Gaussian 09 GINC-KIMIK2030 CBGUSER 000078186 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.25099999999975 0 1 AuxInfo=1/0/N:27,26,19,21,25,24,23,22,15,20,18,11,10,17,13,6,5,9,14,12,8,7,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:42OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;;s7s9;s5;s2s9s11;;s4s13;s6;s3s4s9;s13;s8;s15;s14;s18s19;s13;s17;s17;s20s23;s22;s24s26;s10;s11;s15;s18;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22608.inp" -scrdir="/scratch/" chk=000078186.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078186 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 11 11 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 7 8 12 42 16 14 16 32 6 7 11 8 15 10 18 10 12 16 28 12 29 14 17 22 20 19 30 23 24 21 31 21 33 25 34 35 26 36 25 37 27 38 39 27 40 41 1.362 1.3621 1.3655 0.9707 1.2403 1.4166 1.4005 1.0155 1.4257 1.3915 1.4071 1.3916 1.407 1.3939 1.3939 1.3977 1.3966 1.4572 1.0844 1.4014 1.0862 1.3959 1.4152 1.4045 1.3877 1.4016 1.086 1.4044 1.4044 1.3979 1.0836 1.3967 1.087 1.3917 1.0846 1.0872 1.3951 1.0858 1.3952 1.0881 1.3951 1.0881 1.0863 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 12 14 14 16 6 6 7 5 5 8 1 1 5 1 1 6 10 10 12 7 7 9 5 5 12 2 2 9 14 14 17 4 4 13 6 6 19 3 3 4 13 13 23 8 8 21 15 15 21 14 14 25 18 18 19 13 13 26 17 17 25 17 17 27 20 20 23 22 22 27 24 24 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 8 42 16 32 32 7 11 11 8 15 15 5 10 10 6 18 18 12 16 16 9 28 28 12 29 29 9 11 11 17 22 22 13 20 20 19 30 30 4 9 9 23 24 24 21 31 31 21 33 33 25 34 34 19 35 35 26 36 36 25 37 37 27 38 38 23 39 39 27 40 40 26 41 41 107.1698 110.5731 128.4014 116.0178 114.9597 105.9911 135.6292 118.3797 105.9855 135.6369 118.3776 110.4282 125.4598 124.112 110.4254 125.4576 124.117 121.2111 118.3675 120.4214 116.4781 121.3105 122.2114 118.793 120.6927 120.5143 120.4844 118.4895 121.0261 118.6915 122.0302 119.2782 121.2212 116.9179 121.8608 118.8028 121.0857 120.1115 125.262 118.9469 115.7802 119.281 119.2748 121.4442 116.4721 121.8971 121.6307 121.0131 119.415 119.572 119.4446 123.0513 117.4493 121.2174 119.3445 119.4381 120.6724 122.764 116.5594 120.6862 120.5342 118.7794 120.6841 120.5349 118.781 120.0358 120.0497 119.9117 120.0487 119.9824 119.9686 120.0417 119.9525 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 7 7 42 42 16 16 32 32 14 14 32 32 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 8 8 1 1 5 5 1 1 6 6 12 12 16 16 10 10 16 16 10 10 12 12 5 5 29 29 17 17 22 22 14 14 22 22 14 14 17 17 4 4 13 13 6 6 30 30 13 13 24 24 13 13 23 23 8 8 31 31 15 15 33 33 14 14 34 34 13 13 36 36 17 17 37 37 17 17 38 38 22 22 40 40 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 7 7 8 8 12 12 14 14 14 14 16 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 18 18 18 18 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 22 22 22 22 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 5 10 6 18 9 11 13 20 13 20 3 9 3 9 8 15 8 15 1 10 1 10 12 29 12 29 1 18 1 18 19 30 19 30 9 28 9 28 21 31 21 31 7 28 7 28 2 11 2 11 3 4 3 4 2 9 2 9 4 20 4 20 23 24 23 24 26 36 26 36 25 34 25 34 21 33 21 33 25 37 25 37 27 38 27 38 19 35 19 35 18 35 18 35 23 39 23 39 27 40 27 40 20 39 20 39 26 41 26 41 24 41 24 41 -0.0205 179.9658 0.0177 -179.9809 -0.8093 179.257 149.9487 -30.001 -20.4803 159.57 0.0017 -178.7783 170.5154 -8.2646 -0.0042 179.9742 -179.9863 -0.0079 0.0153 -179.9712 -179.9989 0.0146 179.9517 -0.0346 -0.0287 179.9849 -0.0083 179.9904 -179.9911 0.0076 -179.9802 0.016 -0.0038 179.9924 -179.971 0.0179 0.0135 -179.9976 179.9794 0.0045 -0.019 -179.9939 -0.0274 179.9838 -179.994 0.0172 -179.9184 0.0136 0.0475 179.9795 91.1434 -89.9949 -88.8234 90.0382 179.9488 0.0155 -0.0648 -179.9981 -179.9689 -0.0218 0.048 179.9951 -0.0022 -179.9862 179.9814 -0.0026 -179.9983 -0.7651 0.0187 179.2519 179.9814 -2.7792 0.0321 177.2715 0.0127 179.9992 -179.9836 0.0029 0.0155 -179.8567 179.9992 0.127 -0.0178 -179.9909 179.9985 0.0254 0.0274 -179.99 -179.9977 -0.0151 -0.0253 179.9921 179.9883 0.0057 -0.018 179.3762 -177.4108 1.9835 -0.0144 179.8123 -179.2936 0.5331 -0.0055 -179.4006 179.869 0.4739 0.0224 -179.9402 179.996 0.0334 -0.0062 179.9564 -179.8329 0.1297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 18528 NPrTT= 96753 LenC2= 14447 LenP2D= 45094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.91D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.01232 0.01250 0.01557 0.01772 0.01822 0.01932 0.01953 0.01997 0.02002 0.02007 0.02026 0.02031 0.02036 0.02038 0.02041 0.02069 0.02089 0.02090 0.02094 0.02095 0.02099 0.02109 0.02125 0.02126 0.02141 0.02146 0.02163 0.02165 0.02169 0.02171 0.02174 0.02179 0.02191 0.02193 0.02240 0.02338 0.03271 0.08732 0.14398 0.15750 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16016 0.16032 0.16074 0.16232 0.21462 0.21961 0.22000 0.22086 0.22259 0.22595 0.23049 0.23193 0.23650 0.24024 0.24252 0.24496 0.24722 0.24762 0.24972 0.25087 0.25206 0.27262 0.31531 0.33744 0.35016 0.35036 0.35131 0.35169 0.35208 0.35251 0.35261 0.35271 0.35276 0.35307 0.35435 0.35500 0.35620 0.36794 0.38008 0.38734 0.39850 0.40444 0.41250 0.41540 0.41649 0.42114 0.42433 0.43545 0.43960 0.44226 0.44761 0.45136 0.45223 0.45448 0.45727 0.45818 0.45830 0.45891 0.46313 0.46372 0.46613 0.46882 0.47438 0.48546 0.50535 0.51451 0.52381 0.58203 0.60907 0.86859 0.97779 RFO step: Lambda=-1.10696966D-06. 1 2 0.00109958 0.00000074 0.00000049 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.68974 2.68241 2.60286 1.95839 2.44949 2.68956 2.61448 1.92521 2.76082 2.70391 2.65255 2.69668 2.67215 2.62382 2.64593 2.69863 2.74370 2.80983 2.06909 2.68033 2.06535 2.74709 2.73993 2.71361 2.65497 2.66823 2.06908 2.70817 2.71067 2.67410 2.06576 2.68877 2.06911 2.69314 2.06008 2.06978 2.64097 2.07397 2.63444 2.07066 2.63597 2.07188 2.06937 2.69940 2.06960 2.06924 1.83105 1.86501 2.25910 2.00667 2.01742 1.84871 2.35765 2.07679 1.85527 2.35127 2.07665 1.94432 2.18306 2.15580 1.94543 2.18016 2.15760 2.07829 2.15207 2.05283 2.06177 2.07060 2.15067 2.08006 2.14476 2.05836 2.12529 2.04435 2.11354 2.06375 2.16213 2.05730 2.04598 2.13694 2.10022 2.06845 2.10977 2.10496 2.12184 2.09973 2.06158 2.09317 2.08283 2.10718 2.03215 2.12077 2.13027 2.11303 2.08860 2.08155 2.09836 2.07844 2.10638 2.11849 2.08038 2.08432 2.12084 2.12071 2.04153 2.09664 2.07668 2.10986 2.11694 2.06499 2.10125 2.11407 2.06930 2.09981 2.10073 2.09207 2.09038 2.08766 2.10408 2.09143 -0.00206 -3.14059 0.00141 -3.14064 0.02169 -3.11897 3.09043 -0.06073 -0.05132 3.08071 -0.03635 3.11488 3.10540 -0.02656 -0.00097 -3.14126 3.13185 -0.00845 0.00192 3.14051 -3.13259 0.00600 -3.13431 0.00170 -0.00237 3.13365 -0.00028 -3.14142 3.14026 -0.00088 3.14084 -0.00071 0.00068 -3.14087 3.14038 0.01645 0.00220 -3.12173 -3.14045 0.00053 0.00063 -3.14157 -0.01350 3.10956 3.12905 -0.03107 -3.12333 0.01730 0.01736 -3.12520 3.07850 -0.07260 -0.06214 3.06994 3.13154 -0.00913 -0.00475 3.13777 3.11280 -0.01944 -0.03104 3.11991 0.01269 -3.13232 -3.12679 0.01138 3.13348 -0.02348 -0.01035 3.11587 -3.11944 0.02319 0.01230 -3.12826 -0.00029 3.14130 3.14126 -0.00033 0.00120 3.13973 -3.13692 0.00160 -0.00415 3.13948 3.13399 -0.00556 -0.00021 3.14106 -3.14119 0.00007 0.00005 -3.14121 -3.14154 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0.00006 -0.00006 -0.00003 -0.00006 -0.00002 0.00009 0.00006 0.00004 0.00000 -0.00001 0.00016 -0.00012 -0.00081 0.00000 0.00005 0.00035 0.00004 -0.00001 0.00009 0.00018 0.00010 0.00010 0.00003 0.00006 0.00020 -0.00011 0.00029 -0.00007 -0.00033 0.00001 -0.00019 0.00026 0.00016 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00011 0.00003 0.00004 -0.00003 0.00001 0.00007 -0.00004 0.00015 0.00000 0.00009 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00059 -0.00006 0.00016 -0.00010 0.00005 -0.00022 0.00017 -0.00002 0.00009 -0.00007 0.00000 0.00006 -0.00005 -0.00001 -0.00008 0.00009 0.00008 0.00006 -0.00014 -0.00017 0.00041 -0.00024 -0.00023 -0.00033 0.00056 -0.00050 0.00029 0.00021 0.00007 -0.00006 0.00000 0.00011 -0.00017 0.00006 -0.00003 0.00001 0.00002 -0.00006 0.00069 -0.00062 -0.00010 -0.00006 0.00016 -0.00005 0.00001 0.00004 0.00007 -0.00006 -0.00001 -0.00008 0.00040 -0.00032 -0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00015 -0.00015 0.00002 0.00023 -0.00025 0.00004 0.00015 -0.00019 -0.00002 -0.00008 0.00011 0.00007 -0.00024 0.00016 0.00002 0.00034 -0.00004 0.00000 0.00083 0.00041 0.00064 0.00075 0.00132 0.00142 0.00009 -0.00061 -0.00058 -0.00129 -0.00002 -0.00020 0.00011 -0.00006 0.00000 -0.00031 -0.00011 -0.00042 -0.00027 0.00008 -0.00012 0.00023 0.00004 0.00000 0.00018 0.00014 0.00006 -0.00002 -0.00013 -0.00021 -0.00008 -0.00060 0.00027 -0.00025 -0.00010 -0.00006 -0.00005 -0.00002 0.00039 0.00094 0.00012 0.00067 -0.00135 -0.00092 -0.00109 -0.00066 0.00012 0.00081 -0.00015 0.00054 0.00119 0.00078 0.00085 0.00044 0.00017 0.00007 0.00020 0.00011 -0.00013 0.00001 -0.00016 -0.00002 0.00000 -0.00006 0.00004 -0.00002 -0.00009 0.00012 0.00002 0.00023 0.00004 0.00009 0.00012 0.00017 0.00010 0.00005 -0.00004 -0.00009 0.00003 0.00000 0.00017 0.00014 -0.00004 -0.00001 -0.00008 -0.00005 0.00005 0.00002 -0.00001 -0.00004 -0.00005 0.00003 -0.00026 -0.00019 -0.00005 -0.00002 0.00000 0.00004 -0.00001 -0.00009 0.00004 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 0.00006 0.00006 0.00002 0.00003 2.68973 2.68257 2.60274 1.95758 2.44948 2.68961 2.61483 1.92525 2.76081 2.70400 2.65273 2.69678 2.67225 2.62385 2.64599 2.69883 2.74359 2.81012 2.06902 2.68000 2.06536 2.74690 2.74019 2.71377 2.65503 2.66821 2.06907 2.70815 2.71065 2.67409 2.06577 2.68889 2.06915 2.69318 2.06006 2.06979 2.64104 2.07393 2.63459 2.07066 2.63607 2.07188 2.06939 2.69936 2.06963 2.06928 1.83104 1.86442 2.25903 2.00683 2.01732 1.84876 2.35743 2.07696 1.85525 2.35136 2.07658 1.94431 2.18311 2.15575 1.94542 2.18008 2.15769 2.07836 2.15213 2.05269 2.06160 2.07101 2.15043 2.07983 2.14442 2.05892 2.12479 2.04464 2.11375 2.06382 2.16206 2.05730 2.04609 2.13677 2.10029 2.06843 2.10978 2.10498 2.12177 2.10042 2.06096 2.09307 2.08277 2.10734 2.03210 2.12078 2.13031 2.11310 2.08854 2.08154 2.09828 2.07884 2.10606 2.11848 2.08042 2.08429 2.12083 2.12074 2.04152 2.09665 2.07683 2.10970 2.11696 2.06522 2.10100 2.11411 2.06945 2.09961 2.10070 2.09198 2.09049 2.08773 2.10384 2.09160 -0.00204 -3.14026 0.00137 -3.14064 0.02251 -3.11856 3.09107 -0.05999 -0.05001 3.08212 -0.03626 3.11427 3.10482 -0.02784 -0.00099 -3.14146 3.13196 -0.00851 0.00192 3.14020 -3.13270 0.00559 -3.13458 0.00179 -0.00249 3.13388 -0.00024 -3.14142 3.14044 -0.00074 3.14091 -0.00072 0.00055 -3.14108 3.14030 0.01585 0.00247 -3.12198 -3.14055 0.00047 0.00058 -3.14159 -0.01311 3.11051 3.12917 -0.03040 -3.12468 0.01637 0.01627 -3.12587 3.07862 -0.07179 -0.06229 3.07048 3.13273 -0.00835 -0.00390 3.13821 3.11297 -0.01937 -0.03083 3.12002 0.01257 -3.13231 -3.12695 0.01136 3.13348 -0.02354 -0.01031 3.11585 -3.11953 0.02331 0.01231 -3.12803 -0.00025 3.14140 3.14137 -0.00016 0.00130 3.13978 -3.13696 0.00151 -0.00412 3.13948 3.13416 -0.00543 -0.00025 3.14105 -3.14127 0.00003 0.00010 -3.14119 -3.14155 0.00034 0.00208 3.14013 -3.14078 -0.00273 0.00177 3.13884 -3.12506 0.01201 -0.00891 3.13628 3.13586 -0.00213 -0.00461 -3.14136 3.13493 -0.00182 0.00588 -3.14052 -3.13120 0.00559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000056 0.004471 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.879563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 11 11 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 7 8 12 42 16 14 16 32 6 7 11 8 15 10 18 10 12 16 28 12 29 14 17 22 20 19 30 23 24 21 31 21 33 25 34 35 26 36 25 37 27 38 39 27 40 41 1.4233 1.4195 1.3774 1.0363 1.2962 1.4233 1.3835 1.0188 1.461 1.4308 1.4037 1.427 1.414 1.3885 1.4002 1.4281 1.4519 1.4869 1.0949 1.4184 1.0929 1.4537 1.4499 1.436 1.4049 1.412 1.0949 1.4331 1.4344 1.4151 1.0932 1.4228 1.0949 1.4251 1.0901 1.0953 1.3975 1.0975 1.3941 1.0957 1.3949 1.0964 1.0951 1.4285 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 12 14 14 16 6 6 7 5 5 8 1 1 5 1 1 6 10 10 12 7 7 9 5 5 12 2 2 9 14 14 17 4 4 13 6 6 19 3 3 4 13 13 23 8 8 21 15 15 21 14 14 25 18 18 19 13 13 26 17 17 25 17 17 27 20 20 23 22 22 27 24 24 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 8 42 16 32 32 7 11 11 8 15 15 5 10 10 6 18 18 12 16 16 9 28 28 12 29 29 9 11 11 17 22 22 13 20 20 19 30 30 4 9 9 23 24 24 21 31 31 21 33 33 25 34 34 19 35 35 26 36 36 25 37 37 27 38 38 23 39 39 27 40 40 26 41 41 104.9112 106.8572 129.4367 114.9735 115.5898 105.9234 135.0834 118.9915 106.299 134.7176 118.9833 111.4013 125.0799 123.5185 111.4649 124.914 123.6211 119.077 123.3045 117.6185 118.1308 118.6366 123.2244 119.1785 122.8854 117.9353 121.7703 117.1328 121.0969 118.2442 123.8808 117.8749 117.2259 122.4379 120.3339 118.5136 120.8811 120.6053 121.5722 120.3054 118.1201 119.9297 119.3376 120.7324 116.4335 121.5112 122.0552 121.0677 119.6681 119.2642 120.2272 119.0859 120.6869 121.3807 119.1967 119.4226 121.5153 121.5079 116.9713 120.1287 118.9853 120.8859 121.2918 118.3153 120.3928 121.1274 118.5622 120.3101 120.3628 119.8667 119.77 119.614 120.5551 119.8304 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 8 8 7 7 42 42 16 16 32 32 14 14 32 32 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 8 8 1 1 5 5 1 1 6 6 12 12 16 16 10 10 16 16 10 10 12 12 5 5 29 29 17 17 22 22 14 14 22 22 14 14 17 17 4 4 13 13 6 6 30 30 13 13 24 24 13 13 23 23 8 8 31 31 15 15 33 33 14 14 34 34 13 13 36 36 17 17 37 37 17 17 38 38 22 22 40 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 7 7 8 8 12 12 14 14 14 14 16 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 18 18 18 18 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 22 22 22 22 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 5 10 6 18 9 11 13 20 13 20 3 9 3 9 8 15 8 15 1 10 1 10 12 29 12 29 1 18 1 18 19 30 19 30 9 28 9 28 21 31 21 31 7 28 7 28 2 11 2 11 3 4 3 4 2 9 2 9 4 20 4 20 23 24 23 24 26 36 26 36 25 34 25 34 21 33 21 33 25 37 25 37 27 38 27 38 19 35 19 35 18 35 18 35 23 39 23 39 27 40 27 40 20 39 20 39 26 41 26 41 24 41 24 -0.118 -179.9428 0.0808 -179.9454 1.2426 -178.7039 177.0683 -3.4797 -2.9406 176.5114 -2.0826 178.4695 177.9263 -1.5215 -0.0557 -179.9812 179.4416 -0.484 0.11 179.938 -179.4842 0.3438 -179.583 0.0975 -0.1357 179.5448 -0.0159 -179.9901 179.9236 -0.0506 179.9571 -0.0404 0.0388 -179.9587 179.9306 0.9423 0.1263 -178.862 -179.9346 0.0306 0.0361 -179.9986 -0.7736 178.1649 179.2815 -1.78 -178.9535 0.991 0.9945 -179.061 176.3851 -4.1597 -3.5605 175.8946 179.4241 -0.5228 -0.2722 179.7809 178.3506 -1.1136 -1.7782 178.7577 0.7273 -179.4687 -179.1518 0.6522 179.5353 -1.3454 -0.5931 178.5263 -178.7308 1.3287 0.7046 -179.2359 -0.0168 179.9834 179.9807 -0.0191 0.0688 179.8931 -179.7325 0.0919 -0.2379 179.8788 179.5645 -0.3188 -0.0119 179.9692 -179.977 0.0042 0.0031 -179.978 -179.997 0.0218 0.1218 179.9145 -179.9387 -0.1459 0.1046 179.8433 -179.053 0.6857 -0.5098 179.701 179.6693 -0.1199 -0.2619 -179.9839 179.6189 -0.103 0.3336 -179.9424 -179.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:27,26,19,21,25,24,23,22,15,20,18,11,10,17,13,6,5,9,14,12,8,7,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:42OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;;s7s9;s5;s2s9s11;;s4s13;s6;s3s4s9;s13;s8;s15;s14;s18s19;s13;s17;s17;s20s23;s22;s24s26;s10;s11;s15;s18;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.460986 0.000000 5.552429 3.351174 0.000000 5.588235 3.434434 2.346360 0.000000 2.261490 3.657322 4.976456 5.026462 0.000000 2.261577 4.986947 6.333869 6.373510 1.425658 0.000000 1.362039 4.108907 4.422921 4.471717 1.391469 2.249821 0.000000 1.362104 5.878539 6.570356 6.603748 2.249808 1.391556 2.192219 0.000000 3.667817 2.397914 2.326245 2.420775 2.799217 4.187698 2.373612 4.533360 0.000000 2.449698 3.680163 3.186089 3.249314 2.460632 3.599667 1.393922 3.543612 1.397734 0.000000 3.570961 2.377792 4.468208 4.528703 1.407106 2.623055 2.403623 3.648716 2.435591 2.843251 0.000000 4.096921 1.365464 3.196635 3.276487 2.417303 3.816851 2.743464 4.576370 1.396635 2.434625 1.401389 0.000000 7.880436 5.136372 4.297462 2.450481 7.282054 8.599044 6.816905 8.867450 4.821927 5.650778 6.648154 5.408677 0.000000 6.914142 4.505806 2.998046 1.416551 6.442269 7.788535 5.851350 7.981103 3.789390 4.577250 5.897443 4.597064 1.395851 0.000000 3.570895 5.776348 7.548561 7.585044 2.622987 1.406954 3.648587 2.403541 5.414942 4.972544 3.437363 4.795869 9.727505 8.998362 0.000000 4.896984 2.828344 1.240299 1.400505 4.256444 5.639851 3.708552 5.899580 1.457229 2.452074 3.768391 2.476932 3.736018 2.536273 6.870866 0.000000 9.187038 6.390352 5.253353 3.729599 8.667358 9.992171 8.153794 10.222372 6.128062 6.933002 8.024081 6.748358 1.415200 2.418255 11.134920 4.919691 0.000000 2.449710 7.251110 7.892342 7.918985 3.599662 2.460746 3.543569 1.393899 5.907594 4.841691 4.972683 5.963147 10.147116 9.274481 2.843308 7.246160 11.490073 0.000000 4.097118 7.155905 8.724980 8.755558 3.817014 2.417441 4.576498 2.743601 6.602820 5.963288 4.796087 6.120180 10.910716 10.167579 1.401558 8.056530 12.315247 2.434847 0.000000 7.417328 5.307442 2.906117 2.390018 7.159010 8.502298 6.427693 8.582786 4.394195 5.057748 6.693039 5.359680 2.432915 1.387703 9.773343 2.979784 2.808493 9.850182 10.910487 0.000000 3.667899 7.785269 8.870622 8.897017 4.187719 2.799272 4.533362 2.373616 6.804666 5.907636 5.415070 6.602700 11.094270 10.286107 2.435624 8.213899 12.471847 1.397853 1.396684 10.941711 0.000000 7.801104 4.944358 5.003998 2.875065 7.015059 8.260397 6.734578 8.637526 4.926720 5.769191 6.332615 5.253739 1.404460 2.449569 9.271808 4.183683 2.432974 9.894029 10.453244 3.724109 10.727306 0.000000 9.567340 6.975920 5.188112 4.187840 9.210317 10.556616 8.572571 10.696269 6.513169 7.252811 8.623932 7.285795 2.432935 2.772210 11.770044 5.152466 1.404374 11.957501 12.935524 2.413946 13.017024 3.712212 0.000000 10.237273 7.275260 6.559708 4.882939 9.630697 10.921165 9.208354 11.206081 7.242629 8.067153 8.937760 7.726270 2.432849 3.699227 11.992776 6.139405 1.404363 12.456027 13.173980 4.212787 13.380894 2.788785 2.449942 0.000000 8.771935 6.510366 4.174318 3.672421 8.542834 9.887334 7.810087 9.954897 5.777072 6.438060 8.040560 6.689060 2.808768 2.400261 11.153175 4.353800 2.432839 11.207190 12.293040 1.391688 12.314459 4.213156 1.395194 3.723847 0.000000 9.020221 6.053231 6.359746 4.270079 8.184145 9.372159 7.985304 9.789684 6.263901 7.096211 7.466051 6.469799 2.432703 3.720169 10.297001 5.568795 2.808479 11.008839 11.463052 4.865559 11.781122 1.395143 4.212782 2.413979 5.060701 0.000000 10.163465 7.131356 7.030261 5.099786 9.418562 10.644656 9.134996 11.012508 7.300810 8.137844 8.694568 7.607566 2.808513 4.204128 11.614834 6.409940 2.432688 12.238132 12.786062 5.060596 13.066063 2.414136 3.723705 1.395059 4.865472 1.391777 0.000000 2.753720 4.572844 3.285196 3.338801 3.437459 4.407329 2.165669 4.048323 2.178438 1.084436 3.927540 3.427534 5.631921 4.484726 5.811047 2.692966 6.808719 5.197429 6.664056 4.765093 6.407717 5.927074 6.988241 7.998712 6.091255 7.264998 8.196234 0.000000 4.433542 2.617628 5.283128 5.339375 2.172597 2.981320 3.396775 4.236495 3.419334 3.929435 1.086230 2.165554 7.282699 6.650761 3.351126 4.641021 8.645560 5.440356 4.752333 7.503133 5.620304 6.846246 9.316824 9.468264 8.811692 7.870629 9.126620 5.013757 0.000000 4.437336 5.523182 7.714144 7.753068 2.987662 2.176410 4.242017 3.399021 5.627282 5.446499 3.358523 4.759571 9.801318 9.146110 1.086005 7.051001 11.207039 3.929190 2.161250 9.979103 3.416451 9.273931 11.897393 12.008355 11.341292 10.239616 11.571201 6.388658 2.931087 0.000000 2.763130 8.002903 8.271526 8.293893 4.413236 3.440808 4.056848 2.171022 6.416574 5.207081 5.816923 6.671241 10.498069 9.592512 3.926871 7.657918 11.795058 1.083596 3.423189 10.082744 2.171849 10.320873 12.194248 12.786625 11.405916 11.447598 12.628677 5.346974 6.387147 5.012778 0.000000 5.343625 3.390225 3.192195 1.015540 4.701263 5.985538 4.252585 6.260127 2.498771 3.228769 4.230631 3.147178 2.627124 2.073643 7.140604 2.047701 4.021653 7.552315 8.296159 3.268286 8.470819 2.540599 4.744434 4.972461 4.449728 3.883478 4.919346 3.455357 4.996294 7.294386 7.966203 0.000000 5.183537 7.879130 9.666264 9.695778 4.748146 3.403014 5.615383 3.830551 7.547355 6.991507 5.574765 6.946131 11.804111 11.107143 2.154611 9.004585 13.215460 3.412644 1.086984 11.886156 2.151917 11.282224 13.877539 14.031124 13.266725 12.238936 13.583761 7.726957 5.354455 2.480253 4.314302 9.209700 0.000000 6.951462 5.306186 2.354942 2.644839 6.848395 8.160167 6.023948 8.158494 4.111484 4.633793 6.493328 5.200860 3.429574 2.178034 9.467327 2.735617 3.891724 9.398505 10.562465 1.084604 10.529579 4.623960 3.378771 5.296022 2.122439 5.848638 6.126506 4.243951 7.364781 9.734082 9.586745 3.613741 11.560662 0.000000 4.581408 8.871910 9.898840 9.921853 5.272208 3.886430 5.554207 3.366443 7.858802 6.908623 6.500414 7.688278 12.103804 11.299524 3.413729 9.253511 13.473656 2.150739 2.150695 11.938009 1.087242 11.729054 14.012800 14.374099 13.303050 12.762514 14.047763 7.335024 6.677229 4.303667 2.499077 9.487575 2.467489 11.508786 0.000000 6.967382 4.218584 4.776946 2.597253 6.071603 7.278900 5.891965 7.713657 4.236049 5.064011 5.396631 4.431473 2.191376 2.745770 8.245235 3.782593 3.437504 8.965856 9.425249 4.128710 9.740673 1.085827 4.618248 3.873118 4.893304 2.116632 3.373195 5.359681 5.885437 8.234053 9.445560 1.945501 10.233923 4.858266 10.744169 0.000000 10.621433 8.001305 6.169229 5.275371 10.296310 11.642587 9.645532 11.766608 7.589204 8.316125 9.701505 8.355878 3.425631 3.860137 12.858063 6.212415 2.170020 13.017886 14.021998 3.391282 14.091558 4.598803 1.088114 2.702429 2.142973 4.863488 4.091927 8.013198 10.380183 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2.254022 0.000000 3.764279 2.472057 2.415812 2.462556 2.852670 4.274812 2.415968 4.635313 0.000000 2.495066 3.754303 3.728145 2.924547 2.483802 3.649369 1.388465 3.602793 1.428054 0.000000 3.665708 2.385550 4.238332 4.958248 1.403670 2.647463 2.442235 3.704951 2.499408 2.878761 0.000000 4.203167 1.377376 2.820017 3.766044 2.433790 3.866231 2.788705 4.657580 1.451906 2.482469 1.418368 0.000000 7.063118 6.635177 4.396852 2.456014 7.448987 8.662083 6.370533 8.413953 4.885257 5.019044 7.379564 6.220299 0.000000 6.653607 5.297284 2.966548 1.423253 6.600259 7.927218 5.717592 7.903885 3.839353 4.329790 6.313515 5.045827 1.453698 0.000000 3.669968 5.785617 7.617282 7.824101 2.653497 1.414039 3.712358 2.447740 5.498654 5.024720 3.449925 4.830749 10.037797 9.246252 0.000000 5.055647 2.870236 1.296213 1.383525 4.337330 5.761202 3.806779 6.057280 1.486900 2.565551 3.830046 2.514060 3.791521 2.537999 6.977438 0.000000 8.502521 7.780902 5.386236 3.775488 8.871122 10.103424 7.814992 9.859723 6.237062 6.456730 8.733339 7.512974 1.449909 2.492059 11.473930 5.020432 0.000000 2.500086 7.330056 8.425216 7.791855 3.663298 2.491887 3.614076 1.400165 6.018301 4.914190 5.028814 6.047956 9.543783 9.149633 2.888343 7.418868 10.977408 0.000000 4.190591 7.179563 8.916300 8.917902 3.860395 2.428858 4.650099 2.779546 6.700272 6.028921 4.820790 6.169828 11.011924 10.338476 1.411966 8.187103 12.459328 2.474622 0.000000 7.769721 5.370821 2.861006 2.478838 7.382672 8.785218 6.695610 8.935629 4.531746 5.334089 6.852978 5.475843 2.479933 1.404948 10.030147 3.058707 2.850228 10.239119 11.214008 0.000000 3.740356 7.842564 9.266259 8.902756 4.246140 2.821338 4.610050 2.393096 6.915407 5.982369 5.460633 6.676210 10.792257 10.294892 2.468117 8.374859 12.235897 1.415072 1.422837 11.305556 0.000000 6.376943 7.109928 5.182238 2.906525 7.194723 8.245683 5.950058 7.778673 4.999680 4.722228 7.395040 6.430916 1.435978 2.550034 9.652621 4.272180 2.472074 8.777861 10.484635 3.816549 10.097643 0.000000 9.396565 7.802053 5.300440 4.275777 9.451905 10.776110 8.546219 10.696657 6.667904 7.159012 9.109496 7.785136 2.495890 2.853177 12.098801 5.282727 1.433102 11.895348 13.181949 2.455324 13.089368 3.788297 0.000000 9.184711 9.088679 6.754234 4.945253 9.846142 10.984947 8.679054 10.583435 7.365136 7.378473 9.854247 8.709788 2.489542 3.804667 12.382465 6.268821 1.434427 11.594235 13.270513 4.284648 12.913934 2.824192 2.492466 0.000000 9.071765 6.728833 4.224798 3.774204 8.795061 10.186616 8.059019 10.282837 5.947783 6.682494 8.277324 6.896183 2.856720 2.453755 11.445459 4.480937 2.450080 11.559715 12.614385 1.425147 12.664545 4.291237 1.394086 3.763066 0.000000 7.272027 8.499213 6.567198 4.303745 8.363489 9.305736 7.048069 8.686079 6.339193 5.918728 8.678858 7.779957 2.472490 3.822761 10.716326 5.668645 2.845864 9.551232 11.441060 4.951676 10.919784 1.397541 4.278924 2.440390 5.125327 0.000000 8.660617 9.408181 7.257908 5.163359 9.635530 10.643226 8.360742 10.075880 7.417901 7.164105 9.840275 8.833701 2.870227 4.322965 12.054272 6.544295 2.466134 10.966537 12.822029 5.146598 12.330590 2.451899 3.772852 1.394898 4.916045 1.428461 0.000000 2.738881 4.684552 4.145411 2.676259 3.456412 4.439396 2.140992 4.073703 2.225226 1.094916 3.972056 3.499265 4.347027 3.946653 5.849336 2.863319 5.790101 5.237270 6.710946 5.141695 6.455651 3.828271 6.658683 6.571519 6.383849 4.936294 6.231009 0.000000 4.554936 2.571742 4.847114 5.895488 2.197894 3.033784 3.456200 4.320537 3.473158 3.970938 1.092936 2.158408 8.341004 7.201002 3.390486 4.672312 9.658921 5.523724 4.801873 7.605452 5.692989 8.432760 9.939654 10.826826 9.017703 9.734813 10.869579 5.064641 0.000000 4.540112 5.500645 7.590294 8.118627 3.005575 2.188065 4.298678 3.450037 5.694758 5.487643 3.354253 4.771453 10.438577 9.523542 1.094909 7.125107 11.850865 3.983223 2.183266 10.175775 3.461251 10.188611 12.361827 12.847753 11.600710 11.327991 12.623645 6.422297 2.949807 0.000000 2.793602 8.099575 8.946441 8.041729 4.485028 3.481706 4.129308 2.180695 6.533780 5.287585 5.883709 6.768595 9.566616 9.335551 3.981439 7.849223 10.970133 1.093156 3.474375 10.513181 2.199865 8.664317 11.986920 11.459513 11.775770 9.295023 10.717214 5.391956 6.479517 5.076337 0.000000 4.627081 4.755571 3.217625 1.018779 4.916989 6.116688 3.830208 5.927337 2.554872 2.473978 4.976912 3.992174 2.545972 2.070730 7.492682 2.041973 3.987418 7.125565 8.476557 3.352798 8.317888 2.446691 4.777714 4.935097 4.523492 3.796184 4.872011 1.902399 6.001863 7.916354 7.273579 0.000000 5.285302 7.899277 9.790269 9.927552 4.798365 3.424119 5.697371 3.874268 7.650999 7.064333 5.604730 6.998324 12.064401 11.350509 2.173241 9.134700 13.510068 3.455783 1.094928 12.180375 2.178636 11.564240 14.200094 14.343675 13.590387 12.531293 13.910126 7.782137 5.407689 2.511385 4.368600 9.523385 0.000000 7.753760 4.585068 2.125547 2.709837 7.039873 8.483471 6.551965 8.804379 4.220963 5.262764 6.329280 4.916086 3.463540 2.156708 9.645874 2.755791 3.940373 10.157099 10.899339 1.090149 11.124667 4.701038 3.441256 5.374793 2.192085 5.924463 6.212073 5.294671 6.970584 9.682281 10.540021 3.709688 11.815854 0.000000 4.654689 8.936465 10.343914 9.902866 5.339097 3.916456 5.639455 3.391496 7.979074 6.993900 6.553468 7.770408 11.710118 11.279942 3.451679 9.427810 13.146045 2.171217 2.180648 12.327070 1.095281 10.942578 14.048125 13.759960 13.671071 11.686121 13.106636 7.392856 6.756117 4.354777 2.529712 9.273907 2.496132 12.177835 0.000000 5.301642 6.566234 4.946751 2.618056 6.237260 7.221724 4.945128 6.705250 4.285153 3.793021 6.561393 5.728567 2.216710 2.833055 8.631089 3.851390 3.484003 7.688715 9.423663 4.225997 9.011530 1.097498 4.702814 3.920302 4.982323 2.132818 3.425967 2.835644 7.625591 9.210238 7.579327 1.834114 10.506754 4.934433 9.851264 0.000000 10.464773 8.821658 6.312449 5.371395 10.547262 11.870525 9.635938 11.776208 7.759212 8.249524 10.192184 8.856946 3.482679 3.948913 13.194302 6.362739 2.185484 12.961245 14.274667 3.452635 14.168076 4.655748 1.095745 2.711049 2.170811 4.902179 4.102064 7.726393 11.007632 13.453761 13.026609 5.853712 15.294591 4.352571 15.118777 5.642522 0.000000 10.276622 9.960137 7.555350 5.908145 10.895656 12.056657 9.750918 11.673990 8.355706 8.436328 10.852151 9.666695 3.474283 4.669734 13.450221 7.188789 2.179812 12.688706 14.354526 4.902743 14.007805 3.920529 2.700033 1.096390 4.088611 3.440496 2.166861 7.650783 11.802252 13.894219 12.549411 5.978763 15.425340 5.975528 14.854699 5.016654 2.454848 0.000000 9.939378 7.055684 4.628186 4.648286 9.473023 10.897166 8.851765 11.096833 6.625147 7.498915 8.825685 7.415933 3.951602 3.433379 12.103412 5.139897 3.446966 12.406676 13.323584 2.173134 13.459263 5.386263 2.164148 4.653308 1.095062 6.195153 5.891931 7.300371 9.474452 12.176298 12.679385 5.480917 14.266683 2.505181 14.487462 6.061534 2.509226 4.793843 0.000000 7.055710 9.005551 7.273865 4.950315 8.423484 9.220628 7.046710 8.452847 6.710968 6.068651 8.906728 8.152494 3.461367 4.709530 10.618842 6.256896 3.941029 9.183874 11.221744 5.929608 10.578585 2.162626 5.374060 3.429824 6.196078 1.095187 2.189402 5.019732 9.985494 11.315971 8.815674 4.263753 12.313664 6.853404 11.269929 2.440882 5.979190 4.343466 7.273268 0.000000 9.421087 10.477265 8.350312 6.232137 10.549347 11.490176 9.235127 10.834508 8.436692 8.095015 10.826807 9.864187 3.965159 5.417949 12.900836 7.614820 3.460476 11.640478 13.599874 6.214680 13.026645 3.439099 4.657953 2.167420 5.889194 2.189894 1.094992 7.117991 11.870113 13.517485 11.307312 5.882715 14.692038 7.287791 13.749771 4.315440 4.801296 2.506249 6.814353 2.516936 0.000000 6.014089 1.036335 1.566480 3.618172 4.382056 5.804279 4.593421 6.590666 2.454483 3.872643 3.238013 1.949109 5.883715 4.486745 6.685399 2.271581 6.937611 7.986082 8.057780 4.409837 8.620216 6.517958 6.857741 8.287653 5.737994 7.914936 8.715709 4.633993 3.578924 6.476270 8.670618 4.294994 8.828301 3.574161 9.715034 6.108586 7.855394 9.111234 6.028489 8.519948 9.800378 0.000000 0.4226782 0.0810716 0.0681058 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= 279 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 96753 LenC2= 14362 LenP2D= 44685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.95775616412 -1163.90142925064 0.056326913479 -1164.19204900421 -0.290619753575 -1164.14480890986 0.047240094356 -1164.34367427321 -0.198865363355 -1164.36814165366 -0.024467380445 -1164.37016759468 -0.002025941024 -1164.37080775007 -0.000640155392 -1164.37086278070 -0.000055030629 -1164.37086531289 -0.000002532183 -1164.37078781118 0.000077501702 -1164.37080427923 -0.000016468043 -1164.37079765316 0.000006626071 -1164.37080516712 -0.000007513964 -1164.37080541867 -0.000000251548 -1164.37080542101 -0.000000002346 -1164.37080542111 -0.000000000094 -1164.37080542117 -0.000000000062 -1164.37080542 18 1.160611205425e+03 -7.034919584006e+03 2.548848315848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45311193e-01 1.17547721e+00 7.78465407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003988688 -0.030981768 0.046027117 0.001552492 0.016848576 -0.023796795 0.017470167 -0.036745123 -0.016715875 -0.006543049 0.009625411 -0.003016338 0.017953913 0.011183905 -0.027915235 -0.018498931 0.018742180 -0.018625651 0.029646501 -0.011250911 -0.001478271 -0.026845544 0.001237097 0.013249806 -0.010667673 0.005445730 0.024477724 -0.010086440 0.001183547 0.005060077 -0.007516264 0.004658524 -0.003909122 -0.021694806 0.005787128 0.001720722 -0.006064703 0.013106362 -0.000339219 -0.030021557 -0.033247532 -0.005345844 0.001225839 0.002986199 -0.005320095 0.017181298 0.013661325 0.008262894 0.010431520 -0.004014530 0.001708797 0.001972676 -0.003504993 0.004648717 0.000060351 0.009176676 -0.014302449 -0.006243618 -0.011378515 0.002956325 -0.008783645 -0.004468717 0.011947176 -0.000963046 0.024433946 -0.000242410 0.008194271 -0.022950496 -0.000110267 0.011458972 0.019617029 0.001414922 0.023908697 0.001031501 0.001908147 -0.023674437 0.003690057 -0.001802435 0.025307236 -0.005439394 0.002366101 0.002405034 -0.003300394 0.003979822 0.001276735 0.002657011 -0.005123543 0.001070508 0.003039635 -0.005468676 0.000329556 -0.003729512 0.005526374 -0.005662880 0.003887725 0.004466972 -0.004151673 0.002918887 -0.002237971 -0.007247408 0.001176165 -0.002949286 -0.004826405 -0.000095578 0.002815586 -0.007219312 -0.000807707 -0.001468824 0.005794685 0.001848312 0.000514162 0.004695150 -0.003841076 0.000411461 0.001589842 -0.005455778 0.000098649 -0.002602889 0.005646727 -0.000269724 0.004352619 0.004526982 0.000397430 0.017447529 -0.006904613 -0.003520951 0.046027117 0.012555469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1164.41989954734 -1164.42060306998 -0.000703522645 -1164.42060247841 0.000000591573 -1164.42060074424 0.000001734167 -1164.42054292353 0.000057820711 -1164.42056139861 -0.000018475082 -1164.42055962053 0.000001778079 -1164.42056164261 -0.000002022076 -1164.42056170944 -0.000000066830 -1164.42056171069 -0.000000001252 -1164.42056171078 -0.000000000089 -1164.42056171093 -0.000000000148 -1164.42056171086 0.000000000069 -1164.42056171 13 1.158743082477e+03 -6.966207528963e+03 2.515596726622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831084 -18.770970 -18.765747 -14.062642 -10.031674 -9.982194 -9.976644 -9.975132 -9.967798 -9.942398 -9.939071 -9.938516 -9.935457 -9.932218 -9.928784 -9.926147 -9.925117 -9.924575 -9.924260 -9.921482 -9.918740 -9.918508 -9.918276 -9.917827 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2.960248 3.050538 2.959968 2.978010 2.998673 3.930342 5.153100 5.255764 5.294226 57.411695 57.409923 57.408167 57.405878 57.407796 57.407763 57.408820 57.406138 57.400154 57.408052 57.402649 57.408833 57.402040 57.398496 57.400063 57.400931 57.391473 57.399921 57.401846 57.387346 57.388126 57.377383 57.382356 80.069927 105.842359 105.844620 105.842290 1.158743082477D+03 PT10364.100S 2017-06-13T14:00:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.221776 -0.390446 -0.178472 -0.460086 0.225353 0.176956 0.173167 0.182239 0.154550 -0.500056 -0.538186 0.130298 0.178897 0.373645 -0.398579 -0.048456 0.455785 -0.370656 -0.245768 -0.348300 -0.213740 -0.379056 -0.466603 -0.434421 -0.262447 -0.272404 -0.243773 0.277191 0.267895 0.246387 0.260712 0.326035 0.232427 0.286999 0.236171 0.206611 0.244234 0.246046 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85927 0.95343 0.90806 1.01497 1.20994 1.19358 0.21839 0.39935 0.37782 1.13229 0.85943 0.94651 0.90184 1.15055 1.16256 1.14500 0.30267 0.41203 0.39400 1.13245 0.85929 0.95702 0.89813 1.28723 1.05570 1.05357 0.47035 0.33710 0.32425 1.15909 0.83112 0.81845 0.76203 0.97599 1.08158 1.07484 0.15100 0.31979 0.30139 1.17430 0.81378 0.75255 0.43869 0.90156 0.84973 0.87624 -0.11786 0.06839 -0.01539 1.17427 0.81383 0.74939 0.42996 0.92609 0.84595 0.86517 -0.10708 0.09100 0.01045 1.17435 0.81377 0.76294 0.36236 0.94518 0.81395 0.80393 -0.08255 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0.75174 0.56550 0.92543 0.85248 0.85097 0.03125 0.19027 0.20356 1.17443 0.81415 0.75658 0.53565 0.92061 0.82065 0.85450 0.06497 0.16685 0.10470 1.17435 0.81402 0.74857 0.53999 0.92225 0.85578 0.84368 0.15256 0.11168 0.15544 1.17436 0.81403 0.75148 0.55759 0.93702 0.84550 0.83626 0.18745 0.17327 0.18985 1.17439 0.81400 0.75370 0.55831 0.93771 0.84445 0.82847 0.18638 0.15998 0.16774 1.17440 0.81409 0.75334 0.54484 0.91590 0.85402 0.83906 0.00205 0.17103 0.16519 1.17441 0.81411 0.75338 0.54295 0.91334 0.85577 0.83566 0.02444 0.18247 0.18197 1.17440 0.81415 0.75446 0.53011 0.91232 0.85469 0.84128 0.02621 0.15172 0.18287 0.51558 0.27202 0.50965 0.22109 0.51455 0.23866 0.51136 0.23149 0.50003 0.18264 0.51504 0.25498 0.50531 0.17569 0.51488 0.25255 0.52196 0.29199 0.51538 0.24378 0.51557 0.24262 0.51547 0.25373 0.51581 0.25265 0.51552 0.25120 0.43879 0.16670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.267192 -0.406877 -0.375096 -0.475276 0.258002 0.200970 0.155563 0.175340 0.190042 -0.461971 -0.542995 0.112065 0.136681 0.344656 -0.382417 0.200336 0.431370 -0.360414 -0.238538 -0.359596 -0.213100 -0.318305 -0.466810 -0.425122 -0.233919 -0.278486 -0.242223 0.212399 0.269259 0.246794 0.257151 0.317328 0.229978 0.319003 0.232571 0.186045 0.240833 0.241810 0.230802 0.231544 0.233284 0.394509 0.00000 -1.05369256e-02 1.02826666e+00 1.12920719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0268 2.6136 2.8702 3.8819 -116.2784 -157.7296 -159.6034 -1.9988 3.2812 5.7655 28.2587 -13.1925 -15.0662 -1.9988 3.2812 5.7655 -61.5395 -14.7520 53.4750 7.0989 13.2671 29.2156 -4.2566 21.9070 38.6211 12.0084 -13831.0893 -1664.8031 -1884.1413 60.1299 -192.9749 297.4062 -701.6637 -382.6377 -726.1139 -3001.3697 -2990.3283 -533.8581 126.8032 -154.7294 112.6369 0 -1164.4205617 3.478E-9 8.821E-5 21.0096657,-9.808283,-11.2013827,-1.4860939,2.4394766,4.2864822 C01 [X(C23H15N1O3)] -0.0105369 1.0282667 1.1292072 @ 0.000035955 -0.000038018 -0.000038309 0.000454831 -0.000007297 0.000007812 0.000102880 -0.000004043 0.000024449 0.000067328 0.000026915 0.000166739 0.000015131 0.000021759 0.000005164 -0.000003967 -0.000087958 -0.000070178 0.000022884 0.000092950 0.000071106 -0.000015155 0.000031795 0.000041918 -0.000056206 0.000019501 0.000112443 -0.000059011 0.000095585 0.000086103 0.000145037 -0.000153360 -0.000147173 -0.000076709 0.000002147 0.000011572 -0.000149011 -0.000098327 -0.000097508 0.000053970 0.000085262 0.000076512 -0.000051093 0.000010253 -0.000004896 -0.000043110 -0.000208676 -0.000348072 0.000182304 0.000003612 0.000013444 -0.000023513 0.000010049 0.000012074 0.000016788 -0.000030998 -0.000046249 -0.000074907 -0.000024283 -0.000013048 0.000018935 0.000035330 0.000044658 -0.000046455 0.000043449 0.000046124 0.000016539 0.000044134 0.000055280 -0.000008430 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AuxInfo=1/0/N:27,26,19,21,25,24,23,22,15,20,18,11,10,17,13,6,5,9,14,12,8,7,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:42OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;;s7s9;s5;s2s9s11;;s4s13;s6;s3s4s9;s13;s8;s15;s14;s18s19;s13;s17;s17;s20s23;s22;s24s26;s10;s11;s15;s18;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000078186 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C23H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:27,26,19,21,25,24,23,22,15,20,18,11,10,17,13,6,5,9,14,12,8,7,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:42OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;;s7s9;s5;s2s9s11;;s4s13;s6;s3s4s9;s13;s8;s15;s14;s18s19;s13;s17;s17;s20s23;s22;s24s26;s10;s11;s15;s18;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20466.inp" -scrdir="/scratch/" chk=000078186-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 000078186 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000482 0.000093 0.072761 0.026728 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.393626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.4471679013 300 708 300 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:27,26,19,21,25,24,23,22,15,20,18,11,10,17,13,6,5,9,14,12,8,7,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:42OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;;s7s9;s5;s2s9s11;;s4s13;s6;s3s4s9;s13;s8;s15;s14;s18s19;s13;s17;s17;s20s23;s22;s24s26;s10;s11;s15;s18;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577364 0.000000 6.167474 2.510425 0.000000 5.309523 4.251496 2.339274 0.000000 2.357869 3.669682 5.073315 5.180460 0.000000 2.352396 5.023688 6.533580 6.504590 1.460962 0.000000 1.423349 4.165593 4.831151 4.309025 1.430848 2.308411 0.000000 1.419472 5.957597 7.035073 6.516962 2.311063 1.427022 2.254022 0.000000 3.764279 2.472057 2.415811 2.462555 2.852671 4.274812 2.415968 4.635313 0.000000 2.495066 3.754303 3.728146 2.924547 2.483803 3.649369 1.388464 3.602792 1.428055 0.000000 3.665708 2.385550 4.238331 4.958247 1.403670 2.647463 2.442235 3.704951 2.499408 2.878761 0.000000 4.203166 1.377376 2.820017 3.766044 2.433790 3.866232 2.788705 4.657580 1.451906 2.482469 1.418368 0.000000 7.063118 6.635176 4.396852 2.456015 7.448987 8.662084 6.370533 8.413953 4.885256 5.019045 7.379564 6.220300 0.000000 6.653607 5.297284 2.966548 1.423253 6.600259 7.927218 5.717591 7.903885 3.839353 4.329790 6.313514 5.045827 1.453698 0.000000 3.669967 5.785617 7.617282 7.824100 2.653496 1.414038 3.712358 2.447739 5.498654 5.024719 3.449925 4.830748 10.037797 9.246251 0.000000 5.055647 2.870235 1.296213 1.383524 4.337330 5.761202 3.806779 6.057280 1.486900 2.565552 3.830045 2.514060 3.791522 2.537999 6.977438 0.000000 8.502521 7.780902 5.386237 3.775488 8.871122 10.103424 7.814992 9.859724 6.237062 6.456730 8.733339 7.512975 1.449909 2.492059 11.473930 5.020432 0.000000 2.500087 7.330056 8.425216 7.791855 3.663297 2.491887 3.614077 1.400165 6.018301 4.914189 5.028813 6.047955 9.543783 9.149633 2.888343 7.418868 10.977409 0.000000 4.190591 7.179563 8.916299 8.917902 3.860395 2.428858 4.650100 2.779546 6.700273 6.028921 4.820791 6.169828 11.011924 10.338476 1.411966 8.187103 12.459328 2.474622 0.000000 7.769721 5.370821 2.861007 2.478838 7.382673 8.785219 6.695609 8.935629 4.531745 5.334090 6.852978 5.475844 2.479933 1.404948 10.030147 3.058707 2.850228 10.239119 11.214009 0.000000 3.740356 7.842563 9.266258 8.902755 4.246140 2.821337 4.610050 2.393096 6.915407 5.982368 5.460632 6.676210 10.792257 10.294892 2.468116 8.374858 12.235897 1.415072 1.422836 11.305555 0.000000 6.376943 7.109927 5.182239 2.906526 7.194723 8.245682 5.950057 7.778672 4.999679 4.722228 7.395039 6.430916 1.435979 2.550034 9.652620 4.272180 2.472075 8.777860 10.484635 3.816549 10.097642 0.000000 9.396565 7.802053 5.300441 4.275778 9.451906 10.776111 8.546219 10.696657 6.667903 7.159013 9.109495 7.785137 2.495890 2.853177 12.098801 5.282727 1.433102 11.895348 13.181949 2.455324 13.089367 3.788298 0.000000 9.184712 9.088680 6.754235 4.945254 9.846143 10.984948 8.679053 10.583435 7.365136 7.378474 9.854247 8.709788 2.489542 3.804667 12.382465 6.268821 1.434427 11.594235 13.270513 4.284649 12.913934 2.824193 2.492467 0.000000 9.071765 6.728832 4.224798 3.774205 8.795061 10.186617 8.059019 10.282838 5.947783 6.682494 8.277324 6.896184 2.856720 2.453756 11.445459 4.480937 2.450080 11.559715 12.614385 1.425147 12.664545 4.291238 1.394086 3.763067 0.000000 7.272028 8.499212 6.567199 4.303746 8.363489 9.305737 7.048069 8.686079 6.339192 5.918729 8.678858 7.779957 2.472490 3.822760 10.716326 5.668645 2.845864 9.551233 11.441060 4.951676 10.919784 1.397541 4.278923 2.440389 5.125327 0.000000 8.660618 9.408181 7.257909 5.163360 9.635530 10.643227 8.360742 10.075880 7.417901 7.164105 9.840275 8.833702 2.870228 4.322966 12.054272 6.544296 2.466135 10.966538 12.822029 5.146599 12.330591 2.451900 3.772852 1.394898 4.916046 1.428461 0.000000 2.738881 4.684551 4.145411 2.676258 3.456412 4.439396 2.140991 4.073703 2.225226 1.094916 3.972056 3.499265 4.347027 3.946652 5.849335 2.863319 5.790101 5.237271 6.710946 5.141694 6.455651 3.828270 6.658683 6.571519 6.383849 4.936294 6.231009 0.000000 4.554935 2.571743 4.847114 5.895488 2.197893 3.033784 3.456200 4.320536 3.473159 3.970938 1.092936 2.158408 8.341004 7.201002 3.390485 4.672312 9.658921 5.523724 4.801873 7.605453 5.692988 8.432759 9.939654 10.826826 9.017704 9.734814 10.869579 5.064641 0.000000 4.540111 5.500645 7.590294 8.118626 3.005574 2.188064 4.298678 3.450036 5.694758 5.487643 3.354253 4.771453 10.438577 9.523542 1.094909 7.125107 11.850865 3.983223 2.183266 10.175775 3.461250 10.188611 12.361827 12.847753 11.600710 11.327991 12.623645 6.422297 2.949806 0.000000 2.793603 8.099575 8.946442 8.041730 4.485028 3.481706 4.129309 2.180696 6.533780 5.287585 5.883709 6.768595 9.566617 9.335552 3.981439 7.849224 10.970134 1.093156 3.474375 10.513181 2.199865 8.664317 11.986920 11.459514 11.775770 9.295024 10.717215 5.391957 6.479517 5.076337 0.000000 4.627081 4.755571 3.217626 1.018780 4.916989 6.116689 3.830208 5.927337 2.554872 2.473979 4.976912 3.992174 2.545972 2.070730 7.492681 2.041974 3.987419 7.125565 8.476557 3.352799 8.317887 2.446691 4.777714 4.935097 4.523492 3.796184 4.872012 1.902399 6.001863 7.916354 7.273580 0.000000 5.285302 7.899277 9.790268 9.927552 4.798365 3.424118 5.697372 3.874268 7.650999 7.064333 5.604729 6.998323 12.064401 11.350509 2.173241 9.134700 13.510069 3.455783 1.094928 12.180375 2.178636 11.564239 14.200094 14.343675 13.590387 12.531293 13.910126 7.782137 5.407688 2.511385 4.368600 9.523384 0.000000 7.753760 4.585068 2.125548 2.709837 7.039874 8.483471 6.551965 8.804379 4.220963 5.262765 6.329280 4.916087 3.463540 2.156708 9.645874 2.755791 3.940373 10.157099 10.899339 1.090149 11.124667 4.701038 3.441255 5.374794 2.192085 5.924463 6.212073 5.294671 6.970584 9.682281 10.540022 3.709688 11.815854 0.000000 4.654689 8.936465 10.343914 9.902865 5.339096 3.916456 5.639455 3.391496 7.979074 6.993899 6.553468 7.770407 11.710118 11.279941 3.451679 9.427810 13.146045 2.171217 2.180648 12.327070 1.095281 10.942578 14.048125 13.759960 13.671071 11.686121 13.106637 7.392856 6.756116 4.354777 2.529711 9.273907 2.496132 12.177835 0.000000 5.301642 6.566233 4.946751 2.618057 6.237260 7.221724 4.945127 6.705250 4.285152 3.793021 6.561393 5.728567 2.216711 2.833055 8.631088 3.851390 3.484004 7.688715 9.423663 4.225997 9.011529 1.097498 4.702815 3.920303 4.982324 2.132819 3.425968 2.835644 7.625591 9.210237 7.579328 1.834114 10.506753 4.934433 9.851264 0.000000 10.464772 8.821657 6.312449 5.371395 10.547262 11.870526 9.635937 11.776208 7.759211 8.249524 10.192183 8.856946 3.482679 3.948913 13.194302 6.362739 2.185484 12.961245 14.274667 3.452635 14.168076 4.655749 1.095745 2.711050 2.170811 4.902179 4.102064 7.726393 11.007632 13.453760 13.026610 5.853712 15.294591 4.352571 15.118777 5.642523 0.000000 10.276622 9.960136 7.555350 5.908145 10.895656 12.056657 9.750918 11.673989 8.355705 8.436327 10.852150 9.666695 3.474282 4.669734 13.450221 7.188789 2.179812 12.688706 14.354526 4.902742 14.007804 3.920529 2.700033 1.096390 4.088611 3.440495 2.166861 7.650783 11.802252 13.894218 12.549411 5.978762 15.425340 5.975527 14.854698 5.016655 2.454848 0.000000 9.939378 7.055684 4.628186 4.648286 9.473023 10.897167 8.851765 11.096833 6.625147 7.498916 8.825685 7.415933 3.951602 3.433380 12.103411 5.139897 3.446966 12.406676 13.323585 2.173134 13.459263 5.386264 2.164148 4.653309 1.095062 6.195153 5.891932 7.300371 9.474452 12.176298 12.679386 5.480918 14.266683 2.505181 14.487462 6.061534 2.509226 4.793843 0.000000 7.055710 9.005551 7.273866 4.950316 8.423484 9.220629 7.046709 8.452847 6.710968 6.068651 8.906728 8.152495 3.461367 4.709530 10.618842 6.256896 3.941029 9.183874 11.221745 5.929608 10.578585 2.162626 5.374061 3.429825 6.196079 1.095188 2.189402 5.019732 9.985494 11.315971 8.815675 4.263753 12.313664 6.853404 11.269929 2.440883 5.979191 4.343466 7.273268 0.000000 9.421087 10.477265 8.350312 6.232137 10.549348 11.490176 9.235126 10.834508 8.436691 8.095015 10.826806 9.864188 3.965159 5.417948 12.900835 7.614820 3.460476 11.640478 13.599874 6.214680 13.026646 3.439100 4.657952 2.167419 5.889194 2.189894 1.094992 7.117991 11.870113 13.517485 11.307313 5.882714 14.692038 7.287790 13.749771 4.315440 4.801295 2.506248 6.814353 2.516936 0.000000 6.014089 1.036335 1.566479 3.618172 4.382057 5.804280 4.593421 6.590666 2.454484 3.872644 3.238013 1.949109 5.883715 4.486746 6.685399 2.271581 6.937611 7.986083 8.057781 4.409838 8.620216 6.517958 6.857741 8.287653 5.737994 7.914936 8.715709 4.633993 3.578925 6.476270 8.670619 4.294995 8.828301 3.574161 9.715034 6.108586 7.855394 9.111234 6.028489 8.519949 9.800378 0.000000 C23H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:27,26,19,21,25,24,23,22,15,20,18,11,10,17,13,6,5,9,14,12,8,7,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1/rA:42OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;;s7s9;s5;s2s9s11;;s4s13;s6;s3s4s9;s13;s8;s15;s14;s18s19;s13;s17;s17;s20s23;s22;s24s26;s10;s11;s15;s18;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226782 0.0810716 0.0681058 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= 18528 NPrTT= 96753 LenC2= 14362 LenP2D= 44685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1164.04217189725 -1163.96595121506 0.076220682186 -1164.25692156689 -0.290970351826 -1164.35950431347 -0.102582746581 -1164.41454060459 -0.055036291124 -1164.41929890298 -0.004758298389 -1164.42042487684 -0.001125973864 -1164.42053774339 -0.000112866552 -1164.42057288068 -0.000035137286 -1164.42050000791 0.000072872774 -1164.42052495226 -0.000024944351 -1164.42051718822 0.000007764039 -1164.42052607953 -0.000008891315 -1164.42052636500 -0.000000285462 -1164.42052636807 -0.000000003074 -1164.42052636817 -0.000000000100 -1164.42052636819 -0.000000000022 -1164.42052636824 -0.000000000046 -1164.42052637 18 1.158743303660e+03 -6.966207885655e+03 2.515596887726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.58D+03 2.73D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.64D+02 3.43D+00. 126 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.94D+00 9.25D-02. 126 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.39D-03 3.20D-03. 109 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.72D-07 4.27D-05. 24 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.59D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 6.22D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 639 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 532.074 15.302 323.388 -5.127 -0.567 100.264 916.598 31.479 778.629 -17.053 2.081 153.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5777.700S 2017-06-13T14:24:53.000+02:00 -18.83108 -18.77097 -18.76574 -14.06264 -10.03167 -9.98219 -9.97664 -9.97513 -9.96779 -9.94239 -9.93907 -9.93851 -9.93546 -9.93222 -9.92879 -9.92615 -9.92512 -9.92458 -9.92426 -9.92148 -9.91874 -9.91851 -9.91827 -9.91783 -9.91376 -9.91145 -9.90768 -1.01925 -0.98280 -0.95184 -0.88528 -0.80534 -0.79942 -0.79314 -0.75679 -0.73772 -0.71482 -0.70151 -0.68697 -0.68413 -0.67975 -0.66396 -0.62141 -0.59746 -0.57960 -0.57174 -0.56940 -0.55768 -0.54906 -0.53111 -0.51561 -0.50216 -0.48872 -0.47026 -0.45979 -0.45238 -0.44945 -0.43931 -0.43431 -0.42151 -0.41722 -0.40892 -0.40597 -0.40372 -0.40299 -0.39703 -0.38965 -0.38309 -0.38176 -0.36887 -0.36681 -0.36256 -0.34839 -0.34398 -0.34024 -0.33158 -0.32692 -0.31527 -0.31055 -0.30969 -0.30883 -0.30118 -0.29495 -0.28765 -0.27151 -0.24664 -0.23404 -0.23334 -0.23054 -0.21983 -0.19853 -0.19069 -0.10365 -0.07864 -0.05200 -0.05035 -0.04256 -0.03323 -0.01221 0.01462 0.01679 0.04245 0.05683 0.08260 0.08512 0.08724 0.09793 0.10404 0.10785 0.11404 0.12123 0.12175 0.12197 0.12802 0.13352 0.13475 0.14209 0.14576 0.15227 0.15770 0.16322 0.16928 0.17632 0.18614 0.19073 0.19919 0.20831 0.21328 0.21536 0.21774 0.22931 0.23281 0.23492 0.24115 0.24330 0.24697 0.25085 0.25349 0.26287 0.26336 0.27302 0.27751 0.27949 0.28281 0.29091 0.29702 0.29846 0.30405 0.30943 0.31181 0.31658 0.32496 0.32813 0.33402 0.33475 0.33761 0.34071 0.34407 0.34632 0.35179 0.35687 0.36160 0.36271 0.36478 0.36682 0.37031 0.37798 0.37927 0.38537 0.38722 0.39068 0.39666 0.39985 0.40092 0.40196 0.40505 0.40650 0.41043 0.41613 0.42147 0.42880 0.43366 0.43693 0.43913 0.44624 0.45265 0.46428 0.47848 0.47898 0.48315 0.48683 0.50190 0.50463 0.50725 0.53428 0.54813 0.55168 0.56603 0.57128 0.57801 0.58072 0.58475 0.59771 0.60432 0.61302 0.62045 0.62323 0.62567 0.63220 0.63433 0.65882 0.67133 0.69426 0.70001 0.70551 0.72459 0.72942 0.73801 0.74748 0.76359 0.77231 0.78357 0.79720 0.80721 0.82231 0.83678 0.84256 0.88824 0.89416 0.90004 0.91109 0.91828 0.92452 0.94924 0.95973 0.96190 0.96795 0.97626 0.98414 0.99546 1.00286 1.00817 1.02444 1.04179 1.06768 1.08728 1.09107 1.09250 1.10511 1.11804 1.12877 1.13933 1.14598 1.16225 1.17682 1.19877 1.20692 1.21002 1.21979 1.25030 1.27034 1.28698 1.34902 1.37735 1.38766 1.40032 1.43834 1.45262 1.46519 1.47297 1.70145 1.75264 1.80486 22.23372 22.29039 22.43015 22.46935 22.49350 22.53151 22.55026 22.55873 22.55929 22.57063 22.59178 22.61124 22.64963 22.65526 22.66539 22.67926 22.70061 22.70943 22.72637 22.75274 22.76552 22.78129 22.79990 31.50870 41.52684 41.54675 41.56322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.267184 -0.406893 -0.375090 -0.475325 0.258084 0.200919 0.155612 0.175306 0.190027 -0.462125 -0.543115 0.112117 0.136574 0.344659 -0.382304 0.200396 0.431303 -0.360373 -0.238562 -0.359467 -0.213080 -0.318258 -0.466846 -0.425064 -0.233900 -0.278456 -0.242241 0.212453 0.269290 0.246757 0.257134 0.317347 0.229991 0.318902 0.232566 0.186058 0.240850 0.241802 0.230790 0.231544 0.233293 0.394510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.267184 -0.012383 -0.375090 -0.157978 0.258084 0.200919 0.155612 0.175306 0.190027 -0.249672 -0.273825 0.112117 0.136574 0.344659 -0.135547 0.200396 0.431303 -0.103239 -0.008571 -0.040565 0.019486 -0.132200 -0.225996 -0.183262 -0.003110 -0.046912 -0.008948 0.00000 -2.20680218e-03 -1.52691339e+00 -2.74001890e-02 5.32074487e+02 1.53017626e+01 3.23387918e+02 -5.12736493e+00 -5.67355331e-01 1.00264186e+02 -6.8715 -2.5412 -0.0008 -0.0006 0.0004 3.9385 9.3192 25.3205 44.2316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2730 25.2792 44.2284 62.1003 70.2654 116.0520 121.8522 142.4809 174.5068 176.9502 184.8353 219.6931 226.7461 268.0260 318.0190 350.5950 374.5409 386.8851 412.3815 413.3679 431.0199 434.4971 440.1784 469.8148 471.3076 501.8380 514.3288 532.4759 548.8736 553.7139 564.9198 608.6950 612.8152 626.5656 634.5300 655.2611 686.5907 705.4968 717.4015 720.1618 736.5575 750.2354 753.3820 768.9623 781.8481 783.3353 787.2515 808.6003 831.7156 839.6929 860.9141 864.0421 865.8645 868.9952 882.3849 928.3909 937.0516 945.1660 945.5570 953.3100 982.5694 988.7504 998.0167 1007.5050 1014.5230 1043.0757 1071.2578 1091.8924 1099.4913 1133.0975 1155.0039 1163.3398 1172.4880 1183.9162 1193.0283 1215.8136 1217.2607 1235.8696 1238.6123 1261.7772 1276.7461 1291.1199 1303.7660 1327.1850 1374.6840 1399.0856 1406.2815 1410.5791 1420.8434 1435.8089 1440.7971 1444.6262 1450.5196 1456.2511 1479.6517 1505.6273 1540.8839 1581.1957 1588.9413 1590.6411 1600.4800 1604.7104 1625.0143 1636.3761 1661.3075 2779.8884 3100.6561 3127.7200 3132.1189 3137.4279 3137.9346 3145.0124 3148.9053 3157.0610 3165.6262 3165.8727 3175.3653 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