Gaussian 09 GINC-KIMIK2027 CBGUSER 000278185 EM64L-G09RevD.01 25-Mar-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 234.18799999999987 0 1 AuxInfo=1/0/N:13,18,19,14,16,15,17,9,11,10,12,4,5,8,6,7,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,18.1/rA:36ON1CCCC3C3C2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s6;s7;s6;s7;s1;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2595.inp" -scrdir="/scratch/" chk=000278185.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 000278185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 3 13 8 4 5 8 6 20 21 7 22 23 9 11 10 12 14 24 15 25 16 26 17 27 28 29 30 18 31 19 32 18 33 19 34 35 36 1.4457 1.4407 1.1534 1.5428 1.5482 1.4816 1.5046 1.1145 1.1116 1.5022 1.1107 1.1125 1.4037 1.4022 1.4037 1.4032 1.3959 1.0924 1.3975 1.0882 1.3984 1.0881 1.3972 1.0896 1.095 1.0924 1.0983 1.3994 1.0885 1.3983 1.0891 1.3978 1.0886 1.3986 1.0896 1.0877 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 9 5 5 10 6 6 14 7 7 15 6 6 16 7 7 17 1 1 1 28 28 29 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 5 8 5 8 8 6 20 21 20 21 21 7 22 23 22 23 23 9 11 11 10 12 12 14 24 24 15 25 25 16 26 26 17 27 27 28 29 30 29 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 117.3615 102.4913 108.4401 110.5275 113.0798 111.814 110.1952 113.9159 108.0357 109.122 109.017 110.7321 105.6556 113.9673 109.7369 107.5458 109.7317 110.8558 104.5664 120.0714 120.1745 119.7445 119.9969 120.4019 119.5975 120.0719 119.3152 120.6074 120.0782 120.2005 119.7211 119.9238 120.3607 119.7145 120.053 120.3015 119.6452 110.4853 111.2414 102.024 111.5359 110.4761 110.7062 120.1589 119.8875 119.9535 120.2291 119.814 119.9569 120.2651 119.7532 119.9813 120.2697 119.7378 119.9924 119.835 120.0649 120.0997 119.7718 120.1288 120.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 2 2 8 8 3 3 11 11 -1 -2 180.384 estimate D2E/DX2|estimate D2E/DX2 179.8762 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 13 13 13 3 3 3 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 20 20 21 21 3 3 22 22 23 23 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 4 5 8 28 29 30 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 9 11 9 11 9 11 10 12 10 12 10 12 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 36 -170.2671 69.9235 -50.9687 65.188 -59.2592 -177.3356 76.1845 -45.099 -159.5091 -167.2917 71.4249 -42.9852 -42.2094 -163.4928 82.0971 166.8276 -69.6663 43.517 53.8782 177.3844 -69.4323 -72.0749 51.4312 164.6145 -62.2343 118.9004 58.502 -120.3633 174.3289 -4.5364 -102.2832 78.4136 134.2078 -45.0954 19.2107 -160.0925 -178.6567 2.1974 0.2135 -178.9324 178.6071 -1.744 -0.2619 179.3869 -179.4695 0.3438 -0.1607 179.6526 179.6004 -0.5936 0.2944 -179.8995 0.0313 -179.8487 179.166 -0.714 -0.0538 179.9048 -179.868 0.0907 0.0662 179.8465 -179.5849 0.1954 -0.2147 179.7627 179.978 -0.0447 -0.2276 -179.9792 179.6523 -0.0993 0.1351 -179.9282 -179.8236 0.1131 0.1788 179.9303 -179.601 0.1505 -0.0007 -179.9374 -179.978 0.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 10024 LenP2D= 32753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.25D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00267 0.00372 0.00560 0.00873 0.01120 0.01531 0.01568 0.02056 0.02062 0.02081 0.02085 0.02088 0.02098 0.02104 0.02105 0.02107 0.02111 0.02114 0.02114 0.02117 0.02119 0.02123 0.02134 0.03855 0.04181 0.05187 0.05528 0.05613 0.06096 0.07505 0.07809 0.09649 0.09681 0.09864 0.10640 0.11244 0.13084 0.13219 0.15868 0.15976 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16036 0.16316 0.18627 0.21543 0.21988 0.21993 0.22001 0.22020 0.22935 0.22982 0.23609 0.23834 0.24950 0.25568 0.28850 0.29655 0.30344 0.32124 0.32188 0.32368 0.32508 0.32842 0.33213 0.33818 0.33889 0.34340 0.34601 0.34832 0.34868 0.34919 0.34966 0.34987 0.34998 0.35028 0.35035 0.35078 0.35226 0.39386 0.41416 0.41627 0.41660 0.41788 0.43236 0.45266 0.45314 0.45508 0.45878 0.45897 0.45938 0.46198 0.47755 1.22229 RFO step: Lambda=-1.00332356D-07. 1 2 3 0.00144252 0.00000170 0.00000000 0.00000052 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 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 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 2.79760 2.77939 2.25455 2.94584 2.97567 2.81410 2.87372 2.09135 2.08552 2.87464 2.08950 2.08994 2.68124 2.68008 2.68245 2.68268 2.66926 2.06939 2.66999 2.07362 2.67056 2.07326 2.66948 2.07194 2.09231 2.09344 2.08023 2.67363 2.07130 2.67237 2.07073 2.67129 2.07080 2.67244 2.07045 2.07110 2.07049 2.03596 1.82745 1.90692 1.92463 1.94555 1.93663 1.92064 2.00828 1.83490 1.87734 1.93189 1.92449 1.88087 2.01918 1.88252 1.83665 1.91264 1.93065 1.87587 2.11192 2.09912 2.07214 2.10388 2.11075 2.06853 2.10505 2.07931 2.09876 2.11025 2.08459 2.08831 2.10834 2.08557 2.08927 2.10697 2.08865 2.08755 1.94368 1.95738 1.82957 1.91349 1.91051 1.90705 2.09836 2.09131 2.09352 2.09529 2.09206 2.09583 2.09527 2.09189 2.09602 2.09870 2.08936 2.09512 2.08720 2.09822 2.09777 2.08657 2.09830 2.09830 3.17175 3.15031 -2.95153 1.24583 -0.86725 0.99880 -1.15293 3.06306 1.16556 -0.96445 -2.96553 -3.05793 1.09525 -0.90584 -0.91063 -3.04064 1.24146 3.05406 -1.08094 0.91758 1.04278 -3.09221 -1.09369 -1.11362 1.03457 3.03309 -1.40609 1.73937 0.67071 -2.46702 2.75029 -0.38744 -1.68855 1.46016 2.46240 -0.67208 0.39721 -2.73727 -3.13637 0.01768 0.00142 -3.12772 3.13764 -0.00802 -0.00018 3.13735 3.14008 -0.01023 -0.00846 3.12442 -3.13695 0.00068 0.01162 -3.13394 -0.00068 3.14064 3.12832 -0.01355 0.00051 3.13733 -3.13235 0.00448 -0.00180 3.13977 -3.13932 0.00226 -0.00686 3.13844 3.13870 0.00081 -0.00131 3.14009 3.14056 -0.00123 0.00445 3.14033 -3.13237 0.00352 0.00254 -3.13886 -3.13904 0.00275 -0.00130 -3.13719 3.13657 0.00069 -0.00007 0.00002 -0.00016 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00005 -0.00003 0.00001 -0.00005 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0.00232 -0.00087 -0.00094 -0.00088 -0.00076 -0.00083 -0.00077 -0.00074 -0.00081 -0.00075 0.00221 0.00200 0.00210 0.00197 0.00177 0.00187 0.00192 0.00172 0.00182 0.00002 0.00004 0.00022 0.00025 -0.00011 -0.00009 -0.00141 -0.00122 -0.00124 -0.00105 -0.00122 -0.00103 -0.00012 -0.00004 -0.00014 -0.00006 0.00011 0.00016 0.00014 0.00018 0.00019 0.00023 0.00000 0.00005 -0.00019 -0.00034 0.00000 -0.00016 0.00006 0.00003 -0.00003 -0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00005 0.00000 -0.00009 -0.00004 -0.00002 -0.00005 0.00013 0.00011 0.00004 0.00001 0.00006 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00002 -0.00009 -0.00007 0.00005 0.00005 0.00007 0.00007 2.79740 2.77942 2.25442 2.94579 2.97577 2.81418 2.87378 2.09132 2.08556 2.87469 2.08943 2.08991 2.68120 2.68011 2.68247 2.68264 2.66924 2.06936 2.66997 2.07360 2.67054 2.07325 2.66945 2.07191 2.09223 2.09338 2.08020 2.67356 2.07129 2.67234 2.07071 2.67129 2.07077 2.67239 2.07044 2.07107 2.07047 2.03611 1.82773 1.90697 1.92433 1.94531 1.93675 1.92072 2.00852 1.83500 1.87740 1.93177 1.92432 1.88075 2.01901 1.88253 1.83687 1.91257 1.93069 1.87587 2.11205 2.09905 2.07209 2.10381 2.11085 2.06850 2.10507 2.07931 2.09874 2.11028 2.08460 2.08828 2.10837 2.08557 2.08924 2.10697 2.08871 2.08750 1.94360 1.95740 1.82950 1.91352 1.91063 1.90702 2.09839 2.09129 2.09350 2.09527 2.09206 2.09584 2.09527 2.09189 2.09602 2.09874 2.08934 2.09510 2.08718 2.09822 2.09779 2.08656 2.09832 2.09829 3.17175 3.15060 -2.95256 1.24489 -0.86813 1.00106 -1.15067 3.06538 1.16469 -0.96539 -2.96641 -3.05869 1.09442 -0.90660 -0.91137 -3.04145 1.24071 3.05626 -1.07894 0.91969 1.04475 -3.09045 -1.09182 -1.11170 1.03629 3.03491 -1.40607 1.73941 0.67093 -2.46678 2.75018 -0.38753 -1.68995 1.45894 2.46116 -0.67313 0.39600 -2.73829 -3.13649 0.01764 0.00128 -3.12778 3.13775 -0.00787 -0.00004 3.13752 3.14026 -0.01000 -0.00846 3.12447 -3.13714 0.00034 0.01161 -3.13410 -0.00062 3.14067 3.12829 -0.01360 0.00053 3.13736 -3.13237 0.00446 -0.00185 3.13978 -3.13941 0.00222 -0.00688 3.13839 3.13883 0.00091 -0.00128 3.14010 3.14062 -0.00119 0.00440 3.14028 -3.13242 0.00346 0.00250 -3.13888 -3.13913 0.00268 -0.00125 -3.13714 3.13665 0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000018 0.005493 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264036e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 3 13 8 4 5 8 6 20 21 7 22 23 9 11 10 12 14 24 15 25 16 26 17 27 28 29 30 18 31 19 32 18 33 19 34 35 36 1.4804 1.4708 1.1931 1.5589 1.5747 1.4892 1.5207 1.1067 1.1036 1.5212 1.1057 1.1059 1.4189 1.4182 1.4195 1.4196 1.4125 1.0951 1.4129 1.0973 1.4132 1.0971 1.4126 1.0964 1.1072 1.1078 1.1008 1.4148 1.0961 1.4142 1.0958 1.4136 1.0958 1.4142 1.0956 1.096 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 6 6 20 3 3 3 7 7 22 4 4 9 5 5 10 6 6 14 7 7 15 6 6 16 7 7 17 1 1 1 28 28 29 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 5 8 5 8 8 6 20 21 20 21 21 7 22 23 22 23 23 9 11 11 10 12 12 14 24 24 15 25 25 16 26 26 17 27 27 28 29 30 29 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 116.6521 104.7052 109.2583 110.2732 111.4717 110.9607 110.0447 115.0657 105.132 107.5635 110.6891 110.2652 107.7658 115.6907 107.8602 105.2324 109.5859 110.618 107.4795 121.0038 120.2709 118.7249 120.5434 120.9373 118.5181 120.6104 119.1355 120.2502 120.9084 119.4384 119.6513 120.7991 119.4944 119.7061 120.7208 119.6711 119.6077 111.3646 112.1494 104.8265 109.6349 109.4642 109.2658 120.2273 119.8231 119.9496 120.0512 119.8661 120.0822 120.0504 119.8566 120.0931 120.2467 119.7115 120.0414 119.5877 120.219 120.1932 119.5518 120.2238 120.2236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 2 8 3 11 -1 181.728 -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 13 13 13 3 3 3 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 20 20 21 21 3 3 22 22 23 23 4 4 11 11 4 4 9 9 5 5 12 12 5 5 10 10 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 4 5 8 28 29 30 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 9 11 9 11 9 11 10 12 10 12 10 12 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 -169.11 71.3809 -49.69 57.2272 -66.0579 175.5005 66.7815 -55.2587 -169.9126 -175.2065 62.7533 -51.9006 -52.1755 -174.2156 71.1305 174.9846 -61.9334 52.5737 59.7471 -177.1708 -62.6638 -63.8056 59.2764 173.7835 -80.5628 99.6585 38.4286 -141.35 157.58 -22.1987 -96.7466 83.661 141.0851 -38.5073 22.7586 -156.8338 -179.7009 1.013 0.0812 -179.205 179.7734 -0.4596 -0.0103 179.7568 179.9133 -0.5863 -0.4846 179.0159 -179.7339 0.0389 0.6655 -179.5616 -0.0387 179.9454 179.2394 -0.7764 0.0289 179.7558 -179.4705 0.2564 -0.1033 179.8958 -179.8698 0.1293 -0.393 179.8193 179.834 0.0463 -0.0753 179.9137 179.9406 -0.0705 0.255 179.9278 -179.4713 0.2015 0.1456 -179.8434 -179.8535 0.1575 -0.0747 -179.7475 179.7123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:13,18,19,14,16,15,17,9,11,10,12,4,5,8,6,7,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,18.1/rA:36ON1CCCC3C3C2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s6;s7;s6;s7;s1;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.421281 0.000000 1.445708 2.635000 0.000000 2.331367 3.516539 1.542832 0.000000 2.429569 3.483677 1.548159 2.578722 0.000000 3.005916 3.569619 2.554667 1.504611 3.918939 0.000000 3.777934 3.911860 2.557863 3.039208 1.502161 4.360662 0.000000 2.405738 1.153370 1.481646 2.504891 2.485119 2.879129 3.125859 0.000000 2.954011 4.004434 3.145943 2.520104 4.641621 1.403728 5.408060 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61.9208 -1003.6285 -915.0982 -424.8645 -22.8474 -2.3793 14.3166 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 0 234.18799999999987 AuxInfo=1/0/N:13,18,19,14,16,15,17,9,11,10,12,4,5,8,6,7,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,18.1/rA:36ON1CCCC3C3C2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s6;s7;s6;s7;s1;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.476588 0.000000 1.480424 2.681887 0.000000 2.406945 3.566829 1.558871 0.000000 2.491779 3.536792 1.574658 2.589722 0.000000 3.007246 3.756724 2.598318 1.520705 3.974101 0.000000 3.880830 3.887090 2.621149 3.137883 1.521195 4.530147 0.000000 2.436599 1.193054 1.489159 2.511680 2.510894 2.994447 3.110567 0.000000 3.127031 4.630734 3.374817 2.559002 4.801487 1.418854 5.641441 3.886469 0.000000 4.736535 5.076271 3.531646 3.471464 2.554149 4.881383 1.419489 4.248660 6.011708 0.000000 4.203175 3.785883 3.530110 2.549176 4.838278 1.418236 5.057440 3.404323 2.441055 5.376301 0.000000 4.731953 3.638177 3.423595 4.111713 2.559249 5.293693 1.419615 3.286787 6.494350 2.440174 5.535151 0.000000 1.470790 3.612862 2.511636 3.784822 3.124605 4.293441 4.556003 2.891140 4.308201 5.643072 5.338660 5.139776 0.000000 4.362906 5.378896 4.648580 3.857533 6.139788 2.459541 6.921882 4.875905 1.412510 7.295801 2.819852 7.659198 5.351671 0.000000 6.071084 5.867493 4.770166 4.598553 3.857313 5.864879 2.464071 5.235239 7.103280 1.412898 6.091073 2.823262 6.948344 8.299589 0.000000 5.190832 4.670911 4.763956 3.853027 6.169828 2.461910 6.455428 4.501431 2.823908 6.782638 1.413200 6.864632 6.213014 2.444374 7.452043 0.000000 6.065527 4.673806 4.688015 5.096821 3.859001 6.209317 2.461655 4.485531 7.513692 2.819206 6.227905 1.412627 6.544086 8.617972 2.443872 7.522823 0.000000 5.260688 5.400949 5.226965 4.367925 6.728922 2.847255 7.274257 5.138858 2.451343 7.631573 2.448690 7.824193 6.222785 1.414825 8.456083 1.413588 8.626876 0.000000 6.640670 5.699875 5.249015 5.305672 4.371406 6.465148 2.850221 5.336195 7.788818 2.448931 6.485589 2.451136 7.337511 8.913614 1.414156 7.800332 1.414194 8.923479 0.000000 2.528330 4.551561 2.134375 1.106696 2.780600 2.174048 3.470048 3.420224 2.749765 3.540470 3.384088 4.680916 3.974936 4.123755 4.764675 4.573782 5.662526 4.872120 5.702420 0.000000 3.356578 3.734788 2.164794 1.103611 2.728395 2.166354 2.688960 2.823686 3.437379 2.776348 2.660299 3.580226 4.634224 4.604772 3.699761 4.059103 4.333000 4.856603 4.387493 1.785518 0.000000 2.728858 3.554779 2.184065 3.526191 1.105715 4.771083 2.159705 2.727083 5.483969 3.374994 5.614569 2.730540 2.795017 6.774046 4.561814 6.881230 4.106237 7.389698 4.857559 3.750334 3.752540 0.000000 2.611176 4.530149 2.148900 2.784737 1.105949 4.224223 2.173016 3.421625 4.860634 2.675752 5.281975 3.441469 3.375283 6.261517 4.074259 6.595684 4.613085 7.015924 4.869979 2.517375 3.040576 1.783350 0.000000 2.711397 5.047891 3.352138 2.757313 4.632006 2.173778 5.677491 4.160423 1.095077 6.047711 3.431729 6.667504 3.870741 2.180107 7.262971 3.918922 7.784800 3.444597 8.051684 2.582752 3.779435 5.250580 4.489939 0.000000 4.605992 5.628870 3.623895 3.317003 2.754789 4.743802 2.179484 4.649910 5.714746 1.097312 5.429929 3.435756 5.651092 7.035444 2.175866 6.807519 3.916471 7.511210 3.440747 3.048641 2.786243 3.684600 2.444521 5.624379 0.000000 4.631182 3.597234 3.635308 2.748448 4.708834 2.178808 4.605712 3.338760 3.436215 4.876095 1.097122 4.904016 5.723188 3.916965 5.391902 2.176572 5.412785 3.440656 5.642970 3.690320 2.428858 5.500430 5.275706 4.338600 5.102980 0.000000 4.599301 3.056737 3.434367 4.430367 2.766910 5.471086 2.181387 2.949776 6.585633 3.436511 5.701147 1.096423 4.722719 7.688871 3.919658 6.946018 2.174418 7.850952 3.441156 5.097318 4.102830 2.569951 3.787918 6.756566 4.345561 5.143413 0.000000 2.139070 2.936442 2.789161 4.106021 3.573079 4.406147 4.819104 2.559411 4.515019 6.034322 5.211102 5.127152 1.107202 5.386872 7.236355 5.983462 6.496229 6.065002 7.437688 4.553939 4.871105 3.171512 4.097156 4.310701 6.207995 5.543254 4.531058 0.000000 2.149198 4.041645 2.866532 4.275526 2.882037 5.068819 4.293161 3.326001 5.229872 5.415439 6.113310 4.841094 1.107802 6.364228 6.705273 7.109559 6.249009 7.223192 7.063556 4.375610 4.981501 2.241573 3.078334 4.747426 5.466421 6.361447 4.409309 1.810367 0.000000 2.050273 4.545456 3.395612 4.436878 4.068060 4.749521 5.548725 3.862208 4.428181 6.539972 5.877450 6.216687 1.100810 5.344212 7.887686 6.597175 7.620036 6.369949 8.363249 4.462973 5.399878 3.784776 4.111093 3.812322 6.418125 6.417243 5.821478 1.802759 1.801040 0.000000 4.881532 6.236020 5.425010 4.733887 6.892446 3.449747 7.800690 5.725806 2.176356 8.181563 3.915930 8.591711 5.740537 1.096084 9.246239 3.438535 9.608532 2.179801 9.911908 4.840285 5.564805 7.464762 6.917424 2.509331 7.843979 5.013045 8.586425 5.831680 6.780254 5.522015 0.000000 6.836095 6.853382 5.596022 5.204260 4.730080 6.417219 3.453220 6.176766 7.613732 2.176921 6.629399 3.919012 7.811033 8.784396 1.095785 7.946914 3.438865 8.935489 2.180377 5.223348 4.281299 5.499608 4.763482 7.761863 2.501438 5.947319 5.015408 8.170060 7.586085 8.694733 9.712424 0.000000 6.153836 5.119392 5.597763 4.725342 6.937378 3.451312 7.050967 5.149114 3.919714 7.352152 2.177119 7.297515 7.115929 3.439453 7.855819 1.095820 7.800376 2.180010 8.069358 5.510855 4.747586 7.634392 7.446820 5.014712 7.475526 2.502414 7.372275 6.785352 7.986984 7.554533 4.346951 8.329249 0.000000 6.826992 4.956833 5.470459 5.971746 4.732842 6.967923 3.450310 5.017637 8.283263 3.914825 6.849212 2.174889 7.163226 9.311782 3.438454 8.061838 1.095635 9.218803 2.179849 6.627594 5.230728 4.819749 5.569904 8.613589 5.012085 5.978045 2.497360 6.976253 6.858937 8.259411 10.317169 4.347118 8.232844 0.000000 6.258760 6.269058 6.290090 5.463897 7.807303 3.943231 8.349238 6.119837 3.444891 8.706844 3.442849 8.850218 7.131816 2.182606 9.492694 2.181215 9.620823 1.095978 9.925564 5.947581 5.931336 8.437692 8.100892 4.351141 8.590172 4.346513 8.841704 6.914023 8.166912 7.200046 2.513647 9.952057 2.514227 10.165894 0.000000 7.719237 6.594879 6.310957 6.286182 5.467063 7.369466 3.945877 6.326609 8.722704 3.442922 7.261759 3.444409 8.418938 9.793503 2.181789 8.517678 2.181821 9.707437 1.095657 6.687265 5.310404 5.932449 5.944984 9.038391 4.346383 6.345217 4.345527 8.484021 8.143008 9.450862 10.814707 2.514943 8.681595 2.514225 10.673761 0.000000 0.6115527 0.2307151 0.2020596 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9944 LenP2D= 32408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.09D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.580662838760 -786.658955670438 -0.078292831677 -786.766713082613 -0.107757412175 -786.305162574245 0.461550508368 -786.824754066142 -0.519591491897 -786.869524081316 -0.044770015174 -786.870027782403 -0.000503701087 -786.870091304084 -0.000063521681 -786.870113114248 -0.000021810164 -786.869996826601 0.000116287647 -786.869997092453 -0.000000265851 -786.869996994237 0.000000098215 -786.869997191628 -0.000000197390 -786.869997211440 -0.000000019812 -786.869997212224 -0.000000000784 -786.869997212277 -0.000000000053 -786.869997212318 -0.000000000041 -786.869997212 17 7.836824379819e+02 -4.521366783505e+03 1.605168406437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.03523171e-01 -2.05923088e-01 9.37156123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 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 1 0.011268588 -0.000487621 0.011134375 0.010296647 -0.007255152 -0.088586581 -0.001376659 0.003363004 0.005925450 -0.010993324 0.014415082 0.005850986 -0.009177160 -0.009776926 0.006332814 -0.007819491 -0.000437777 0.003989124 0.001723251 -0.008712247 0.003561138 -0.009517096 0.009691130 0.082428402 0.002535260 -0.008528356 0.004727143 0.000316621 0.000569538 0.003679736 -0.002125030 0.002834769 -0.001204988 0.000516770 -0.002957562 -0.005637082 0.008002499 -0.004235709 0.006251311 0.007828442 -0.005110096 0.000429435 -0.003338269 0.007577843 0.008186542 0.000795674 0.009446546 -0.005533134 -0.002640128 0.001514105 -0.010837700 0.009016392 0.002611306 -0.003653741 -0.006182302 0.007785501 -0.002723533 -0.003546076 -0.005285615 -0.004616112 0.004146807 -0.003524237 -0.002026727 0.002297004 0.002636130 -0.002061274 0.003615580 0.004316631 -0.002843425 -0.000249762 0.000471720 0.001141804 0.001970108 -0.001655132 0.005159215 -0.005151841 0.002605743 -0.000083578 0.001040366 -0.003196113 -0.002400123 0.000823953 -0.004352249 -0.007786358 -0.007120103 -0.007145196 -0.000876177 -0.000628432 -0.007714349 -0.002017455 0.004292674 -0.002912198 0.000678669 -0.001663645 0.003020765 0.003227323 0.000742544 0.004351364 -0.002585377 -0.001414937 0.000486663 -0.003936829 0.005010461 0.001785751 -0.002106697 -0.003295388 0.003802946 -0.001186576 0.088586581 0.012781106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.882795154827 -786.882906939612 -0.000111784786 -786.882906444363 0.000000495249 -786.883038311785 -0.000131867422 -786.883035363516 0.000002948269 -786.883038904840 -0.000003541324 -786.883038899606 0.000000005234 -786.883038919322 -0.000000019716 -786.883038919693 -0.000000000371 -786.883038919792 -0.000000000098 -786.883038919782 0.000000000010 -786.883038920 11 7.827021217543e+02 -4.473806015344e+03 1.581994297952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85930 0.94522 0.93394 1.22474 0.95310 1.22157 0.41744 0.16436 0.42786 1.16044 0.82957 0.95199 0.76991 0.82407 0.81171 1.06960 0.22457 0.22033 0.15989 1.17456 0.81384 0.75187 0.47913 0.85640 0.82136 0.81468 -0.02840 -0.06746 0.01577 1.17424 0.81403 0.72107 0.73290 0.89404 0.87763 0.91269 0.12409 0.16042 0.21992 1.17426 0.81407 0.72033 0.72815 0.84527 0.90438 0.92747 0.07670 0.19117 0.26656 1.17440 0.81396 0.75384 0.40192 0.89378 0.84496 0.84245 -0.17963 -0.00565 -0.02433 1.17440 0.81399 0.75384 0.39552 0.82537 0.85471 0.90125 0.08172 -0.07218 -0.21040 1.17466 0.81363 0.78723 0.36825 0.77447 0.77819 0.95032 0.22645 0.23457 0.10977 1.17440 0.81402 0.75467 0.55116 0.91236 0.84517 0.85006 0.01128 0.21394 0.24851 1.17440 0.81404 0.75237 0.55233 0.83446 0.86509 0.91154 0.17831 0.10807 0.20832 1.17440 0.81402 0.75307 0.55827 0.93216 0.83853 0.83788 0.14807 0.18197 0.16456 1.17439 0.81402 0.75313 0.55990 0.82592 0.88228 0.90271 0.14071 0.18977 0.12349 1.17435 0.81430 0.74691 0.69011 0.96397 0.73717 0.93425 0.20157 0.08288 0.18309 1.17442 0.81414 0.75514 0.52052 0.92962 0.83646 0.83802 0.10164 0.13722 0.12467 1.17442 0.81414 0.75518 0.52562 0.82321 0.87426 0.90621 0.13470 0.16560 0.06723 1.17442 0.81415 0.75547 0.51980 0.91186 0.84488 0.84743 -0.03120 0.19398 0.19896 1.17442 0.81414 0.75579 0.52740 0.82613 0.86095 0.91649 0.16090 0.05617 0.14407 1.17442 0.81417 0.75528 0.53515 0.93225 0.83309 0.83596 0.11464 0.11935 0.12577 1.17442 0.81417 0.75543 0.53691 0.83381 0.87526 0.89256 0.19981 0.14591 0.00966 0.50876 0.26578 0.51098 0.23779 0.51238 0.25528 0.50978 0.25394 0.51496 0.23594 0.51642 0.24972 0.51577 0.25149 0.51454 0.24235 0.51015 0.24972 0.51418 0.27570 0.51264 0.24973 0.51639 0.26148 0.51592 0.25644 0.51621 0.25920 0.51573 0.25426 0.51612 0.25769 0.51563 0.25328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 H -0.279959 -0.022087 0.368272 -0.631045 -0.648351 0.484315 0.481776 -0.217551 -0.375561 -0.398918 -0.402932 -0.366338 -0.528604 -0.231853 -0.240561 -0.229761 -0.236460 -0.240081 -0.237956 0.225454 0.251230 0.232341 0.236282 0.249103 0.233862 0.232745 0.243110 0.240130 0.210123 0.237633 0.222123 0.227634 0.224590 0.230015 0.226190 0.231089 0.00000 -5.44410772e-01 -2.49083904e-01 9.14805632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3838 -0.6331 2.3252 2.7789 -105.0562 -100.6738 -116.2001 -3.6960 1.1135 -4.2439 2.2538 6.6362 -8.8900 -3.6960 1.1135 -4.2439 46.6960 -25.9420 25.1061 -8.7430 29.5810 -22.7831 -12.1708 19.4253 -5.8678 -17.4305 -5066.1720 -1488.0782 -875.1193 -56.7048 100.4606 -2.2878 21.3960 29.9039 14.1760 -1080.9963 -982.2783 -409.8193 -43.3022 -33.5437 12.2616 0 -786.8830389 5.856E-9 2.92E-5 1.675656,4.9338602,-6.6095163,-2.747909,0.8278389,-3.1552264 C01 [X(C17H17N1O1)] -0.5444108 -0.2490839 0.9148056 @ -0.000027639 0.000038271 -0.000095879 -0.000004556 0.000011602 0.000162396 0.000031649 0.000009033 -0.000000810 -0.000020977 -0.000030145 0.000001254 -0.000009592 -0.000048633 0.000080992 0.000008175 -0.000004584 0.000045754 0.000010039 -0.000002476 -0.000062701 0.000030382 -0.000030053 -0.000152868 -0.000000546 0.000015675 -0.000005081 -0.000018609 -0.000001503 0.000009877 0.000011415 0.000007848 -0.000009231 -0.000003749 0.000001515 0.000021432 -0.000011911 -0.000050660 -0.000036434 -0.000007551 0.000020515 -0.000021500 -0.000000317 -0.000003476 0.000007203 -0.000008689 0.000005193 -0.000004671 0.000003306 0.000004534 0.000019369 0.000009113 -0.000014364 0.000019360 0.000000200 -0.000005098 -0.000005244 0.000003021 0.000012938 -0.000009649 0.000010421 0.000014404 0.000004324 0.000003917 0.000007997 0.000012087 -0.000007506 0.000000094 -0.000014602 0.000003719 0.000006213 -0.000011338 -0.000004998 -0.000002757 -0.000004353 0.000002620 0.000005055 0.000008977 -0.000000005 0.000013552 -0.000002527 0.000003291 0.000010301 0.000022903 0.000012769 0.000013672 -0.000011984 -0.000009520 0.000006597 0.000003591 -0.000000973 0.000004020 -0.000000870 0.000002462 -0.000010543 0.000000524 -0.000002851 0.000000921 0.000012379 0.000000554 0.000002915 0.000005438 -0.000008041 0.000001086 0.000004828 0.000000977 -0.000009661 0.000007056 234.18799999999987 AuxInfo=1/0/N:13,18,19,14,16,15,17,9,11,10,12,4,5,8,6,7,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,18.1/rA:36ON1CCCC3C3C2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s6;s7;s6;s7;s1;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278185 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:13,18,19,14,16,15,17,9,11,10,12,4,5,8,6,7,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,18.1/rA:36ON1CCCC3C3C2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s6;s7;s6;s7;s1;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3409.inp" -scrdir="/scratch/" chk=000278185-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 000278185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000070 0.065332 0.027467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294842e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.2265470713 224 524 224 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:13,18,19,14,16,15,17,9,11,10,12,4,5,8,6,7,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,18.1/rA:36ON1CCCC3C3C2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s6;s7;s6;s7;s1;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.476588 0.000000 1.480425 2.681887 0.000000 2.406945 3.566829 1.558871 0.000000 2.491780 3.536793 1.574658 2.589722 0.000000 3.007247 3.756725 2.598318 1.520706 3.974101 0.000000 3.880830 3.887091 2.621148 3.137883 1.521195 4.530148 0.000000 2.436599 1.193054 1.489159 2.511680 2.510895 2.994447 3.110568 0.000000 3.127030 4.630733 3.374817 2.559002 4.801486 1.418853 5.641441 3.886469 0.000000 4.736536 5.076272 3.531646 3.471464 2.554149 4.881383 1.419490 4.248660 6.011708 0.000000 4.203175 3.785883 3.530109 2.549176 4.838278 1.418237 5.057439 3.404323 2.441056 5.376301 0.000000 4.731953 3.638177 3.423594 4.111712 2.559248 5.293693 1.419615 3.286787 6.494349 2.440174 5.535150 0.000000 1.470790 3.612862 2.511636 3.784822 3.124604 4.293441 4.556003 2.891140 4.308201 5.643073 5.338660 5.139776 0.000000 4.362906 5.378896 4.648579 3.857533 6.139788 2.459540 6.921882 4.875904 1.412510 7.295801 2.819852 7.659197 5.351671 0.000000 6.071085 5.867494 4.770166 4.598553 3.857314 5.864880 2.464071 5.235240 7.103280 1.412898 6.091073 2.823262 6.948344 8.299589 0.000000 5.190832 4.670911 4.763956 3.853027 6.169828 2.461910 6.455428 4.501431 2.823909 6.782638 1.413199 6.864631 6.213015 2.444374 7.452043 0.000000 6.065528 4.673807 4.688015 5.096821 3.859001 6.209318 2.461656 4.485532 7.513692 2.819205 6.227905 1.412628 6.544085 8.617972 2.443872 7.522823 0.000000 5.260688 5.400948 5.226965 4.367925 6.728922 2.847254 7.274256 5.138858 2.451343 7.631573 2.448691 7.824192 6.222785 1.414825 8.456084 1.413588 8.626876 0.000000 6.640670 5.699876 5.249014 5.305671 4.371406 6.465148 2.850221 5.336195 7.788817 2.448930 6.485588 2.451136 7.337511 8.913613 1.414156 7.800331 1.414194 8.923478 0.000000 2.528330 4.551561 2.134375 1.106695 2.780599 2.174048 3.470047 3.420224 2.749764 3.540471 3.384088 4.680915 3.974936 4.123754 4.764675 4.573782 5.662526 4.872120 5.702420 0.000000 3.356579 3.734788 2.164794 1.103612 2.728395 2.166355 2.688959 2.823686 3.437379 2.776348 2.660299 3.580225 4.634224 4.604772 3.699761 4.059103 4.333001 4.856604 4.387492 1.785518 0.000000 2.728858 3.554779 2.184065 3.526190 1.105714 4.771084 2.159704 2.727083 5.483969 3.374994 5.614568 2.730539 2.795017 6.774045 4.561815 6.881229 4.106236 7.389698 4.857558 3.750334 3.752539 0.000000 2.611176 4.530149 2.148900 2.784737 1.105948 4.224223 2.173015 3.421624 4.860634 2.675753 5.281975 3.441469 3.375283 6.261516 4.074260 6.595683 4.613085 7.015924 4.869979 2.517375 3.040576 1.783349 0.000000 2.711397 5.047891 3.352139 2.757314 4.632006 2.173778 5.677491 4.160423 1.095076 6.047712 3.431729 6.667504 3.870741 2.180107 7.262972 3.918923 7.784801 3.444596 8.051684 2.582753 3.779435 5.250580 4.489939 0.000000 4.605993 5.628871 3.623896 3.317003 2.754790 4.743802 2.179484 4.649911 5.714746 1.097312 5.429929 3.435756 5.651092 7.035444 2.175866 6.807519 3.916471 7.511210 3.440747 3.048642 2.786243 3.684600 2.444522 5.624380 0.000000 4.631182 3.597234 3.635308 2.748448 4.708833 2.178809 4.605712 3.338760 3.436215 4.876095 1.097122 4.904016 5.723188 3.916965 5.391902 2.176571 5.412786 3.440655 5.642970 3.690320 2.428858 5.500429 5.275705 4.338600 5.102980 0.000000 4.599302 3.056737 3.434367 4.430367 2.766911 5.471086 2.181388 2.949776 6.585632 3.436512 5.701147 1.096423 4.722719 7.688870 3.919658 6.946018 2.174418 7.850952 3.441155 5.097318 4.102829 2.569952 3.787918 6.756566 4.345561 5.143413 0.000000 2.139069 2.936441 2.789161 4.106020 3.573079 4.406147 4.819103 2.559410 4.515018 6.034322 5.211101 5.127151 1.107201 5.386871 7.236355 5.983462 6.496229 6.065002 7.437688 4.553938 4.871105 3.171512 4.097155 4.310701 6.207995 5.543253 4.531058 0.000000 2.149197 4.041645 2.866532 4.275526 2.882037 5.068819 4.293160 3.326001 5.229872 5.415439 6.113310 4.841093 1.107801 6.364228 6.705274 7.109559 6.249009 7.223191 7.063556 4.375610 4.981501 2.241573 3.078333 4.747426 5.466421 6.361446 4.409309 1.810367 0.000000 2.050272 4.545455 3.395612 4.436878 4.068059 4.749520 5.548724 3.862208 4.428181 6.539973 5.877450 6.216686 1.100809 5.344212 7.887686 6.597175 7.620036 6.369949 8.363248 4.462972 5.399878 3.784776 4.111092 3.812322 6.418125 6.417243 5.821478 1.802759 1.801039 0.000000 4.881532 6.236019 5.425010 4.733887 6.892447 3.449746 7.800690 5.725806 2.176357 8.181563 3.915930 8.591710 5.740537 1.096084 9.246239 3.438536 9.608532 2.179801 9.911908 4.840285 5.564805 7.464762 6.917423 2.509331 7.843979 5.013045 8.586426 5.831680 6.780254 5.522015 0.000000 6.836095 6.853382 5.596021 5.204260 4.730080 6.417219 3.453219 6.176766 7.613731 2.176920 6.629399 3.919012 7.811033 8.784395 1.095785 7.946914 3.438865 8.935489 2.180377 5.223347 4.281298 5.499607 4.763482 7.761863 2.501438 5.947318 5.015408 8.170059 7.586084 8.694732 9.712423 0.000000 6.153836 5.119392 5.597763 4.725342 6.937378 3.451312 7.050967 5.149114 3.919714 7.352152 2.177119 7.297514 7.115929 3.439453 7.855820 1.095820 7.800377 2.180010 8.069358 5.510855 4.747587 7.634392 7.446820 5.014712 7.475526 2.502414 7.372275 6.785352 7.986984 7.554532 4.346951 8.329249 0.000000 6.826992 4.956834 5.470459 5.971746 4.732843 6.967924 3.450311 5.017638 8.283263 3.914824 6.849212 2.174889 7.163226 9.311782 3.438454 8.061838 1.095635 9.218803 2.179849 6.627594 5.230728 4.819748 5.569904 8.613590 5.012085 5.978045 2.497360 6.976253 6.858938 8.259411 10.317169 4.347118 8.232844 0.000000 6.258760 6.269058 6.290090 5.463897 7.807304 3.943231 8.349239 6.119837 3.444892 8.706844 3.442849 8.850218 7.131816 2.182606 9.492695 2.181216 9.620823 1.095978 9.925564 5.947581 5.931337 8.437692 8.100892 4.351140 8.590173 4.346513 8.841705 6.914023 8.166912 7.200046 2.513646 9.952057 2.514227 10.165895 0.000000 7.719237 6.594880 6.310956 6.286182 5.467063 7.369466 3.945877 6.326610 8.722703 3.442922 7.261759 3.444409 8.418937 9.793502 2.181788 8.517677 2.181821 9.707436 1.095657 6.687265 5.310403 5.932449 5.944984 9.038391 4.346382 6.345217 4.345527 8.484021 8.143007 9.450862 10.814707 2.514943 8.681595 2.514225 10.673761 0.000000 C17H17NO 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 0 234.18799999999987 AuxInfo=1/0/N:13,18,19,14,16,15,17,9,11,10,12,4,5,8,6,7,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,18.1/rA:36ON1CCCC3C3C2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s2s3;s6;s7;s6;s7;s1;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s5;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6115527 0.2307151 0.2020596 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= 11026 NPrTT= 56395 LenC2= 9944 LenP2D= 32408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.09D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.612713600923 -786.672542886107 -0.059829285184 -786.751268527948 -0.078725641841 -786.444264628633 0.307003899315 -786.862188788293 -0.417924159659 -786.882063475498 -0.019874687205 -786.882935545392 -0.000872069894 -786.883008277700 -0.000072732309 -786.883019082046 -0.000010804346 -786.883090799693 -0.000071717647 -786.883090464405 0.000000335288 -786.883091023195 -0.000000558790 -786.883091142371 -0.000000119176 -786.883091179749 -0.000000037378 -786.883091180702 -0.000000000953 -786.883091180747 -0.000000000045 -786.883091180756 -0.000000000009 -786.883091181 17 7.827017920719e+02 -4.473805516279e+03 1.581994085955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238453. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.14D+02 6.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.49D+02 2.40D+00. 108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 9.34D-01 8.12D-02. 108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.71D-04 1.61D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.26D-08 3.94D-05. 5 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 7.14D-12 4.18D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.05D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.762 22.325 167.350 -4.876 -12.450 159.119 341.863 57.857 302.905 -19.158 -42.146 348.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2928.100S 2018-03-25T18:05:08.000+02:00 -18.78378 -14.02065 -10.00776 -9.94937 -9.94608 -9.92531 -9.92229 -9.91358 -9.91321 -9.91266 -9.91213 -9.91168 -9.91159 -9.91017 -9.90070 -9.90024 -9.90012 -9.89937 -9.89728 -0.95230 -0.84074 -0.78767 -0.77433 -0.74679 -0.70434 -0.68044 -0.67451 -0.66743 -0.63206 -0.61904 -0.59056 -0.55223 -0.54015 -0.53611 -0.52514 -0.48271 -0.46310 -0.45996 -0.43268 -0.42705 -0.41581 -0.40842 -0.40407 -0.39956 -0.39044 -0.37946 -0.37383 -0.36867 -0.36530 -0.35512 -0.34816 -0.33915 -0.32679 -0.31625 -0.31363 -0.30983 -0.30807 -0.29836 -0.29768 -0.29606 -0.29101 -0.27614 -0.23810 -0.23214 -0.22204 -0.21668 -0.21440 -0.04892 -0.04664 -0.03832 -0.03220 -0.02586 -0.01533 0.05262 0.06862 0.08145 0.08606 0.09315 0.09811 0.10785 0.12036 0.12353 0.12789 0.13159 0.13407 0.13612 0.14356 0.14430 0.14759 0.15193 0.15779 0.16172 0.16667 0.17213 0.18198 0.18407 0.19689 0.20112 0.20421 0.21728 0.21944 0.23050 0.23350 0.24636 0.25934 0.26397 0.27124 0.27468 0.28303 0.28560 0.29596 0.29746 0.30691 0.31584 0.32519 0.32729 0.33793 0.34608 0.34790 0.34988 0.35816 0.36090 0.36514 0.36606 0.36950 0.37428 0.37869 0.38791 0.39530 0.40020 0.40419 0.40754 0.41226 0.41363 0.41975 0.42761 0.43949 0.44763 0.45585 0.46608 0.47674 0.48358 0.49796 0.51432 0.52287 0.53156 0.55400 0.56820 0.57244 0.58471 0.59092 0.60603 0.61289 0.62358 0.62867 0.64304 0.65505 0.66458 0.67140 0.67462 0.68709 0.70544 0.71646 0.74707 0.75880 0.76202 0.80411 0.82277 0.82692 0.88410 0.89883 0.90902 0.91859 0.92186 0.93319 0.94275 0.96348 0.97417 0.99034 1.00059 1.02803 1.03176 1.03981 1.05577 1.06229 1.06949 1.08750 1.10415 1.12083 1.15292 1.16169 1.17440 1.19568 1.21030 1.23374 1.24916 1.29251 1.31607 1.33677 1.37773 1.41395 1.44493 1.49348 1.51090 1.75614 22.29324 22.35261 22.45905 22.53351 22.54009 22.54730 22.55345 22.56154 22.61253 22.63835 22.64626 22.66488 22.68049 22.68677 22.70542 22.77435 22.78613 31.50804 41.55165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 H -0.279892 -0.022078 0.368073 -0.631393 -0.648158 0.484599 0.481416 -0.217356 -0.375635 -0.398867 -0.403036 -0.366274 -0.528686 -0.231838 -0.240534 -0.229818 -0.236475 -0.240045 -0.237953 0.225532 0.251309 0.232348 0.236299 0.249102 0.233863 0.232741 0.243106 0.240133 0.210161 0.237653 0.222133 0.227638 0.224624 0.230034 0.226180 0.231093 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 O N C C C C C C C C C C C C C C C C C -0.279892 -0.022078 0.368073 -0.154552 -0.179510 0.484599 0.481416 -0.217356 -0.126533 -0.165004 -0.170295 -0.123168 0.159261 -0.009705 -0.012895 -0.005194 -0.006441 -0.013865 -0.006860 0.00000 -5.38929486e-01 3.75336335e-01 -8.74043163e-01 2.12762053e+02 2.23245747e+01 1.67349898e+02 -4.87550132e+00 -1.24498030e+01 1.59119292e+02 -2.5407 -0.0008 -0.0007 0.0006 7.0723 10.6097 23.0662 25.2100 44.4546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9803 25.1083 44.3748 50.3670 76.2490 82.0466 92.6858 142.3967 145.4329 180.2685 194.4869 229.0321 245.1171 308.3578 323.2038 344.3590 360.5068 403.5594 404.7114 421.0452 471.5732 482.6061 548.1511 560.0133 614.6146 617.7475 618.2271 638.5712 665.2826 703.1547 705.4245 758.6939 766.4526 794.1071 818.9705 838.6779 852.3624 853.7799 902.5331 920.0418 924.3926 971.6371 975.0082 976.3174 990.4717 990.7156 994.0106 996.2688 1014.2976 1027.9573 1028.2618 1044.2420 1063.2082 1087.1581 1097.5833 1113.9688 1158.8160 1171.9837 1173.6483 1189.7895 1191.7080 1196.1756 1219.4426 1220.6512 1262.7919 1307.8499 1320.8087 1331.9565 1333.5135 1382.6975 1384.6938 1433.2144 1441.2864 1441.8512 1459.6575 1462.7085 1467.5423 1476.0509 1485.0120 1485.1571 1592.4436 1594.3783 1613.7506 1615.5099 2178.2108 2957.8963 3002.2121 3005.8715 3045.8830 3064.3856 3074.5486 3112.8929 3117.1136 3118.0569 3124.8926 3126.3592 3137.1388 3139.0105 3148.3660 3151.9762 3164.4208 3165.4402 3.8766 4.5621 4.3230 4.5764 2.9637 5.7865 2.7358 5.2194 4.6905 1.6088 4.8019 3.3526 4.4403 4.7204 4.6390 2.6244 2.2669 2.8082 2.8148 3.0027 3.5771 3.8811 5.1812 6.3030 5.7220 6.3048 6.2204 4.3144 4.1812 1.6875 1.7513 1.9631 2.0127 3.5056 3.8959 2.9701 1.2474 1.2481 1.9748 1.4446 1.4949 2.5596 1.4324 1.4262 5.7539 3.8948 1.5087 1.3371 5.5539 2.2387 2.2265 2.7992 3.2255 1.6320 1.5844 1.2712 1.3771 1.0541 1.0552 1.1270 1.1367 1.2059 2.4253 2.5058 1.7090 1.3960 1.4511 1.2657 1.2648 7.5668 7.3199 1.1518 2.1282 2.0562 1.1150 1.0779 1.0830 1.0691 2.2959 2.2196 5.9857 6.0405 6.0986 6.1349 12.6569 1.0325 1.0592 1.0607 1.1033 1.1029 1.1005 1.0996 1.0873 1.0861 1.0872 1.0864 1.0916 1.0925 1.0961 1.0958 1.1011 1.1015 0.0012 0.0017 0.0050 0.0068 0.0102 0.0230 0.0138 0.0624 0.0585 0.0308 0.1070 0.1036 0.1572 0.2644 0.2855 0.1834 0.1736 0.2695 0.2716 0.3136 0.4687 0.5326 0.9172 1.1646 1.2735 1.4176 1.4008 1.0365 1.0903 0.4916 0.5135 0.6658 0.6966 1.3025 1.5395 1.2308 0.5340 0.5360 0.9478 0.7205 0.7526 1.4237 0.8023 0.8010 3.3258 2.2523 0.8783 0.7820 3.3665 1.3938 1.3870 1.7984 2.1482 1.1365 1.1246 0.9294 1.0895 0.8531 0.8564 0.9400 0.9512 1.0166 2.1249 2.1998 1.6057 1.4069 1.4915 1.3230 1.3251 8.5235 8.2691 1.3939 2.6047 2.5185 1.3996 1.3588 1.3743 1.3724 2.9831 2.8845 8.9433 9.0470 9.3574 9.4337 35.3817 5.3225 5.6246 5.6464 6.0310 6.1021 6.1292 6.2778 6.2243 6.2214 6.2553 6.2562 6.3294 6.3422 6.4013 6.4142 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