -0.00067 0.00012 -0.00012 0.00022 -0.00002 -0.00012 -0.00002 -0.00019 -0.00009 0.00002 -0.00025 0.00032 0.00005 0.00002 0.00000 -0.00027 -0.00029 -0.00008 -0.00012 0.00018 0.00014 -0.00011 -0.00014 0.00016 0.00013 0.00002 0.00008 -0.00008 -0.00001 0.00003 0.00007 0.00004 0.00009 -0.00010 0.00003 -0.00006 0.00007 -0.00014 0.00004 -0.00011 0.00007 0.00013 0.00000 0.00007 -0.00006 0.00018 0.00000 0.00014 -0.00004 0.00000 -0.00001 0.00008 0.00020 0.00035 0.00009 0.00022 0.00036 0.00007 0.00002 -0.00006 0.00003 -0.00006 -0.00004 -0.00003 0.00004 0.00008 0.00009 -0.00004 0.00009 -0.00003 -0.00011 0.00002 -0.00011 0.00002 0.00005 -0.00002 0.00005 -0.00003 0.00008 0.00000 0.00008 0.00000 -0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00017 -0.00021 -0.00040 -0.00021 -0.00030 -0.00035 -0.00007 -0.00012 -0.00014 0.00001 -0.00002 0.00029 -0.00003 -0.00012 -0.00014 0.00000 -0.00001 0.00027 0.00007 -0.00025 0.00017 0.00019 -0.00020 0.00004 0.00019 0.00006 -0.00026 0.00010 0.00000 -0.00010 0.00018 -0.00013 -0.00003 0.00013 -0.00007 -0.00006 0.00001 -0.00014 0.00014 0.00003 -0.00015 0.00013 0.00003 -0.00005 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00008 0.00010 -0.00001 -0.00008 0.00009 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00049 -0.00041 -0.00061 -0.00274 -0.00267 -0.00287 0.00019 0.00032 0.00030 0.00256 0.00270 0.00268 0.00107 -0.00110 -0.00151 -0.00368 -0.00050 -0.00042 -0.00059 -0.00296 -0.00289 -0.00306 0.00019 0.00036 0.00033 0.00283 0.00299 0.00296 -0.00047 -0.00010 -0.00332 -0.00295 0.00064 0.00047 0.00083 0.00046 0.00030 0.00065 0.00085 0.00068 0.00104 0.00111 0.00138 0.00328 0.00355 0.00179 0.00186 0.00141 0.00149 0.00027 0.00016 0.00002 -0.00010 -0.00034 -0.00034 -0.00006 -0.00005 0.00017 0.00004 0.00010 -0.00003 -0.00021 -0.00032 -0.00013 -0.00024 0.00006 -0.00006 0.00018 0.00006 0.00003 -0.00008 0.00016 0.00005 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00013 0.00010 -0.00010 -0.00008 0.00001 0.00004 -0.00014 -0.00007 -0.00003 0.00004 0.00007 0.00004 0.00007 0.00005 0.00011 0.00004 0.00014 0.00007 2.40675 2.40674 2.80929 2.80775 2.63852 2.80930 2.80775 2.63854 2.91293 2.08034 2.08972 2.08034 2.08971 2.08960 2.08960 2.84853 2.84855 2.68295 2.68154 2.68296 2.68154 2.66427 2.06878 2.66427 2.06878 2.66976 2.07004 2.66976 2.07003 2.67533 2.07004 2.67533 2.07004 2.67149 2.07012 2.67149 2.07012 2.07050 2.07050 1.92656 2.09516 2.20257 1.92652 2.09509 2.20262 1.78918 1.89785 1.92919 1.99562 1.94249 1.90620 1.78920 1.89785 1.92918 1.99561 1.94249 1.90619 1.80301 1.90770 1.97614 1.97615 1.90775 1.89377 2.10913 2.10695 2.06708 2.10906 2.10690 2.06721 2.04622 2.15338 2.08080 2.04617 2.15344 2.08078 2.10155 2.06757 2.11393 2.10157 2.06756 2.11393 2.09968 2.10086 2.08165 2.09969 2.10088 2.08163 2.09632 2.09194 2.09487 2.09632 2.09194 2.09487 2.09705 2.08995 2.09615 2.09705 2.08994 2.09615 2.09050 2.09658 2.09602 2.09049 2.09658 2.09602 -0.48169 -2.60063 1.59020 2.31980 0.20086 -1.89149 0.19309 2.30162 -1.86831 -2.58256 -0.47403 1.63922 0.06329 -3.08481 2.80698 -0.34112 -0.48178 -2.60073 1.59013 2.31954 0.20060 -1.89173 0.19322 -1.86813 2.30176 -2.58222 1.63962 -0.47368 0.06204 -3.08402 2.80551 -0.34054 0.56481 2.61538 -1.49771 2.61537 -1.61725 0.55285 -1.49770 0.55286 2.72296 -0.59294 2.46764 2.55516 -0.66746 -0.59230 2.46812 2.55375 -0.66902 3.09646 -0.02780 0.03238 -3.09188 -3.07605 0.01741 -0.01700 3.07646 3.09639 -0.02789 0.03245 -3.09183 -3.07596 0.01742 -0.01706 3.07631 -0.02215 3.13061 3.10166 -0.02877 -0.02217 3.13060 3.10164 -0.02878 -0.00861 3.12305 -3.10259 0.02907 -0.00860 3.12304 -3.10250 0.02914 -0.00374 -3.13077 3.12666 -0.00036 -0.00378 -3.13076 3.12663 -0.00036 0.01908 -3.13708 -3.11255 0.01448 0.01912 -3.13708 -3.11249 0.01449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.008016 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.973612e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 9 5 7 8 6 7 9 6 22 23 24 25 26 27 10 11 12 14 13 15 16 28 17 29 18 30 19 31 20 32 21 33 20 34 21 35 36 37 1.2736 1.2736 1.4866 1.4857 1.3961 1.4866 1.4857 1.3961 1.5414 1.1009 1.1059 1.1009 1.1059 1.1058 1.1058 1.5074 1.5073 1.4197 1.419 1.4197 1.419 1.4099 1.0947 1.4099 1.0947 1.4128 1.0954 1.4128 1.0954 1.4157 1.0954 1.4157 1.0954 1.4137 1.0955 1.4137 1.0955 1.0957 1.0957 -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 = 0.0001|-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 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 5 5 7 6 6 7 3 3 3 6 6 22 4 4 4 5 5 24 3 3 3 4 4 26 1 1 3 2 2 4 8 8 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 7 9 9 6 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 3 10 10 4 11 11 12 14 14 13 15 15 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 110.3938 120.0556 126.2209 110.3937 120.0565 126.2208 102.5161 108.7457 110.5424 114.34 111.2974 109.2004 102.5157 108.7457 110.5422 114.3402 111.2972 109.201 103.3012 109.3174 113.2149 113.2144 109.3171 108.5029 120.8336 120.7161 118.4498 120.8346 120.7168 118.448 117.2294 123.3868 119.2227 117.2296 123.3865 119.223 120.4095 118.4712 121.1116 120.4093 118.471 121.1119 120.3012 120.3735 119.2686 120.3011 120.3733 119.2689 120.1096 119.8581 120.0292 120.1096 119.8581 120.0292 120.1531 119.7495 120.0949 120.153 119.7495 120.095 119.7768 120.1269 120.091 119.7769 120.1269 120.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 3 3 3 22 22 22 23 23 23 1 1 3 3 2 2 4 4 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 28 28 11 11 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 22 23 6 22 23 4 26 27 4 26 27 1 10 1 10 5 24 25 5 24 25 3 26 27 3 26 27 2 11 2 11 4 24 25 4 24 25 4 24 25 12 14 12 14 13 15 13 15 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 -27.5712 -148.9819 91.147 133.072 11.6613 -108.2099 11.0528 131.8549 -107.0634 -148.1166 -27.3146 93.7672 3.5647 -176.6839 160.9149 -19.3336 -27.5757 -148.9865 91.1419 133.0696 11.6588 -108.2129 11.0598 -107.0564 131.8624 -148.1121 93.7717 -27.3096 3.5817 -176.6954 160.9345 -19.3426 32.3248 149.8231 -85.8601 149.8233 -92.6784 31.6384 -85.8607 31.6376 155.9544 -34.0364 141.3059 146.2118 -38.4459 -34.0389 141.3062 146.2378 -38.417 177.3986 -1.602 1.8544 -177.1462 -176.2251 1.0168 -0.9707 176.2712 177.4001 -1.6003 1.8532 -177.1472 -176.227 1.0163 -0.9698 176.2735 -1.2724 179.3742 177.7014 -1.652 -1.2719 179.3745 177.7018 -1.6518 -0.4941 178.9372 -177.7663 1.665 -0.4941 178.9375 -177.7677 1.6639 -0.2086 -179.3751 179.1437 -0.0228 -0.2082 -179.3754 179.1442 -0.0229 1.0893 -179.7439 -178.34 0.8268 1.0887 -179.7439 -178.3409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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4.539750 2.555175 5.738989 4.049288 6.773603 4.872084 6.216797 4.969271 8.005108 6.255628 7.547953 6.334417 8.347604 6.883693 2.846575 2.460199 0.000000 4.079183 3.413676 2.843081 2.141616 2.199351 1.105860 2.965175 3.733802 3.152653 4.834636 4.470104 5.599745 5.645883 5.580009 4.911564 6.831329 6.905210 6.824531 6.321507 7.370380 7.196001 2.460195 3.091912 1.798768 0.000000 3.899484 4.340503 2.125317 2.173742 3.253540 3.123547 1.105788 2.726199 3.161490 2.742300 3.363242 3.735069 4.695363 2.830599 2.955230 4.541891 5.477776 3.845539 4.094439 4.589668 5.233367 3.949657 3.954838 4.094896 3.305744 0.000000 4.340532 3.899573 2.173755 2.125300 3.123614 3.253566 1.105784 3.161475 2.726164 3.363265 2.742282 4.695254 3.735333 2.955556 2.830182 5.477723 4.542104 4.094734 3.845223 5.233475 4.589641 4.094947 3.305886 3.949717 3.954807 1.794887 0.000000 2.606733 8.075072 3.930541 5.776224 4.927450 5.702317 4.694618 2.658486 7.103807 2.166997 7.577657 1.094740 8.863601 3.432245 7.121125 2.186648 9.618642 3.919144 8.052109 3.447533 9.256528 4.636073 5.725819 6.766097 5.455062 4.240035 5.321830 0.000000 8.075493 2.606764 5.776623 3.930717 5.702759 4.927704 4.694928 7.104200 2.658487 7.578065 2.166996 8.863772 1.094740 7.121883 3.432247 9.618855 2.186651 8.052852 3.919147 9.256988 3.447536 6.766526 5.455656 4.636345 5.725944 5.322035 4.240454 9.387936 0.000000 3.955827 6.110630 2.847454 4.131152 4.219510 4.926952 2.696246 2.819943 4.941189 2.187592 4.802519 3.445726 5.679399 1.095428 4.469539 3.921189 6.163625 2.170035 5.086990 3.436461 5.899610 4.852752 4.405449 5.782693 5.458161 2.769740 2.225780 4.340117 6.261091 0.000000 6.109870 3.955817 4.130496 2.847113 4.926420 4.219154 2.695567 4.940503 2.819930 4.801766 2.187591 5.678414 3.445729 4.469158 1.095429 6.162693 3.921192 5.086628 2.170040 5.898951 3.436464 5.782139 5.457672 4.852518 4.405108 2.225082 2.768977 6.259977 4.340118 4.205664 0.000000 4.946503 9.739574 5.828376 7.447780 7.090650 7.750431 6.170770 4.672557 8.609069 3.446409 8.687195 2.173859 9.913869 3.921937 7.882059 1.095417 10.359615 3.440879 8.447150 2.180878 9.688258 7.000380 7.816126 8.845289 7.549256 5.461886 6.523422 2.521123 10.632474 5.016488 7.020886 0.000000 9.739921 4.946536 7.448086 5.828473 7.750787 7.090816 6.170985 8.609368 4.672556 8.687519 3.446407 9.913966 2.173858 7.882750 3.921938 10.359760 1.095417 8.447868 3.440880 9.688673 2.180878 8.845630 7.549791 7.000590 7.816143 6.523539 5.462215 10.632400 2.521128 7.021926 5.016491 11.365746 0.000000 5.751421 8.175108 5.141501 6.248586 6.597363 7.185061 4.816774 4.747318 6.924941 3.446274 6.408653 3.920317 7.204323 2.175265 5.608735 3.441570 7.265362 1.095461 5.703294 2.179855 6.563528 7.124402 6.881846 8.102140 7.541647 4.416782 4.366239 5.014090 7.997761 2.492046 5.281016 4.348012 8.087239 0.000000 8.174532 5.751429 6.248146 5.141286 7.184728 6.597122 4.816364 6.924416 4.747310 6.408040 3.446272 7.203458 3.920320 5.608438 2.175265 7.264484 3.441573 5.702979 1.095460 6.562891 2.179856 8.101756 7.541399 7.124271 6.881540 4.365802 4.416304 7.996782 5.014094 5.281080 2.492052 8.086227 4.348014 5.435249 0.000000 6.134705 9.780308 6.282178 7.635851 7.739829 8.344623 6.217262 5.438875 8.534913 3.934529 8.201364 3.441173 9.214313 3.442445 7.244197 2.182129 9.348349 2.179980 7.427302 1.095662 8.514973 7.978438 8.268553 9.390132 8.401027 5.531956 6.156634 4.355672 10.045336 4.339397 6.605895 2.513806 10.260522 2.512400 6.939376 0.000000 9.780238 6.134726 7.635818 6.282123 8.344658 7.739795 6.217199 8.534837 5.438869 8.201279 3.934525 9.213996 3.441173 7.244463 3.442444 9.348058 2.182130 7.427597 2.179980 8.514950 1.095662 9.390131 8.401203 7.978482 8.268395 6.156512 5.531929 10.044868 4.355675 6.606500 4.339401 10.260085 2.513807 6.939994 2.512400 8.878938 0.000000 0.4538779 0.1926955 0.1422787 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= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10976 LenP2D= 35040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.00D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.798235998183 -915.624786517850 0.173449480333 -916.039508337459 -0.414721819609 -916.093855219388 -0.054346881929 -916.150447964508 -0.056592745120 -916.157870522475 -0.007422557966 -916.158345402780 -0.000474880306 -916.158401926732 -0.000056523952 -916.158409154351 -0.000007227619 -916.158376459968 0.000032694383 -916.158376657179 -0.000000197211 -916.158376798039 -0.000000140860 -916.158376974023 -0.000000175984 -916.158377020691 -0.000000046668 -916.158377021764 -0.000000001073 -916.158377021872 -0.000000000108 -916.158377021913 -0.000000000041 -916.158377022 17 9.123945208225e+02 -5.270416876519e+03 1.873617419695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.79377350e-05 1.68614066e+00 -7.10923715e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053987352 -0.050750553 -0.005014898 0.053987501 -0.050745157 0.005061388 0.005690642 -0.000835179 -0.020737663 -0.005689631 -0.000826484 0.020754048 -0.004440302 -0.002729869 0.011035185 0.004438223 -0.002734854 -0.011039151 -0.000002538 0.009903733 -0.000009649 0.051772937 0.036180511 0.011586425 -0.051766085 0.036175783 -0.011631287 0.004306924 -0.010819819 -0.000613358 -0.004307018 -0.010820344 0.000616235 -0.003835737 -0.004023162 -0.006787569 0.003833638 -0.004022307 0.006788613 0.005482456 -0.000543219 0.006679201 -0.005479416 -0.000542914 -0.006682302 -0.004457448 0.001984470 -0.009431996 0.004453326 0.001986591 0.009432276 0.000851470 0.006779718 0.008011002 -0.000849517 0.006775965 -0.008013534 -0.002697669 0.011293828 -0.001359592 0.002696915 0.011295108 0.001359175 0.002306758 0.007236720 0.001726808 0.001693897 -0.000791278 -0.003816262 -0.002307576 0.007240422 -0.001728313 -0.001695098 -0.000790636 0.003816308 -0.002652909 -0.002236313 0.008237404 0.002654756 -0.002245007 -0.008238139 -0.000339117 -0.002547291 -0.001581087 0.000338452 -0.002547155 0.001581509 0.001679547 -0.001300315 0.002905066 -0.001678980 -0.001301544 -0.002905271 -0.001589678 0.001346998 -0.003647829 0.001588243 0.001347879 0.003648493 0.000410089 0.002878102 0.003183324 -0.000408979 0.002877401 -0.003183904 -0.001036962 0.003925253 -0.000563672 0.001036235 0.003924918 0.000563015 0.053987501 0.014194650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.178841740664 -916.178879592941 -0.000037852277 -916.178876844025 0.000002748916 -916.178879992801 -0.000003148776 -916.178880024388 -0.000000031587 -916.178880047898 -0.000000023510 -916.178880048457 -0.000000000558 -916.178880048499 -0.000000000042 -916.178880048498 0.000000000001 -916.178880048 9 9.116370697915e+02 -5.228865514818e+03 1.853214363273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 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 -18.737756 -18.737756 -14.046067 -14.046064 -10.008340 -10.008337 -9.990882 -9.944162 -9.944078 -9.932382 -9.932379 -9.925676 -9.925672 -9.923306 -9.923304 -9.922672 -9.922671 -9.920502 -9.920500 -9.919349 -9.919347 -0.959381 -0.949890 -0.902055 -0.829184 -0.792738 -0.791357 -0.723310 -0.702113 -0.694680 -0.690197 -0.689896 -0.654639 -0.612177 -0.573732 -0.565093 -0.562323 -0.555479 -0.528898 -0.506995 -0.495037 -0.491808 -0.458792 -0.450509 -0.442139 -0.426394 -0.419304 -0.414622 -0.405732 -0.402521 -0.400277 -0.389148 -0.388862 -0.386603 -0.380691 -0.362097 -0.352873 -0.350483 -0.346268 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13252 0.85919 0.97144 0.87146 1.17890 1.15169 1.04301 0.35846 0.31691 0.39188 1.13252 0.85919 0.97145 0.87146 1.17885 1.15172 1.04302 0.35843 0.31695 0.39188 1.15924 0.83102 0.82197 0.71070 0.95279 0.94164 1.17269 0.07478 0.11069 0.41726 1.15924 0.83102 0.82197 0.71071 0.95279 0.94165 1.17268 0.07479 0.11069 0.41725 1.17430 0.81423 0.73471 0.63831 0.90689 0.79283 0.94213 0.09334 0.08989 0.20630 1.17430 0.81423 0.73471 0.63831 0.90690 0.79282 0.94213 0.09335 0.08988 0.20630 1.17437 0.81422 0.74318 0.64902 0.75671 0.87099 0.97480 0.03628 0.04662 0.19985 1.17452 0.81401 0.78878 0.25889 0.83754 0.90849 0.74887 0.06318 0.09269 0.18320 1.17452 0.81401 0.78878 0.25886 0.83753 0.90849 0.74886 0.06315 0.09270 0.18321 1.17436 0.81394 0.75519 0.44456 0.85918 0.89004 0.85476 0.06183 -0.09029 -0.01166 1.17436 0.81394 0.75519 0.44456 0.85922 0.89004 0.85472 0.06170 -0.09028 -0.01154 1.17441 0.81401 0.75576 0.56356 0.82448 0.94243 0.83592 0.14765 0.11499 0.18648 1.17441 0.81401 0.75576 0.56356 0.82455 0.94243 0.83585 0.14763 0.11495 0.18651 1.17438 0.81401 0.75298 0.54662 0.84891 0.91018 0.85359 0.18748 0.01220 0.20741 1.17438 0.81401 0.75298 0.54662 0.84897 0.91019 0.85352 0.18743 0.01218 0.20741 1.17442 0.81415 0.75595 0.52749 0.84788 0.90958 0.84759 0.19838 -0.03392 0.18118 1.17442 0.81415 0.75594 0.52750 0.84794 0.90958 0.84752 0.19834 -0.03392 0.18121 1.17441 0.81414 0.75484 0.52736 0.83592 0.92394 0.84603 0.11912 0.10806 0.14623 1.17441 0.81414 0.75483 0.52737 0.83598 0.92394 0.84597 0.11907 0.10804 0.14631 1.17444 0.81416 0.75808 0.53081 0.83169 0.93428 0.83072 0.13049 0.12285 0.09909 1.17444 0.81416 0.75808 0.53080 0.83174 0.93429 0.83066 0.13039 0.12286 0.09918 0.50503 0.21185 0.51346 0.24345 0.50503 0.21185 0.51346 0.24345 0.51472 0.23419 0.51472 0.23417 0.51124 0.21893 0.51124 0.21893 0.51703 0.24765 0.51703 0.24766 0.51524 0.25103 0.51524 0.25103 0.51553 0.25161 0.51553 0.25161 0.51532 0.25077 0.51532 0.25077 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275460 -0.275462 -0.192770 -0.192781 -0.392929 -0.392929 -0.266040 0.129852 0.129883 0.248089 0.248083 -0.359697 -0.359667 -0.307752 -0.307693 -0.222677 -0.222686 -0.250048 -0.250071 -0.226604 -0.226601 0.283125 0.243092 0.283123 0.243094 0.251085 0.251108 0.269838 0.269838 0.235324 0.235307 0.233738 0.233738 0.232862 0.232862 0.233913 0.233912 0.00000 -1.24119732e-04 1.87652332e+00 3.90144680e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 4.7696 0.0001 4.7696 -139.2159 -115.8514 -117.2345 -0.0016 10.6187 0.0000 -15.1153 8.2492 6.8661 -0.0016 10.6187 0.0000 0.0205 43.1203 -0.0005 0.0105 121.9692 0.0017 -0.0117 -3.7303 0.0024 11.5299 -6733.5181 -2572.5202 -532.1539 -0.0685 -91.6057 -0.1169 0.0162 -442.0709 0.0199 -1603.1554 -1070.5813 -539.2796 0.0182 -132.0582 -0.0477 0 -916.17888 8.425E-9 2.614E-5 -11.2378766,6.1330891,5.1047875,-0.0011902,7.8947474,-0.0000254 C01 [X(C17H16N2O2)] -0.0001241 1.8765233 0.000039 @ -0.000052454 -0.000019712 0.000000853 0.000043640 -0.000022217 0.000022064 0.000024935 -0.000018786 0.000102197 -0.000024635 -0.000022417 -0.000089191 -0.000035117 -0.000043571 0.000035559 0.000034163 -0.000041115 -0.000034503 -0.000004950 0.000068546 0.000004927 0.000017262 0.000022979 -0.000073263 -0.000006844 0.000030646 0.000015317 -0.000045947 -0.000024851 -0.000041622 0.000043897 -0.000025680 0.000059823 -0.000016281 0.000046390 0.000016039 0.000015460 0.000047847 -0.000017904 0.000029579 0.000004857 0.000026527 -0.000028047 0.000007566 -0.000027612 0.000007964 -0.000032687 0.000001554 -0.000006781 -0.000032998 -0.000001970 -0.000014091 0.000012387 -0.000011410 0.000015084 0.000011564 0.000010842 0.000018890 0.000002800 0.000010035 -0.000019509 0.000002599 -0.000009502 0.000000456 0.000014684 -0.000014737 0.000014372 0.000028842 -0.000002964 -0.000000386 0.000013990 0.000013800 -0.000013319 0.000028227 0.000003160 -0.000024307 -0.000002345 0.000010854 0.000020494 0.000000850 -0.000009479 0.000003717 -0.000008579 -0.000005061 -0.000003610 -0.000008668 0.000005329 -0.000002852 -0.000016311 -0.000008411 0.000009022 -0.000013006 0.000008781 0.000001311 0.000002335 -0.000000820 -0.000001258 0.000002603 0.000000754 0.000003491 -0.000006208 0.000002059 -0.000003341 -0.000006246 -0.000002097 -0.000003276 -0.000002162 -0.000004038 0.000003267 -0.000002157 0.000004108 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000299948 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13288.inp" -scrdir="/scratch/" chk=000299948-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 000299948 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000274 0.000056 0.030166 0.009061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.061724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.8351333698 242 568 242 74 74 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 37 37 37 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.624777 0.000000 2.322427 4.506631 0.000000 4.506560 2.322440 2.330278 0.000000 2.801011 4.023405 1.486571 2.361992 0.000000 4.023306 2.801060 2.362001 1.486570 1.541422 0.000000 3.698066 3.698103 1.485695 1.485682 2.440581 2.440569 0.000000 1.273598 5.869258 1.396059 3.627631 2.497539 3.543656 2.570498 0.000000 5.869191 1.273598 3.627615 1.396061 3.543641 2.497551 2.570488 4.955826 0.000000 2.419782 6.682083 2.495212 4.382600 3.871551 4.696914 3.024489 1.507355 5.590866 0.000000 6.682030 2.419785 4.382591 2.495186 4.696932 3.871544 3.024469 5.590853 1.507350 5.865775 0.000000 2.895446 7.825732 3.693193 5.504273 4.931094 5.694540 4.243302 2.499208 6.751595 1.419712 7.033984 0.000000 7.825958 2.895471 5.504505 3.693283 5.694807 4.931231 4.243483 6.751815 2.499207 7.034223 1.419712 8.270350 0.000000 3.642001 6.726474 3.058496 4.571663 4.523876 5.248354 3.086770 2.576794 5.537350 1.419027 5.468226 2.448737 6.485917 0.000000 6.726070 3.642000 4.571332 3.058301 5.248097 4.523685 3.086426 5.536998 2.576785 5.467851 1.419026 6.485307 2.448739 4.956724 0.000000 4.272944 8.825418 4.899156 6.535047 6.233893 6.919912 5.196194 3.808014 7.672385 2.455585 7.721400 1.409927 8.914066 2.826530 6.964979 0.000000 8.825609 4.272970 6.535235 4.899204 6.920146 6.233991 5.196322 7.672556 3.808011 7.721590 2.455583 8.914022 1.409927 6.965545 2.826531 9.368494 0.000000 4.808774 7.878338 4.445097 5.782054 5.921344 6.565975 4.313546 3.860684 6.640708 2.456107 6.341111 2.825078 7.300850 1.412751 5.584873 2.447577 7.550668 0.000000 7.877978 4.808784 5.781781 4.444941 6.565782 5.921186 4.313272 6.640384 3.860678 6.340747 2.456105 7.300246 2.825082 5.584865 1.412752 7.550084 2.447579 5.923095 0.000000 5.066962 8.851113 5.205697 6.656480 6.654840 7.299009 5.227600 4.343500 7.625933 2.838867 7.416492 2.448401 8.481195 2.449685 6.563644 1.415682 8.749321 1.413724 6.920293 0.000000 8.851045 5.066980 6.656451 5.205644 7.299039 6.654810 5.227542 7.625868 4.343493 7.416424 2.838863 8.480892 2.448401 6.563942 2.449685 8.749050 1.415682 6.920614 1.413724 8.032616 0.000000 2.336338 4.925133 2.115093 3.316422 1.100856 2.233071 3.327869 2.555163 4.539743 4.049260 5.738993 4.871918 6.773852 4.969378 6.216519 6.255484 8.005320 6.334486 7.547723 6.883653 8.347603 0.000000 3.413687 4.079342 2.141619 2.843080 1.105859 2.199353 2.965234 3.152625 3.733782 4.470162 4.834715 5.645856 5.600137 4.911786 5.579811 6.905240 6.831711 6.321738 6.824428 7.196143 7.370538 1.798761 0.000000 4.925046 2.336425 3.316429 2.115091 2.233074 1.100856 3.327872 4.539751 2.555175 5.738989 4.049288 6.773604 4.872085 6.216798 4.969271 8.005108 6.255629 7.547953 6.334418 8.347604 6.883694 2.846574 2.460199 0.000000 4.079183 3.413676 2.843081 2.141616 2.199351 1.105860 2.965176 3.733802 3.152653 4.834636 4.470104 5.599745 5.645883 5.580009 4.911564 6.831329 6.905210 6.824531 6.321508 7.370380 7.196002 2.460195 3.091912 1.798768 0.000000 3.899484 4.340503 2.125317 2.173741 3.253540 3.123547 1.105787 2.726199 3.161491 2.742300 3.363242 3.735069 4.695362 2.830599 2.955230 4.541891 5.477776 3.845539 4.094440 4.589669 5.233368 3.949657 3.954838 4.094896 3.305744 0.000000 4.340532 3.899572 2.173755 2.125300 3.123614 3.253566 1.105783 3.161475 2.726164 3.363266 2.742281 4.695255 3.735333 2.955556 2.830182 5.477724 4.542104 4.094734 3.845223 5.233475 4.589641 4.094947 3.305887 3.949717 3.954806 1.794887 0.000000 2.606732 8.075072 3.930540 5.776224 4.927449 5.702316 4.694618 2.658486 7.103807 2.166997 7.577656 1.094740 8.863600 3.432246 7.121124 2.186648 9.618642 3.919144 8.052108 3.447534 9.256528 4.636073 5.725818 6.766097 5.455061 4.240034 5.321830 0.000000 8.075493 2.606764 5.776623 3.930717 5.702759 4.927704 4.694928 7.104200 2.658487 7.578065 2.166996 8.863773 1.094740 7.121883 3.432247 9.618855 2.186651 8.052852 3.919148 9.256989 3.447536 6.766526 5.455656 4.636345 5.725944 5.322035 4.240454 9.387936 0.000000 3.955827 6.110631 2.847454 4.131152 4.219510 4.926952 2.696246 2.819943 4.941190 2.187592 4.802519 3.445726 5.679398 1.095427 4.469539 3.921189 6.163625 2.170035 5.086989 3.436461 5.899610 4.852752 4.405449 5.782694 5.458161 2.769740 2.225780 4.340117 6.261091 0.000000 6.109870 3.955817 4.130496 2.847113 4.926420 4.219154 2.695566 4.940503 2.819931 4.801766 2.187591 5.678414 3.445729 4.469158 1.095429 6.162693 3.921192 5.086628 2.170040 5.898952 3.436465 5.782139 5.457672 4.852519 4.405108 2.225083 2.768976 6.259977 4.340118 4.205663 0.000000 4.946502 9.739574 5.828376 7.447780 7.090649 7.750431 6.170769 4.672557 8.609070 3.446409 8.687195 2.173858 9.913869 3.921937 7.882059 1.095417 10.359615 3.440879 8.447150 2.180878 9.688258 7.000380 7.816125 8.845289 7.549255 5.461886 6.523423 2.521123 10.632474 5.016487 7.020886 0.000000 9.739921 4.946536 7.448086 5.828473 7.750788 7.090816 6.170985 8.609368 4.672557 8.687520 3.446408 9.913967 2.173859 7.882750 3.921939 10.359760 1.095418 8.447868 3.440881 9.688674 2.180878 8.845630 7.549792 7.000590 7.816144 6.523540 5.462215 10.632400 2.521128 7.021926 5.016492 11.365747 0.000000 5.751422 8.175108 5.141501 6.248587 6.597364 7.185062 4.816774 4.747318 6.924942 3.446274 6.408653 3.920318 7.204323 2.175265 5.608735 3.441571 7.265363 1.095461 5.703293 2.179855 6.563529 7.124402 6.881846 8.102140 7.541648 4.416782 4.366240 5.014090 7.997761 2.492047 5.281017 4.348012 8.087239 0.000000 8.174532 5.751429 6.248147 5.141286 7.184728 6.597123 4.816364 6.924417 4.747310 6.408040 3.446273 7.203459 3.920320 5.608438 2.175265 7.264485 3.441573 5.702980 1.095460 6.562891 2.179856 8.101756 7.541400 7.124272 6.881541 4.365803 4.416304 7.996782 5.014094 5.281080 2.492052 8.086227 4.348014 5.435249 0.000000 6.134705 9.780308 6.282179 7.635851 7.739829 8.344623 6.217262 5.438876 8.534914 3.934529 8.201364 3.441173 9.214313 3.442445 7.244197 2.182130 9.348349 2.179980 7.427302 1.095662 8.514973 7.978438 8.268553 9.390132 8.401027 5.531956 6.156634 4.355672 10.045336 4.339397 6.605895 2.513807 10.260522 2.512400 6.939376 0.000000 9.780238 6.134725 7.635818 6.282122 8.344657 7.739795 6.217199 8.534837 5.438869 8.201279 3.934525 9.213997 3.441173 7.244462 3.442444 9.348058 2.182129 7.427597 2.179980 8.514950 1.095662 9.390131 8.401203 7.978482 8.268395 6.156512 5.531928 10.044867 4.355674 6.606499 4.339401 10.260085 2.513806 6.939994 2.512400 8.878938 0.000000 C17H16N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,7,10,11,8,9,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4538779 0.1926955 0.1422787 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= 12561 NPrTT= 64750 LenC2= 10976 LenP2D= 35040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.00D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.810718560689 -915.474721451966 0.335997108723 -915.991881845804 -0.517160393838 -916.168046797712 -0.176164951908 -916.172954778010 -0.004907980298 -916.178230379121 -0.005275601111 -916.178555785555 -0.000325406434 -916.178618669720 -0.000062884164 -916.178626922275 -0.000008252555 -916.178895910435 -0.000268988160 -916.178895532004 0.000000378431 -916.178896450010 -0.000000918006 -916.178896509802 -0.000000059792 -916.178896581308 -0.000000071506 -916.178896587996 -0.000000006688 -916.178896588271 -0.000000000275 -916.178896588287 -0.000000000016 -916.178896588360 -0.000000000072 -916.178896588 18 9.116368088784e+02 -5.228864580253e+03 1.853213741416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468246. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.91D+02 9.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.72D+02 3.01D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 9.04D-01 8.39D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.77D-04 1.45D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.13D-08 2.18D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.62D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.85D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 537 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.511 -0.002 237.708 -38.125 -0.002 119.564 416.089 -0.010 471.110 -105.820 -0.010 221.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3337S 2018-04-19T10:30:13.000+02:00 -18.73777 -18.73777 -14.04607 -14.04607 -10.00834 -10.00834 -9.99089 -9.94416 -9.94408 -9.93238 -9.93238 -9.92569 -9.92568 -9.92331 -9.92331 -9.92268 -9.92268 -9.92051 -9.92051 -9.91935 -9.91935 -0.95939 -0.94990 -0.90206 -0.82919 -0.79274 -0.79136 -0.72331 -0.70212 -0.69468 -0.69020 -0.68990 -0.65464 -0.61218 -0.57373 -0.56510 -0.56232 -0.55548 -0.52890 -0.50700 -0.49504 -0.49181 -0.45880 -0.45051 -0.44214 -0.42640 -0.41931 -0.41462 -0.40573 -0.40252 -0.40028 -0.38915 -0.38886 -0.38660 -0.38069 -0.36210 -0.35288 -0.35049 -0.34627 -0.34464 -0.32795 -0.32195 -0.32126 -0.31999 -0.31354 -0.31294 -0.24445 -0.24276 -0.24206 -0.24189 -0.22507 -0.21422 -0.20916 -0.20548 -0.07818 -0.07690 -0.05280 -0.05272 -0.00623 -0.00618 0.05665 0.06503 0.06716 0.07874 0.08648 0.09048 0.09083 0.10551 0.10616 0.11782 0.12016 0.12278 0.12896 0.12942 0.13003 0.14351 0.15359 0.15889 0.16393 0.16645 0.16700 0.17485 0.17800 0.18860 0.20109 0.20362 0.20790 0.22195 0.22245 0.23093 0.23645 0.23842 0.24852 0.25530 0.26289 0.26620 0.27586 0.27726 0.28018 0.29318 0.29360 0.30064 0.30621 0.31606 0.32419 0.33129 0.34091 0.34114 0.34287 0.34752 0.35027 0.36259 0.36374 0.37035 0.37433 0.37494 0.37804 0.38483 0.38997 0.39527 0.39561 0.40593 0.40739 0.42387 0.42512 0.42893 0.42998 0.44023 0.44729 0.45055 0.46098 0.46208 0.47361 0.48119 0.48365 0.49837 0.50498 0.53166 0.53203 0.54683 0.55843 0.56891 0.59541 0.59939 0.61047 0.61240 0.62361 0.64063 0.65483 0.65700 0.66806 0.69200 0.69722 0.70928 0.71173 0.73888 0.74656 0.80128 0.80409 0.82107 0.84303 0.85870 0.86628 0.87161 0.88318 0.88877 0.89889 0.91876 0.92242 0.93147 0.94625 0.96205 0.96697 0.97556 1.00076 1.00569 1.01230 1.02579 1.03811 1.05269 1.08876 1.10417 1.12142 1.12350 1.14152 1.15406 1.16510 1.17944 1.18972 1.23059 1.24346 1.26634 1.29945 1.30695 1.35791 1.45664 1.47052 1.47955 1.49751 1.67910 1.69133 22.26119 22.29653 22.48505 22.49083 22.49102 22.52950 22.54439 22.54505 22.57427 22.57617 22.61302 22.64165 22.64316 22.66495 22.66868 22.76209 22.76244 31.49150 31.51052 41.55569 41.56065 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275389 -0.275392 -0.192725 -0.192734 -0.393023 -0.393023 -0.266271 0.129729 0.129760 0.248151 0.248147 -0.359665 -0.359635 -0.307754 -0.307695 -0.222663 -0.222671 -0.250120 -0.250144 -0.226551 -0.226548 0.283136 0.243154 0.283133 0.243155 0.251130 0.251152 0.269843 0.269842 0.235310 0.235293 0.233744 0.233743 0.232904 0.232904 0.233888 0.233887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.275389 -0.275392 -0.192725 -0.192734 0.133267 0.133266 0.236010 0.129729 0.129760 0.248151 0.248147 -0.089822 -0.089794 -0.072443 -0.072402 0.011081 0.011071 -0.017216 -0.017239 0.007337 0.007339 0.00000 3.12181001e-05 -1.87642123e+00 1.10866600e-04 2.36511310e+02 -2.47747320e-03 2.37707536e+02 -3.81247129e+01 -2.25672618e-03 1.19563612e+02 -4.5380 0.0006 0.0007 0.0011 0.7281 4.1235 28.3443 30.7670 39.3870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3333 30.7654 39.3857 59.0702 63.1909 88.8118 108.6866 112.2900 176.4381 193.1922 201.7814 240.5930 290.6838 292.5599 328.2339 339.2086 371.8307 400.4343 404.6343 405.2620 425.4594 490.4718 557.8596 613.1963 614.0561 626.2739 641.7681 660.1410 690.2543 691.7899 706.3453 707.0775 723.6321 788.9693 789.9909 793.2299 859.0279 860.8761 879.4466 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