Gaussian 09 GINC-KIMIK2075 CBGUSER 000147675 EM64L-G09RevD.01 23-Jul-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 306.2075999999998 0 1 AuxInfo=1/0/N:8,9,24,22,23,6,7,12,15,10,11,18,13,21,16,20,14,17,19,5,4,1,2,3/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s10;s11;s12;s13;s11;s1s14s15;s2s13;s17;s3s14;s18s19;s4s20;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s22;s23;s24;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29972.inp" -scrdir="/scratch/" chk=000147675.chk nprocshared=4 mem=3GB #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 000147675 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 16 16 16 16 14 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 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 (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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 20 21 22 22 23 23 24 16 40 17 19 21 41 6 7 10 8 25 26 9 27 28 9 29 30 31 32 11 33 34 12 15 13 35 14 17 16 19 16 36 18 20 22 20 21 23 24 37 24 38 39 1.3636 0.9724 1.2248 1.2241 1.3637 0.9686 1.4627 1.4625 1.4553 1.5215 1.0977 1.0945 1.5216 1.0944 1.0978 1.5257 1.0947 1.0963 1.0963 1.0947 1.4915 1.0984 1.0993 1.3952 1.3936 1.4 1.0871 1.3965 1.4771 1.4 1.4772 1.3952 1.0877 1.4771 1.3963 1.4 1.4772 1.4 1.3952 1.3951 1.0866 1.3934 1.0868 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 16 21 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 5 5 5 11 11 33 10 10 12 11 11 13 12 12 14 13 13 16 11 11 16 1 1 14 2 2 13 17 17 20 3 3 14 18 18 19 4 4 20 18 18 24 21 21 24 22 22 23 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 40 41 7 10 10 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 12 15 15 13 35 35 14 17 17 16 19 19 16 36 36 14 15 15 13 18 18 20 22 22 14 20 20 19 21 21 20 23 23 24 37 37 24 38 38 23 39 39 109.6868 110.8191 105.048 112.4423 112.447 102.9631 111.7948 112.1752 109.6685 111.6012 108.5732 102.9281 113.2725 112.0799 109.9519 109.217 109.1888 105.1754 111.4993 110.8236 111.7346 109.7641 107.8605 105.1436 110.8514 111.5482 109.7202 111.7378 107.8553 112.3835 109.3558 111.4215 108.7677 109.4384 105.193 119.9607 119.947 120.0923 119.9883 119.6658 120.3422 119.9167 119.6096 120.4736 119.9112 120.4762 119.6126 120.1043 119.6856 120.2099 122.9976 117.0152 119.9871 120.5118 120.4396 119.0485 120.4781 119.6074 119.9145 120.4761 120.4818 119.0421 120.4815 119.9201 119.5984 123.0292 116.9926 119.9782 119.9856 121.3388 118.6756 120.1008 120.4219 119.4773 120.1009 119.9352 119.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 40 40 41 41 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 33 33 34 34 10 10 15 15 10 10 12 12 11 11 35 35 12 12 17 17 12 12 14 14 13 13 19 19 13 13 16 16 11 11 36 36 2 2 13 13 17 17 22 22 17 17 20 20 3 3 14 14 18 18 19 19 4 4 20 20 18 18 37 37 21 21 38 38 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 14 15 20 23 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 12 15 12 15 12 15 13 35 13 35 16 36 16 36 14 17 14 17 16 19 16 19 2 18 2 18 1 15 1 15 3 20 3 20 1 14 1 14 20 22 20 22 19 21 19 21 24 37 24 37 18 21 18 21 4 23 4 23 24 38 24 38 23 39 23 39 22 39 22 39 179.9923 -0.0251 -0.0501 179.9443 42.1297 -75.5167 162.2467 164.7337 47.0873 -75.1493 -42.262 -160.9371 74.967 -164.8629 76.462 -47.6339 179.9993 59.1043 -56.7576 -61.6695 177.4355 61.5736 -24.8772 -146.1569 93.6784 94.2583 -27.0214 -147.1861 -145.3886 93.3316 -26.833 25.221 -93.2783 146.512 146.1915 27.6921 -92.5176 -94.0174 147.4832 27.2735 -0.2093 119.0482 -121.3762 120.9166 -119.8259 -0.2504 -119.4743 -0.2168 119.3587 89.9988 -90.0232 -148.7689 31.2091 -34.348 145.63 179.9839 0.687 0.006 -179.291 -179.9926 0.1534 -0.0147 -179.8686 0.0005 -179.9516 179.2926 -0.6595 0.0017 -179.9675 179.9534 -0.0159 -0.0206 179.9222 -179.9724 -0.0296 179.9717 -0.0104 -0.0587 179.9591 -179.8849 0.0499 0.1457 -179.9195 -179.9663 0.0169 -0.1131 179.87 179.9842 0.0266 0.0413 -179.9162 -0.0072 -179.9604 179.9503 -0.003 179.9604 -0.0208 0.0026 -179.9786 179.8966 -0.15 -0.0381 179.9152 179.9847 -0.0095 0.0311 -179.9632 -179.9722 0.0082 0.0224 -179.9972 0.0103 -179.9991 179.9919 -0.0174 -0.0228 179.9865 179.9966 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13288 LenP2D= 42049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.27D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00497 0.00946 0.00964 0.01102 0.01380 0.01629 0.01657 0.01737 0.01767 0.01820 0.01894 0.01954 0.01964 0.02119 0.02122 0.02127 0.02130 0.02138 0.02152 0.02158 0.02159 0.02161 0.02166 0.02169 0.02429 0.02610 0.03461 0.04303 0.04571 0.05060 0.05112 0.05164 0.05618 0.06006 0.06079 0.06260 0.06757 0.07127 0.07224 0.08304 0.08341 0.09286 0.09621 0.10007 0.10322 0.11517 0.13606 0.14761 0.14983 0.15461 0.15973 0.16000 0.16050 0.16174 0.16260 0.20172 0.20735 0.21902 0.22329 0.22714 0.23465 0.23681 0.23775 0.24288 0.24650 0.24996 0.25026 0.25046 0.25401 0.26135 0.26955 0.28331 0.28880 0.30662 0.31421 0.33085 0.33571 0.33812 0.33937 0.33982 0.34067 0.34092 0.34141 0.34276 0.34282 0.34310 0.34382 0.34537 0.34906 0.35017 0.35105 0.35160 0.35194 0.35230 0.35266 0.35688 0.38793 0.39452 0.40222 0.41440 0.42395 0.42962 0.44860 0.45639 0.45936 0.46001 0.46279 0.46525 0.46788 0.49354 0.52569 0.52887 0.70175 0.80730 0.83441 0.92228 RFO step: Lambda=-7.78018416D-08. 1 2 0.00036243 0.00000009 0.00000007 0.00000004 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 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 A75 A76 A77 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 D115 D116 D117 D118 D119 2.62992 1.87564 2.40646 2.45349 2.59007 1.97365 2.81110 2.81191 2.78074 2.93095 2.11559 2.08767 2.92880 2.08621 2.11573 2.96365 2.08536 2.08474 2.08497 2.08535 2.88088 2.09625 2.11638 2.67075 2.66082 2.66356 2.06955 2.71394 2.83924 2.70617 2.79269 2.67699 2.07676 2.81411 2.69947 2.66394 2.78691 2.71957 2.68762 2.67847 2.06674 2.65565 2.06693 2.06944 1.91988 1.85343 1.83357 2.00275 2.01113 1.81068 1.94481 1.92986 1.92015 1.97636 1.88265 1.80680 1.93628 1.93775 1.97736 1.92884 1.87755 1.82989 1.94162 1.92972 1.95957 1.92485 1.87887 1.82898 1.92878 1.94034 1.92634 1.96205 1.87806 1.97448 1.88017 1.96103 1.88847 1.90071 1.85362 2.10935 2.10141 2.07193 2.10803 2.11939 2.05576 2.11781 2.04488 2.12049 2.04452 2.09042 2.14824 2.11736 2.05247 2.11335 2.08529 2.09120 2.10670 2.10679 2.12044 2.05595 2.09376 2.08429 2.10513 2.13286 2.07458 2.07575 2.13000 2.07508 2.07811 2.12441 2.06670 2.09208 2.09138 2.06817 2.12364 2.09476 2.06114 2.12729 2.10794 2.09104 2.08421 3.13406 -0.00809 0.00042 -3.14125 0.71793 -1.34732 2.84220 2.94484 0.87959 -1.21408 -0.73003 -2.85651 1.33980 -2.95184 1.20487 -0.88200 2.86081 0.77435 -1.26128 -1.28896 2.90776 0.87213 -0.41445 -2.53655 1.65989 1.66776 -0.45434 -2.54108 -2.50736 1.65372 -0.43302 0.44549 -1.62961 2.56931 2.54423 0.46914 -1.61513 -1.63050 2.57759 0.49332 -0.01910 2.05764 -2.12863 2.09119 -2.11525 -0.01834 -2.09672 -0.01998 2.07694 2.69202 -0.48385 -1.50947 1.59784 0.49820 -2.67768 3.09937 -0.04442 -0.00851 3.13088 -3.10017 0.04449 0.00787 -3.13066 0.00419 -3.14155 -3.13528 0.00216 0.00092 3.14074 -3.13635 0.00348 0.00041 -3.14156 3.13785 -0.00413 3.13944 -0.00159 -0.00032 -3.14135 3.13999 -0.00066 -0.00348 3.13905 3.13931 -0.00285 -0.00546 3.13557 -3.14001 0.00152 0.00197 -3.13969 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0.00044 0.00027 0.00037 0.00019 -0.00018 -0.00010 -0.00010 -0.00003 0.00062 0.00079 -0.00068 -0.00051 -0.00023 -0.00016 -0.00040 -0.00033 0.00011 0.00008 0.00004 0.00001 -0.00002 0.00005 -0.00010 -0.00003 0.00005 -0.00002 0.00008 0.00001 0.00002 0.00002 0.00008 0.00005 0.00006 -0.00037 -0.00012 -0.00012 -0.00010 0.00007 0.00003 0.00001 0.00005 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00004 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00006 0.00002 0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00014 0.00009 0.00006 0.00008 0.00005 0.00003 -0.00002 -0.00003 0.00003 -0.00005 -0.00003 -0.00004 -0.00001 0.00008 0.00008 -0.00008 -0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00004 0.00004 0.00005 -0.00010 0.00000 -0.00004 0.00006 -0.00008 0.00008 0.00000 0.00002 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00009 -0.00007 0.00003 0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00004 -0.00007 0.00004 0.00002 -0.00005 -0.00008 0.00013 0.00017 -0.00021 0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00021 0.00006 -0.00036 -0.00041 -0.00015 -0.00015 -0.00009 0.00006 0.00006 0.00012 0.00001 -0.00004 0.00009 -0.00019 -0.00025 -0.00012 -0.00019 -0.00024 -0.00029 0.00006 0.00000 -0.00004 0.00026 0.00030 0.00024 0.00030 0.00034 0.00028 0.00024 0.00028 0.00021 0.00012 0.00015 0.00012 0.00010 0.00013 0.00010 0.00010 0.00014 0.00011 -0.00023 -0.00028 -0.00024 -0.00023 -0.00028 -0.00024 -0.00023 -0.00028 -0.00024 -0.00036 -0.00024 -0.00028 -0.00016 -0.00023 -0.00012 0.00004 0.00009 -0.00008 -0.00002 0.00007 -0.00039 0.00019 -0.00028 0.00002 0.00000 -0.00003 -0.00005 -0.00008 -0.00020 -0.00005 -0.00017 -0.00066 0.00003 -0.00068 0.00001 0.00003 0.00018 0.00015 0.00031 -0.00080 0.00045 -0.00093 0.00032 -0.00009 -0.00024 0.00039 0.00024 0.00056 0.00065 -0.00014 -0.00005 0.00044 0.00027 0.00035 0.00018 -0.00019 -0.00011 -0.00011 -0.00002 0.00062 0.00079 -0.00059 -0.00042 -0.00020 -0.00014 -0.00036 -0.00030 0.00009 0.00007 0.00003 0.00001 -0.00001 0.00005 -0.00009 -0.00003 0.00004 -0.00002 0.00006 0.00000 2.62994 1.87566 2.40654 2.45354 2.59013 1.97328 2.81098 2.81180 2.78063 2.93102 2.11561 2.08768 2.92885 2.08622 2.11576 2.96365 2.08537 2.08474 2.08497 2.08536 2.88091 2.09625 2.11639 2.67071 2.66087 2.66359 2.06956 2.71394 2.83922 2.70621 2.79269 2.67697 2.07678 2.81411 2.69953 2.66396 2.78696 2.71961 2.68762 2.67845 2.06675 2.65563 2.06693 2.06945 1.91979 1.85357 1.83366 2.00282 2.01120 1.81073 1.94483 1.92984 1.92012 1.97639 1.88260 1.80678 1.93625 1.93774 1.97743 1.92892 1.87747 1.82986 1.94165 1.92975 1.95954 1.92484 1.87890 1.82898 1.92875 1.94034 1.92632 1.96205 1.87810 1.97452 1.88022 1.96093 1.88847 1.90067 1.85368 2.10927 2.10149 2.07193 2.10805 2.11943 2.05570 2.11780 2.04488 2.12049 2.04449 2.09042 2.14827 2.11733 2.05241 2.11344 2.08522 2.09123 2.10674 2.10681 2.12040 2.05597 2.09376 2.08425 2.10517 2.13280 2.07462 2.07577 2.12995 2.07499 2.07825 2.12457 2.06650 2.09212 2.09139 2.06814 2.12366 2.09478 2.06110 2.12730 2.10792 2.09105 2.08421 3.13427 -0.00803 0.00007 3.14152 0.71778 -1.34747 2.84210 2.94490 0.87965 -1.21397 -0.73001 -2.85655 1.33989 -2.95203 1.20462 -0.88212 2.86062 0.77410 -1.26157 -1.28891 2.90776 0.87209 -0.41419 -2.53625 1.66013 1.66806 -0.45400 -2.54081 -2.50712 1.65400 -0.43280 0.44560 -1.62945 2.56943 2.54433 0.46927 -1.61503 -1.63040 2.57773 0.49343 -0.01933 2.05736 -2.12887 2.09096 -2.11553 -0.01858 -2.09696 -0.02026 2.07669 2.69166 -0.48410 -1.50975 1.59768 0.49796 -2.67779 3.09941 -0.04433 -0.00858 3.13086 -3.10009 0.04410 0.00806 -3.13094 0.00421 -3.14155 -3.13531 0.00212 0.00084 3.14055 -3.13640 0.00330 -0.00025 -3.14153 3.13717 -0.00411 3.13947 -0.00140 -0.00017 -3.14104 3.13918 -0.00021 -0.00441 3.13937 3.13922 -0.00310 -0.00507 3.13580 -3.13945 0.00216 0.00183 -3.13974 0.00119 -3.14085 -3.14042 0.00072 3.14122 -0.00045 -0.00036 3.14116 -3.14154 0.00050 -0.00207 3.13997 3.14074 -0.00071 -0.00128 3.14045 -3.14112 0.00027 0.00034 -3.14145 -0.00003 -3.14150 -3.14154 0.00017 0.00003 3.14151 -3.14135 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.001926 0.000362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161456e-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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 20 21 22 22 23 23 24 16 40 17 19 21 41 6 7 10 8 25 26 9 27 28 9 29 30 31 32 11 33 34 12 15 13 35 14 17 16 19 16 36 18 20 22 20 21 23 24 37 24 38 39 1.3917 0.9925 1.2734 1.2983 1.3706 1.0444 1.4876 1.488 1.4715 1.551 1.1195 1.1047 1.5499 1.104 1.1196 1.5683 1.1035 1.1032 1.1033 1.1035 1.5245 1.1093 1.1199 1.4133 1.408 1.4095 1.0952 1.4362 1.5025 1.432 1.4778 1.4166 1.099 1.4892 1.4285 1.4097 1.4748 1.4391 1.4222 1.4174 1.0937 1.4053 1.0938 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 16 21 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 5 5 5 11 11 33 10 10 12 11 11 13 12 12 14 13 13 16 11 11 16 1 1 14 2 2 13 17 17 20 3 3 14 18 18 19 4 4 20 18 18 24 21 21 24 22 22 23 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 40 41 7 10 10 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 12 15 15 13 35 35 14 17 17 16 19 19 16 36 36 14 15 15 13 18 18 20 22 22 14 20 20 19 21 21 20 23 23 24 37 37 24 38 38 23 39 39 110.001 106.1939 105.0557 114.7494 115.2292 103.7446 111.4292 110.5729 110.0164 113.2371 107.8678 103.5223 110.9409 111.0249 113.2943 110.5145 107.5758 104.845 111.2467 110.565 112.2753 110.286 107.6515 104.7928 110.5112 111.1731 110.371 112.4174 107.6048 113.1291 107.726 112.3587 108.2011 108.9028 106.2048 120.8567 120.4022 118.7127 120.7813 121.4324 117.7862 121.3414 117.163 121.4952 117.1425 119.7723 123.0851 121.3156 117.5979 121.0863 119.4786 119.8167 120.7048 120.7104 121.4922 117.7974 119.9634 119.4213 120.6153 122.2041 118.8644 118.9315 122.0399 118.8931 119.0671 121.7194 118.4133 119.8672 119.8272 118.4973 121.6755 120.0211 118.0944 121.8845 120.7761 119.8077 119.4163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 40 40 41 41 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 33 33 34 34 10 10 15 15 10 10 12 12 11 11 35 35 12 12 17 17 12 12 14 14 13 13 19 19 13 13 16 16 11 11 36 36 2 2 13 13 17 17 22 22 17 17 20 20 3 3 14 14 18 18 19 19 4 4 20 20 18 18 37 37 21 21 38 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 14 15 20 23 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 12 15 12 15 12 15 13 35 13 35 16 36 16 36 14 17 14 17 16 19 16 19 2 18 2 18 1 15 1 15 3 20 3 20 1 14 1 14 20 22 20 22 19 21 19 21 24 37 24 37 18 21 18 21 4 23 4 23 24 38 24 38 23 39 23 39 22 39 22 179.5684 -0.4636 0.0243 180.0197 41.1345 -77.1956 162.8459 168.7267 50.3966 -69.5619 -41.8276 -163.6659 76.7651 -169.1278 69.0339 -50.5351 163.9122 44.3668 -72.2662 -73.852 166.6026 49.9696 -23.7461 -145.3335 95.1049 95.5557 -26.0318 -145.5933 -143.6611 94.7514 -24.8101 25.5245 -93.3697 147.2105 145.7737 26.8795 -92.5403 -93.4208 147.6851 28.2653 -1.0946 117.8941 -121.9615 119.8163 -121.195 -1.0507 -120.1334 -1.1447 118.9997 154.2415 -27.7227 -86.4863 91.5494 28.5447 -153.4196 177.5808 -2.5452 -0.4875 179.3865 -177.6264 2.5492 0.451 -179.3734 0.24 -179.9976 -179.6384 0.1239 0.0526 179.9513 -179.6995 0.1992 0.0235 -179.9984 179.7854 -0.2364 179.8767 -0.0909 -0.0183 -179.9859 179.9081 -0.038 -0.1995 179.8543 179.8689 -0.1635 -0.3128 179.6548 -179.9092 0.0868 0.1128 -179.8911 0.0431 -179.9727 -179.9529 0.0313 179.9894 -0.0196 -0.0145 179.9764 -180.0324 -0.0166 -0.0844 179.9314 179.9625 -0.0328 -0.0528 179.9519 -179.9777 0.0118 0.0177 -179.9927 -0.0011 -179.9977 -179.9918 0.0117 -0.0006 179.996 -179.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:8,9,24,22,23,6,7,12,15,10,11,18,13,21,16,20,14,17,19,5,4,1,2,3/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s10;s11;s12;s13;s11;s1s14s15;s2s13;s17;s3s14;s18s19;s4s20;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s22;s23;s24;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.003758 0.000000 2.561505 5.343787 0.000000 5.120461 6.003319 2.561881 0.000000 5.503928 5.710965 7.138634 9.289456 0.000000 6.807338 6.871978 8.565629 10.738747 1.462701 0.000000 6.053151 5.009972 7.241037 9.121038 1.462500 2.321465 0.000000 7.657124 7.383272 9.278069 11.342460 2.335188 1.521549 2.419873 0.000000 7.227070 6.323207 8.502820 10.368884 2.334506 2.420346 1.521600 1.525653 0.000000 4.849820 5.136567 6.463587 8.636314 1.455319 2.425432 2.425332 3.663846 3.663696 0.000000 3.636139 4.189423 4.999011 7.145000 2.448618 3.758160 2.936844 4.762207 4.365778 1.491512 0.000000 4.155157 2.795441 4.767851 6.537041 3.285281 4.578155 3.164772 5.389250 4.674641 2.499944 1.395210 0.000000 3.688081 2.349323 3.602304 5.161615 4.520485 5.890404 4.311736 6.613126 5.757201 3.786654 2.420605 1.400027 0.000000 2.428748 3.603163 2.348368 4.351878 5.023364 6.444800 5.073468 7.210531 6.449695 4.285391 2.793879 2.420851 1.396504 0.000000 2.352484 4.999813 4.188472 6.585038 3.284091 4.576935 3.969798 5.560603 5.243675 2.498352 1.393551 2.416260 2.793702 2.420539 0.000000 1.363603 4.768720 2.794544 5.227518 4.515604 5.885164 4.930764 6.749731 6.225513 3.781586 2.416367 2.792882 2.420772 1.400014 1.395163 0.000000 4.923316 1.224824 4.118963 4.923601 5.636353 6.940019 5.129782 7.529678 6.506848 4.986116 3.769170 2.487092 1.477145 2.494892 4.270808 3.777598 0.000000 5.161147 2.348433 3.602210 3.688292 6.948280 8.306315 6.460400 8.862717 7.786652 6.303071 4.966690 3.823865 2.546086 2.903895 5.158774 4.303712 1.477085 0.000000 2.876003 4.119648 1.224140 2.876381 6.458830 7.895499 6.413473 8.591451 7.736905 5.762529 4.271023 3.777712 2.494957 1.477184 3.769168 2.487151 2.894824 2.494849 0.000000 4.351464 3.602450 2.348407 2.429182 7.285381 8.708157 6.991701 9.316852 8.311590 6.614685 5.158896 4.303707 2.903878 2.546093 4.966631 3.823911 2.494748 1.396333 1.477153 0.000000 5.226938 4.767852 2.794347 1.363652 8.647239 10.080955 8.337829 10.656297 9.614663 7.993285 6.525059 5.703648 4.303722 3.823830 6.219577 4.973074 3.777548 2.420759 2.486971 1.400044 0.000000 6.536565 2.793968 4.767729 4.155175 8.073319 9.378237 7.431346 9.851124 8.691396 7.472742 6.219656 4.973067 3.823866 4.303733 6.524944 5.703646 2.487019 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1.094369 3.317382 2.156233 2.862181 2.803861 2.810044 3.686077 4.384098 3.671949 4.377384 4.460233 5.680935 5.618644 6.156644 7.460370 6.662921 8.227643 7.878800 3.775089 4.158042 0.000000 6.587289 4.545501 7.571881 9.302492 2.133296 2.714638 1.097753 2.943184 2.149395 2.628468 3.177097 3.075796 4.295268 5.295081 4.434228 5.351273 4.900733 6.316664 6.625143 7.034691 8.398404 7.166531 9.049680 8.504725 2.656774 3.768713 1.786736 0.000000 8.686459 7.953250 10.259608 12.268706 3.247686 2.175876 3.185625 1.094724 2.182427 4.433346 5.624679 6.150255 7.421225 8.127749 6.526900 7.732723 8.235825 9.612405 9.518374 10.167663 11.519296 10.522723 12.283558 11.829053 2.341850 2.757265 4.145783 3.410063 0.000000 7.761861 8.163117 9.526917 11.668958 2.878242 2.168663 3.158314 1.096343 2.158886 4.253831 5.272562 6.043847 7.186203 7.612859 5.839671 7.011035 8.192257 9.454549 8.955416 9.782649 11.085132 10.500337 11.983939 11.718252 3.016709 2.362275 3.862548 3.885346 1.771042 0.000000 7.119072 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0.93297 0.87948 0.72528 0.12451 0.10822 0.15833 1.17416 0.81370 0.74279 0.46447 0.91198 0.92552 0.83937 -0.00997 -0.11388 0.23209 1.17438 0.81379 0.77616 0.29104 0.94288 0.83071 0.79051 0.02729 0.03540 0.16973 1.17432 0.81396 0.75181 0.55252 0.91843 0.95483 0.76568 0.07137 0.20731 0.21235 1.17432 0.81402 0.75351 0.54170 0.94563 0.91624 0.78149 0.18046 0.02979 0.22842 1.17439 0.81407 0.75773 0.51809 0.93385 0.93574 0.75101 0.03446 0.05898 0.21523 0.52160 0.29012 0.52132 0.24579 0.52039 0.23347 0.52165 0.28713 0.51923 0.26444 0.51948 0.24619 0.51948 0.24624 0.51917 0.26248 0.52003 0.25890 0.51891 0.27289 0.51359 0.18607 0.51740 0.24103 0.51459 0.19527 0.51367 0.21990 0.51926 0.23618 0.49345 0.14406 0.46877 0.13987 -4.3985 -0.2844 0.7071 4.4640 -124.0229 -135.9274 -140.4530 14.8640 -1.3724 -5.2602 9.4449 -2.4597 -6.9852 14.8640 -1.3724 -5.2602 -1.6322 -51.6200 0.7231 -9.8607 73.0381 17.6989 6.3566 -6.1929 1.1878 -0.5364 -9979.7353 -1956.0642 -545.2213 302.0524 -23.5152 215.2317 -16.5267 6.5487 14.9321 -1961.1705 -1872.4484 -464.7761 -46.8102 -2.1456 -5.3343 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 0 306.2075999999998 AuxInfo=1/0/N:8,9,24,22,23,6,7,12,15,10,11,18,13,21,16,20,14,17,19,5,4,1,2,3/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s10;s11;s12;s13;s11;s1s14s15;s2s13;s17;s3s14;s18s19;s4s20;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s22;s23;s24;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.115937 0.000000 2.668948 5.525889 0.000000 5.174687 6.114449 2.505835 0.000000 5.107581 6.471079 7.221247 9.475911 0.000000 6.435477 7.620406 8.636424 10.906371 1.487571 0.000000 5.410780 6.778778 7.440165 9.643887 1.488001 2.361559 0.000000 6.892244 8.794137 9.267112 11.622129 2.390567 1.550994 2.470384 0.000000 6.265956 8.322603 8.538422 10.845201 2.386351 2.472152 1.549853 1.568296 0.000000 4.974055 5.160079 6.685331 8.755299 1.471502 2.492189 2.499210 3.757114 3.757780 0.000000 3.725309 4.214082 5.186432 7.232215 2.500351 3.831824 3.168976 4.882984 4.550527 1.524495 0.000000 4.215046 2.800802 4.909416 6.578094 3.775525 5.030209 4.259097 6.152251 5.748829 2.555704 1.413299 0.000000 3.725869 2.415220 3.716300 5.188476 4.925460 6.271227 5.294214 7.289068 6.748912 3.853817 2.454179 1.409495 0.000000 2.439063 3.715876 2.432024 4.355703 5.169850 6.585531 5.501140 7.419984 6.799034 4.403681 2.879796 2.480924 1.436153 0.000000 2.429839 5.048341 4.367070 6.673027 2.884646 4.271300 3.444840 5.027992 4.576665 2.545442 1.408045 2.427356 2.811198 2.475721 0.000000 1.391696 4.862603 2.953223 5.304873 4.285023 5.684654 4.667389 6.369157 5.782538 3.856862 2.462271 2.823468 2.447400 1.432041 1.416601 0.000000 5.001299 1.273445 4.252446 4.980036 6.231602 7.514496 6.535667 8.596515 8.043777 5.037673 3.801622 2.485484 1.502460 2.564072 4.312190 3.846090 0.000000 5.237677 2.412576 3.699831 3.736587 7.475724 8.819038 7.723156 9.827050 9.188651 6.372719 5.014825 3.831412 2.561601 2.948673 5.215609 4.379755 1.489161 0.000000 2.923736 4.228271 1.298332 2.878873 6.616885 8.040969 6.870107 8.817548 8.123694 5.880929 4.357132 3.822452 2.520768 1.477827 3.847994 2.558365 2.954904 2.539843 0.000000 4.395236 3.690932 2.389403 2.454340 7.614843 9.021566 7.843610 9.901989 9.203768 6.694191 5.209579 4.313364 2.904730 2.543146 5.017082 3.878350 2.526485 1.428500 1.474768 0.000000 5.303397 4.880796 2.803310 1.370606 8.992445 10.410975 9.180880 11.244016 10.499630 8.115811 6.618963 5.752499 4.343786 3.854158 6.315829 5.068210 3.837491 2.469485 2.511635 1.439136 0.000000 6.622544 2.850408 4.854952 4.212265 8.714198 10.016229 8.933425 11.068872 10.430950 7.540955 6.271230 4.987720 3.853023 4.358363 6.588601 5.789283 2.503452 1.409695 3.826982 2.465551 2.842159 0.000000 6.684246 5.101109 4.225133 2.399241 10.046032 11.442572 10.220487 12.345295 11.604154 9.060545 7.614868 6.576544 5.209213 5.019466 7.493189 6.331953 4.326747 2.837663 3.816292 2.476367 1.422225 2.454032 0.000000 7.236668 4.266927 5.056486 3.685364 9.917177 11.260157 10.104737 12.259960 11.566773 8.804677 7.461001 6.253246 5.007653 5.212682 7.601616 6.623976 3.805944 2.446191 4.316642 2.842176 2.448990 1.417384 1.405307 0.000000 7.240505 7.556892 9.264868 11.423211 2.164044 1.119521 2.774819 2.201725 3.028241 2.722066 4.211643 5.198260 6.541166 7.071035 4.940082 6.345112 7.636688 9.024100 8.546123 9.391552 10.811943 10.126923 11.746056 11.433407 0.000000 6.552070 7.922454 8.790807 11.078878 2.142032 1.104747 3.330566 2.231163 3.393160 2.845954 4.120347 5.329360 6.533962 6.797777 4.475193 5.861413 7.790832 9.071619 8.234078 9.239734 10.614398 10.278455 11.662811 11.506233 1.797982 0.000000 4.638271 6.418997 6.578028 8.764596 2.146424 3.334301 1.103975 3.401021 2.230257 2.855138 2.959026 3.959912 4.759457 4.796733 2.961290 3.968519 6.022988 7.080325 6.074298 7.083127 8.364904 8.319668 9.438695 9.412250 3.825930 4.186034 0.000000 6.200688 6.568264 7.981305 10.031482 2.159409 2.765663 1.119596 3.012714 2.207199 2.725882 3.518663 4.331445 5.456094 5.908093 4.129452 5.303891 6.517458 7.782045 7.275765 8.082720 9.442365 8.884191 10.368078 10.114591 2.718902 3.817909 1.794079 0.000000 7.980961 9.518556 10.320391 12.645514 3.301582 2.205411 3.238111 1.103526 2.233686 4.540564 5.789504 6.981459 8.184704 8.414010 6.063119 7.418514 9.426824 10.708293 9.827958 10.862184 12.222293 11.905243 13.283843 13.133907 2.380769 2.820978 4.235892 3.479604 0.000000 6.827576 9.409055 9.344854 11.775518 2.945077 2.196523 3.221662 1.103199 2.208236 4.331853 5.317427 6.674040 7.717980 7.677593 5.215592 6.495542 9.101983 10.260561 9.025012 10.208099 11.506797 11.555818 12.677979 12.693180 3.058848 2.414857 3.967862 3.965688 1.781325 0.000000 5.841568 8.729868 8.227883 10.596252 2.924906 3.207749 2.194922 2.209414 1.103319 4.316526 4.839756 6.096857 6.929237 6.747978 4.534928 5.599618 8.297422 9.319721 7.977595 9.164896 10.388343 10.617415 11.570384 11.666095 3.968218 3.935709 2.420331 3.069570 2.970986 2.334937 0.000000 7.145988 8.857700 9.309542 11.542880 3.305804 3.256209 2.203470 2.235461 1.103522 4.553139 5.367695 6.443976 7.450171 7.573151 5.492789 6.645002 8.657485 9.810236 8.868940 9.882934 11.167124 10.997096 12.224030 12.140975 3.519477 4.246661 2.804957 2.395200 2.407498 2.959643 1.780888 0.000000 5.385232 5.471074 7.086366 9.131552 2.095188 2.610612 3.415570 4.073680 4.448328 1.109289 2.147336 3.027242 4.284068 4.844203 3.054381 4.313004 5.402945 6.733627 6.290339 7.077950 8.487246 7.868137 9.410932 9.134266 2.815537 2.529583 3.871498 3.673450 4.804762 4.510182 4.993688 5.300827 0.000000 5.816956 4.877830 7.273367 9.169875 2.161804 2.897814 2.738812 4.144273 4.074433 1.119942 2.164391 2.675753 4.068935 4.895952 3.414430 4.601404 5.009083 6.436638 6.341473 6.964016 8.400606 7.475331 9.216981 8.807431 2.689559 3.426250 3.179282 2.485618 4.727085 4.920210 4.818845 4.647986 1.782749 0.000000 5.309746 2.410780 5.842829 7.280582 4.152529 5.223021 4.613933 6.446471 6.129335 2.791951 2.193423 1.095159 2.150637 3.454429 3.433105 3.918070 2.631776 4.113006 4.671103 4.895640 6.311837 5.041186 6.946561 6.405969 5.156501 5.551648 4.488154 4.435601 7.150236 7.088961 6.640139 6.722603 3.168174 2.491607 0.000000 2.689245 6.114453 5.064562 7.483813 2.496214 3.752217 3.110471 4.297822 3.929316 2.710652 2.150360 3.411618 3.909849 3.477359 1.098974 2.195939 5.410173 6.295851 4.749853 6.013017 7.254346 7.677148 8.485456 8.660682 4.607793 3.906634 2.742685 4.018772 5.381345 4.320918 3.742425 4.932861 3.152611 3.718726 4.329914 0.000000 7.347413 2.505350 5.814541 5.305898 8.829288 10.053727 9.055151 11.172622 10.587839 7.574247 6.451977 5.079127 4.175197 4.972149 6.984761 6.372163 2.684128 2.157440 4.695177 3.445104 3.935667 1.093674 3.452523 2.198432 10.044351 10.333994 8.536803 8.883376 11.940079 11.737266 10.882646 11.104968 7.871935 7.362225 4.893579 8.083707 0.000000 7.439972 6.177771 4.853617 2.600638 11.062508 12.470256 11.217163 13.339890 12.571604 10.111617 8.648981 7.647911 6.268348 5.976123 8.449846 7.228211 5.420337 3.931193 4.674570 3.455509 2.164301 3.455782 1.093773 2.189756 12.802231 12.680715 10.401510 11.390097 14.293731 13.640970 12.488999 13.189630 10.458997 10.292812 8.038263 9.408660 4.374417 0.000000 8.331610 4.927585 6.126382 4.561590 10.872438 12.189782 11.047598 13.219206 12.530273 9.717646 8.424145 7.163049 5.983068 6.281729 8.640601 7.700517 4.681488 3.437116 5.411715 3.937278 3.438503 2.179765 2.164683 1.095102 12.304936 12.442538 10.377924 10.993512 14.064434 13.687641 12.668085 13.071747 10.029293 9.647748 7.205597 9.710105 2.536121 2.521033 0.000000 0.992548 6.828905 3.628252 6.127555 4.745466 5.970435 5.067265 6.282386 5.715519 4.874001 3.857541 4.640086 4.413752 3.268483 2.453539 1.966443 5.788623 6.155653 3.907225 5.374137 6.294958 7.553277 7.676742 8.212619 6.872297 6.051290 4.366220 5.979058 7.381175 6.100812 5.186730 6.635694 5.260108 5.810972 5.722250 2.278991 8.233312 8.427850 9.306882 0.000000 4.196182 6.082058 1.552999 1.044408 8.713653 10.138643 8.893161 10.794154 10.027187 8.094541 6.575480 6.092134 4.761358 3.712362 5.873522 4.471648 4.858622 3.848237 2.271777 2.428616 1.941080 4.634062 3.247931 4.389993 10.721821 10.296769 8.005518 9.363586 11.837405 10.893113 9.722285 10.756592 8.479644 8.598338 6.906545 6.611055 5.705093 3.610284 5.360864 5.128779 0.000000 0.5981971 0.1095302 0.0959022 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= 261 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13021 LenP2D= 40984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.38D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.05721145121 -1088.19099911445 -0.133787663242 -1088.32483015937 -0.133831044919 -1087.49681006766 0.828020091704 -1088.38770356440 -0.890893496741 -1088.46020469813 -0.072501133729 -1088.46320649087 -0.003001792737 -1088.46352111424 -0.000314623368 -1088.46353932827 -0.000018214031 -1088.46355436749 -0.000015039222 -1088.46361184258 -0.000057475084 -1088.46362702209 -0.000015179511 -1088.46362329143 0.000003730660 -1088.46362734968 -0.000004058254 -1088.46362750943 -0.000000159754 -1088.46362751047 -0.000000001030 -1088.46362751061 -0.000000000142 -1088.46362751065 -0.000000000040 -1088.46362751069 -0.000000000044 -1088.46362751 19 1.085172059413e+03 -6.489998800373e+03 2.341605590404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. -1.73048636e+00 -1.11881212e-01 2.78200402e-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 8 8 8 8 7 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 1 1 0.025622145 -0.010156675 -0.006778479 -0.024966256 0.063824259 0.016264889 0.035474991 -0.076854236 -0.020865508 0.034459004 0.012952481 -0.004753093 0.007972180 -0.008877414 0.002130005 -0.008893279 -0.006714192 -0.003882272 0.000891274 0.003300128 -0.016356394 -0.018639660 -0.000896464 -0.004831488 -0.000033880 0.009775201 -0.014561860 -0.002696642 -0.012676612 0.008480916 -0.005048979 -0.001560114 0.002586937 0.003689916 0.007903042 0.002746153 -0.008399538 0.005486308 0.002236741 0.024632064 -0.008926076 -0.006766655 -0.007077376 0.007024370 0.002759650 -0.015283471 -0.005385994 0.001471609 0.017368016 -0.038209730 -0.010143605 -0.000913718 0.011257142 0.002289064 -0.024258534 0.063274403 0.016242098 -0.018303029 -0.013147987 0.001486657 0.012167994 -0.009611989 -0.004227749 -0.005136775 0.012518509 0.003228372 0.016366353 0.009852122 -0.001601992 0.005413732 0.001595016 -0.000844047 -0.000891621 0.007236656 0.012313475 -0.000441143 -0.006309630 0.003994663 0.007333181 -0.002230254 0.002671165 0.004211487 0.008843208 0.010129246 -0.005870166 0.002248110 0.001490772 -0.003395370 -0.003197633 -0.001459607 0.002184684 -0.000168417 -0.004289840 0.000892380 0.005942675 -0.002130351 -0.004449611 -0.005288526 0.000522947 -0.000499164 0.012301768 0.008069911 0.001693023 0.005243310 0.000878424 -0.005021555 -0.004996930 -0.000294993 -0.007035536 0.002206047 0.001838725 0.003689929 -0.005026940 -0.001648504 0.004062815 0.004056787 -0.000106927 -0.012406651 -0.012372172 0.000211799 -0.028463213 -0.024233556 0.001499146 0.076854236 0.015251975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.49681053400 -1088.49685034881 -0.000039814805 -1088.49684386171 0.000006487095 -1088.49685084356 -0.000006981852 -1088.49685112698 -0.000000283415 -1088.49685114165 -0.000000014675 -1088.49685114439 -0.000000002733 -1088.49685114456 -0.000000000170 -1088.49685114463 -0.000000000072 -1088.49685114463 -0.000000000004 -1088.49685114 10 1.083300839469e+03 -6.398465100757e+03 2.297005058651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. (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 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 -18.811569 -18.778622 -18.767456 -18.760016 -14.003861 -10.003597 -9.997964 -9.997651 -9.984937 -9.942482 -9.941960 -9.941758 -9.940385 -9.934140 -9.932703 -9.928842 -9.927729 -9.926649 -9.926519 -9.921116 -9.919992 -9.918012 -9.904359 -9.904191 -0.995642 -0.979396 -0.953536 -0.945100 -0.863217 -0.810097 -0.794753 -0.747734 -0.721276 -0.702018 -0.697233 -0.690071 -0.664460 -0.641475 -0.618152 -0.605366 -0.577680 -0.563425 -0.538803 -0.531625 -0.527194 -0.510409 -0.498850 -0.474950 -0.467031 -0.457421 -0.445745 -0.437753 -0.434777 -0.428883 -0.417713 -0.407278 -0.401142 -0.398151 -0.388285 -0.381282 -0.374875 -0.374183 -0.365692 -0.362785 -0.350305 -0.345360 -0.344421 -0.340351 -0.337564 -0.334949 -0.325204 -0.317541 -0.312728 -0.307750 -0.302988 -0.302072 -0.293266 -0.287392 -0.250680 -0.244657 -0.221378 -0.221259 -0.210570 -0.208132 -0.182012 -0.138477 -0.087450 -0.060720 -0.039491 0.000007 0.009451 0.019506 0.061375 0.073529 0.080479 0.081930 0.086803 0.090706 0.102490 0.103235 0.113965 0.121930 0.124056 0.131042 0.132445 0.135135 0.142551 0.144646 0.150757 0.164592 0.167079 0.171845 0.175208 0.178270 0.187791 0.192071 0.199456 0.201930 0.204394 0.210775 0.216367 0.224725 0.226682 0.234686 0.240607 0.244633 0.247402 0.253103 0.256497 0.265546 0.269648 0.275192 0.279724 0.281205 0.284100 0.287274 0.292502 0.294885 0.302251 0.309350 0.312910 0.322110 0.329866 0.334879 0.337700 0.343328 0.350891 0.354793 0.356184 0.363995 0.366547 0.371348 0.374405 0.377007 0.378381 0.382415 0.385476 0.390143 0.394988 0.397448 0.404385 0.410325 0.424554 0.433618 0.438068 0.444226 0.452272 0.464486 0.470006 0.480839 0.482476 0.489592 0.498768 0.506297 0.514123 0.519857 0.524741 0.541229 0.543169 0.575571 0.581469 0.583439 0.587567 0.594305 0.615518 0.627975 0.638975 0.655892 0.666977 0.670742 0.692672 0.709817 0.718761 0.735009 0.739249 0.760090 0.763959 0.781806 0.813316 0.819962 0.829424 0.832756 0.839731 0.858754 0.868650 0.881427 0.897907 0.906386 0.918706 0.922186 0.942386 0.956867 0.964289 0.971116 0.980643 0.991283 0.995472 1.009383 1.017953 1.029265 1.040353 1.057611 1.066507 1.081190 1.089882 1.102210 1.117007 1.127853 1.144129 1.146009 1.153379 1.158782 1.171970 1.179629 1.193283 1.212403 1.231864 1.239651 1.271911 1.313985 1.328671 1.384254 1.416620 1.448382 1.494081 1.553605 1.649088 1.713001 1.733371 1.770332 22.241337 22.435735 22.489459 22.504314 22.547906 22.557851 22.577427 22.591765 22.602416 22.608237 22.639023 22.654788 22.668740 22.701189 22.707884 22.725112 22.735562 22.779449 22.789888 31.525484 41.502779 41.531391 41.548392 41.564383 29.116197 29.115716 29.116781 29.117054 22.048990 15.954691 15.955314 15.954048 15.955290 15.956964 15.952095 15.954322 15.952210 15.951813 15.951383 15.958381 15.955541 15.952191 15.958250 15.954112 15.952235 15.953740 15.958467 15.957843 2.559743 2.448718 2.596315 2.700271 1.681612 1.600555 1.561425 1.554634 1.548492 1.771877 1.661561 1.781021 1.449588 1.638869 1.662891 1.611604 1.598139 1.731169 1.691748 1.370576 1.502760 1.545933 1.416199 1.540209 1.466488 1.686516 1.003084 1.335983 1.452082 1.441380 1.298975 1.155314 1.284648 1.466633 1.587276 1.481227 1.708404 1.574446 1.506851 1.482059 1.271767 1.502836 1.670325 1.530458 1.698263 1.556270 1.670592 1.827794 1.299272 1.486756 2.206155 1.486472 1.610676 1.130902 1.609249 1.216857 1.922218 2.289125 2.460846 1.744820 1.647866 1.866831 1.777924 1.470675 1.704964 1.700888 1.990578 1.505538 1.172738 1.183967 1.585198 1.676594 1.359198 1.477751 1.375315 1.539705 1.625622 1.313370 1.279844 1.507015 1.491543 1.283225 1.485214 1.891387 1.528014 1.453146 1.829314 1.427183 1.678824 1.742123 2.048732 1.711435 1.314210 1.640325 1.387584 1.383166 1.694541 1.704365 1.463810 1.322781 1.463906 1.858357 1.176531 1.249715 1.586187 1.381446 1.515637 1.546627 1.675971 1.487226 1.474776 1.892451 1.809997 1.778159 1.652466 1.703725 1.376154 1.713677 1.960065 1.760215 1.957823 1.966319 1.847818 1.377492 1.751210 1.786349 1.666783 1.669695 1.899931 1.510358 1.605167 2.130785 1.808258 1.883646 2.317859 1.676953 2.285986 2.155132 1.683622 2.933242 2.632396 2.201177 1.997357 2.079383 2.314761 2.216640 2.902643 2.260770 1.657560 2.084193 2.019899 2.129465 1.978817 2.189929 1.825136 2.441604 2.624175 1.910358 1.779014 2.890419 3.122277 2.125147 2.507497 2.705056 2.209098 2.718174 2.675398 2.629582 2.493256 2.307558 2.605593 2.570482 2.581065 2.371404 2.395672 2.585056 2.557606 2.568105 2.459197 2.343596 2.919381 2.762901 2.644531 2.886272 2.725404 2.649335 2.703674 2.896598 2.787877 2.821475 2.843381 2.866130 2.665927 2.857738 2.819577 2.822951 2.731703 2.833427 2.750645 2.615523 2.663716 2.858687 2.785886 2.920905 2.685887 2.943513 2.677721 2.684714 2.686891 3.084189 2.973714 3.087607 3.107684 2.851838 2.828591 3.278447 2.924024 3.042173 2.950766 2.899421 3.240736 3.528010 5.168187 5.169770 5.171104 5.146053 57.413909 57.408655 57.409564 57.413158 57.410196 57.410066 57.410372 57.397701 57.407027 57.408273 57.398543 57.397381 57.374128 57.395321 57.399159 57.393753 57.399025 57.384370 57.382430 80.073203 105.845478 105.844657 105.846808 105.839817 1.083300839469D+03 PT10202.500S 2017-07-23T19:53:15.000+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 O O O O N 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 H H -0.366814 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85934 0.95636 0.89817 1.14768 1.07409 1.22220 0.33213 0.30607 0.44511 1.13254 0.85914 0.97594 0.87015 1.33546 1.04006 0.98588 0.42003 0.25814 0.31719 1.13249 0.85921 0.96455 0.89948 1.29821 1.05487 1.02297 0.43079 0.28118 0.34895 1.13231 0.85941 0.94880 0.89794 1.21621 1.06096 1.17593 0.38368 0.28750 0.42875 1.15944 0.83084 0.83440 0.75218 0.91241 1.18555 0.90519 0.09754 0.38638 0.06226 1.17436 0.81420 0.73381 0.62473 0.78183 0.93538 0.90315 0.05094 0.21242 0.13267 1.17436 0.81421 0.73274 0.63168 0.91485 0.89502 0.81329 0.12839 0.16630 0.08969 1.17431 0.81425 0.72568 0.62024 0.89822 0.92470 0.83010 0.15940 0.21867 0.07231 1.17431 0.81425 0.72599 0.62064 0.84993 0.91476 0.88811 0.09664 0.21513 0.15087 1.17428 0.81413 0.72813 0.68530 0.84015 0.92535 0.88880 0.06649 0.23754 0.14615 1.17443 0.81386 0.76095 0.40217 0.91802 0.87115 0.78375 -0.16179 -0.21313 0.09283 1.17432 0.81387 0.74541 0.62470 0.91099 0.91095 0.80891 0.20527 0.23615 0.22201 1.17436 0.81367 0.75004 0.50084 0.92477 0.87000 0.80628 -0.02282 -0.18038 0.07994 1.17426 0.81375 0.74240 0.50964 0.89598 0.88755 0.84729 -0.07805 -0.09365 0.12759 1.17429 0.81393 0.73991 0.61604 0.91871 0.89449 0.83019 0.11628 0.25587 0.26188 1.17445 0.81376 0.77202 0.35761 0.96380 0.77978 0.78107 -0.02207 0.03722 0.14452 1.17455 0.81359 0.78288 0.40637 0.93538 0.81979 0.73248 0.33749 0.12388 0.16125 1.17434 0.81370 0.75153 0.48817 0.91546 0.88312 0.81390 -0.07830 -0.17735 0.07680 1.17454 0.81364 0.78156 0.36905 0.93683 0.81499 0.74248 0.08127 0.10409 0.14675 1.17422 0.81378 0.73925 0.50342 0.89814 0.89248 0.85289 -0.02598 -0.02186 0.16309 1.17446 0.81382 0.77470 0.34153 0.94800 0.80089 0.77559 0.01847 0.06739 0.14636 1.17436 0.81399 0.75180 0.57399 0.90966 0.90547 0.80237 0.06756 0.20907 0.21539 1.17437 0.81405 0.75396 0.55469 0.93635 0.87685 0.80573 0.16312 0.08509 0.18958 1.17443 0.81410 0.75778 0.53156 0.93660 0.87946 0.78312 0.06705 0.07724 0.17149 0.51319 0.30388 0.51697 0.25444 0.51730 0.24664 0.51230 0.29326 0.51483 0.27147 0.51611 0.25536 0.51614 0.25569 0.51459 0.27112 0.50997 0.25169 0.50963 0.28048 0.50835 0.19260 0.50527 0.21724 0.51013 0.19878 0.51004 0.22778 0.51489 0.24574 0.48297 0.15326 0.43521 0.17813 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 O O O O N 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 H H -0.373516 -0.194547 -0.292711 -0.391493 -0.126191 -0.363505 -0.360536 -0.437876 -0.450639 -0.506326 0.557749 -0.652591 0.283290 0.173219 -0.621589 0.197841 -0.287658 0.338644 0.034813 0.010567 0.138785 -0.423650 -0.353793 -0.192831 0.182931 0.228588 0.236063 0.194446 0.213691 0.228534 0.228168 0.214286 0.238331 0.209891 0.299056 0.277490 0.291089 0.262174 0.239375 0.363771 0.386656 0.00000 -2.24679346e+00 1.96387391e-01 8.93111980e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7108 0.4992 0.2270 5.7370 -114.5384 -144.5294 -142.1778 11.8707 6.8091 -3.6092 19.2101 -10.7809 -8.4292 11.8707 6.8091 -3.6092 -28.1839 -61.4469 1.3160 -25.5043 61.4607 31.3183 -20.1923 -19.8886 -7.7839 -13.7172 -11005.9440 -1509.3120 -891.6761 216.1466 -24.6054 -18.1373 -354.6461 -235.6341 -366.3544 -2210.3283 -2175.9214 -411.9921 -100.3396 -16.9348 -18.1957 0 -1088.4968511 6.652E-9 2.388E-5 14.2822428,-8.0153282,-6.2669145,8.8255502,5.0624073,-2.6833392 C01 [X(C19H17N1O4)] -2.2467935 0.1963874 0.0893112 @ 0.000035564 0.000003548 -0.000011538 -0.000009990 0.000062292 0.000016447 0.000004417 -0.000075689 -0.000031103 -0.000016126 -0.000006642 -0.000010839 -0.000023999 0.000051629 0.000010943 0.000064642 -0.000021249 -0.000022308 0.000004239 -0.000024972 0.000018699 -0.000022675 -0.000008750 -0.000012882 -0.000024651 -0.000007907 0.000000420 -0.000025515 -0.000023631 -0.000008998 0.000005361 0.000001153 0.000018749 -0.000047590 -0.000003522 0.000000146 0.000019936 -0.000006295 -0.000014234 0.000033037 -0.000007833 0.000001863 0.000037564 -0.000014228 -0.000063116 -0.000057408 -0.000001424 0.000018740 0.000007084 -0.000084089 0.000036616 0.000000317 0.000022923 -0.000004214 -0.000029267 0.000121916 0.000007135 -0.000018628 -0.000026344 0.000001761 -0.000003425 -0.000001950 -0.000003298 0.000001812 0.000007882 0.000006017 0.000013843 0.000014079 0.000008956 -0.000001383 -0.000010575 0.000001667 -0.000008008 0.000004184 0.000011199 0.000002207 -0.000005599 0.000002055 0.000007779 0.000011955 0.000005175 0.000011613 0.000013051 0.000007226 0.000001578 0.000003009 -0.000004572 0.000001091 0.000000892 -0.000007680 0.000007875 0.000001869 0.000000090 0.000000283 0.000008144 -0.000000031 0.000001399 -0.000011334 -0.000000377 -0.000003994 0.000000651 -0.000006060 0.000008271 -0.000003332 0.000008098 -0.000012484 -0.000002915 0.000015073 -0.000003695 -0.000001923 0.000010332 0.000000290 0.000001690 -0.000000039 0.000001718 0.000002019 0.000010145 -0.000012340 0.000006831 -0.000010575 0.000049259 0.000010485 -0.000005690 306.2075999999998 AuxInfo=1/0/N:8,9,24,22,23,6,7,12,15,10,11,18,13,21,16,20,14,17,19,5,4,1,2,3/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s10;s11;s12;s13;s11;s1s14s15;s2s13;s17;s3s14;s18s19;s4s20;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s22;s23;s24;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000147675 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:8,9,24,22,23,6,7,12,15,10,11,18,13,21,16,20,14,17,19,5,4,1,2,3/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s10;s11;s12;s13;s11;s1s14s15;s2s13;s17;s3s14;s18s19;s4s20;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s22;s23;s24;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30954.inp" -scrdir="/scratch/" chk=000147675-Freq.chk nprocshared=4 mem=3GB #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 000147675 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 16 16 16 16 14 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 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 (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| 0.000217 0.000053 0.113048 0.026779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.082488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.6623834223 274 644 274 85 85 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 41 41 41 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 0 306.2075999999998 AuxInfo=1/0/N:8,9,24,22,23,6,7,12,15,10,11,18,13,21,16,20,14,17,19,5,4,1,2,3/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s10;s11;s12;s13;s11;s1s14s15;s2s13;s17;s3s14;s18s19;s4s20;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s22;s23;s24;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.115937 0.000000 2.668948 5.525889 0.000000 5.174687 6.114448 2.505835 0.000000 5.107580 6.471079 7.221247 9.475910 0.000000 6.435476 7.620406 8.636424 10.906371 1.487571 0.000000 5.410779 6.778778 7.440164 9.643886 1.488001 2.361559 0.000000 6.892243 8.794137 9.267112 11.622128 2.390567 1.550994 2.470384 0.000000 6.265956 8.322603 8.538423 10.845200 2.386352 2.472151 1.549854 1.568296 0.000000 4.974055 5.160080 6.685332 8.755299 1.471502 2.492189 2.499210 3.757114 3.757780 0.000000 3.725309 4.214082 5.186431 7.232214 2.500351 3.831825 3.168975 4.882984 4.550527 1.524496 0.000000 4.215046 2.800802 4.909416 6.578093 3.775524 5.030209 4.259097 6.152251 5.748829 2.555704 1.413299 0.000000 3.725869 2.415220 3.716300 5.188475 4.925460 6.271227 5.294213 7.289068 6.748912 3.853818 2.454178 1.409495 0.000000 2.439063 3.715876 2.432024 4.355703 5.169849 6.585530 5.501139 7.419984 6.799034 4.403681 2.879795 2.480925 1.436153 0.000000 2.429838 5.048342 4.367071 6.673027 2.884646 4.271299 3.444839 5.027992 4.576664 2.545443 1.408045 2.427357 2.811199 2.475721 0.000000 1.391696 4.862602 2.953223 5.304873 4.285022 5.684654 4.667388 6.369157 5.782538 3.856863 2.462271 2.823468 2.447400 1.432040 1.416601 0.000000 5.001299 1.273445 4.252445 4.980035 6.231601 7.514496 6.535666 8.596514 8.043776 5.037672 3.801621 2.485483 1.502459 2.564072 4.312190 3.846090 0.000000 5.237678 2.412575 3.699831 3.736587 7.475724 8.819039 7.723156 9.827050 9.188651 6.372719 5.014825 3.831412 2.561601 2.948673 5.215610 4.379755 1.489162 0.000000 2.923736 4.228271 1.298332 2.878872 6.616885 8.040969 6.870107 8.817548 8.123694 5.880929 4.357132 3.822452 2.520768 1.477827 3.847994 2.558365 2.954904 2.539844 0.000000 4.395236 3.690931 2.389402 2.454340 7.614843 9.021565 7.843610 9.901989 9.203769 6.694191 5.209579 4.313364 2.904729 2.543146 5.017082 3.878350 2.526485 1.428500 1.474767 0.000000 5.303397 4.880796 2.803310 1.370605 8.992445 10.410975 9.180879 11.244016 10.499630 8.115811 6.618963 5.752500 4.343786 3.854159 6.315829 5.068210 3.837491 2.469485 2.511635 1.439137 0.000000 6.622544 2.850408 4.854952 4.212265 8.714197 10.016228 8.933424 11.068872 10.430950 7.540954 6.271229 4.987720 3.853022 4.358363 6.588602 5.789282 2.503452 1.409694 3.826982 2.465551 2.842159 0.000000 6.684246 5.101108 4.225133 2.399241 10.046031 11.442572 10.220486 12.345295 11.604154 9.060545 7.614867 6.576544 5.209213 5.019466 7.493189 6.331953 4.326747 2.837662 3.816292 2.476367 1.422225 2.454032 0.000000 7.236668 4.266927 5.056486 3.685364 9.917176 11.260157 10.104737 12.259960 11.566773 8.804678 7.461000 6.253247 5.007653 5.212682 7.601617 6.623976 3.805944 2.446191 4.316642 2.842177 2.448990 1.417385 1.405307 0.000000 7.240505 7.556893 9.264868 11.423211 2.164044 1.119521 2.774819 2.201725 3.028241 2.722066 4.211643 5.198260 6.541166 7.071035 4.940081 6.345112 7.636688 9.024101 8.546123 9.391552 10.811943 10.126923 11.746056 11.433407 0.000000 6.552070 7.922454 8.790807 11.078878 2.142033 1.104747 3.330566 2.231164 3.393161 2.845954 4.120348 5.329361 6.533963 6.797777 4.475193 5.861414 7.790832 9.071620 8.234079 9.239734 10.614399 10.278455 11.662811 11.506233 1.797982 0.000000 4.638271 6.418997 6.578028 8.764596 2.146424 3.334300 1.103974 3.401020 2.230257 2.855138 2.959026 3.959913 4.759458 4.796733 2.961290 3.968519 6.022988 7.080326 6.074298 7.083127 8.364904 8.319668 9.438695 9.412250 3.825930 4.186034 0.000000 6.200688 6.568264 7.981305 10.031481 2.159410 2.765663 1.119596 3.012714 2.207199 2.725882 3.518663 4.331445 5.456094 5.908093 4.129452 5.303891 6.517458 7.782045 7.275765 8.082720 9.442365 8.884190 10.368077 10.114591 2.718902 3.817909 1.794079 0.000000 7.980960 9.518556 10.320391 12.645514 3.301583 2.205411 3.238111 1.103526 2.233687 4.540564 5.789505 6.981460 8.184705 8.414010 6.063118 7.418514 9.426824 10.708293 9.827958 10.862184 12.222294 11.905243 13.283843 13.133908 2.380769 2.820978 4.235892 3.479604 0.000000 6.827576 9.409055 9.344853 11.775518 2.945078 2.196523 3.221662 1.103199 2.208237 4.331853 5.317428 6.674040 7.717981 7.677593 5.215591 6.495542 9.101983 10.260562 9.025013 10.208099 11.506797 11.555818 12.677979 12.693180 3.058847 2.414857 3.967862 3.965689 1.781325 0.000000 5.841567 8.729868 8.227883 10.596252 2.924906 3.207749 2.194922 2.209414 1.103319 4.316526 4.839756 6.096856 6.929237 6.747977 4.534927 5.599618 8.297421 9.319721 7.977595 9.164896 10.388343 10.617414 11.570383 11.666094 3.968217 3.935709 2.420330 3.069570 2.970986 2.334937 0.000000 7.145987 8.857700 9.309542 11.542879 3.305804 3.256208 2.203470 2.235461 1.103521 4.553139 5.367695 6.443975 7.450171 7.573151 5.492789 6.645002 8.657485 9.810237 8.868940 9.882934 11.167124 10.997096 12.224030 12.140976 3.519477 4.246661 2.804957 2.395201 2.407498 2.959643 1.780888 0.000000 5.385231 5.471074 7.086366 9.131552 2.095188 2.610612 3.415569 4.073680 4.448328 1.109289 2.147336 3.027242 4.284068 4.844203 3.054381 4.313004 5.402945 6.733628 6.290339 7.077949 8.487246 7.868136 9.410932 9.134266 2.815537 2.529583 3.871498 3.673450 4.804762 4.510182 4.993687 5.300827 0.000000 5.816955 4.877830 7.273367 9.169875 2.161804 2.897815 2.738812 4.144273 4.074433 1.119942 2.164392 2.675753 4.068935 4.895952 3.414430 4.601404 5.009083 6.436638 6.341473 6.964016 8.400606 7.475331 9.216980 8.807431 2.689559 3.426250 3.179283 2.485618 4.727085 4.920210 4.818845 4.647986 1.782749 0.000000 5.309746 2.410781 5.842829 7.280582 4.152528 5.223020 4.613932 6.446471 6.129335 2.791951 2.193422 1.095158 2.150637 3.454429 3.433105 3.918070 2.631776 4.113007 4.671103 4.895641 6.311837 5.041186 6.946562 6.405970 5.156501 5.551647 4.488153 4.435600 7.150236 7.088960 6.640138 6.722602 3.168174 2.491606 0.000000 2.689245 6.114452 5.064561 7.483812 2.496213 3.752217 3.110471 4.297822 3.929317 2.710653 2.150359 3.411618 3.909849 3.477358 1.098973 2.195939 5.410172 6.295851 4.749852 6.013017 7.254346 7.677148 8.485455 8.660682 4.607793 3.906634 2.742685 4.018772 5.381345 4.320918 3.742425 4.932861 3.152611 3.718726 4.329913 0.000000 7.347412 2.505350 5.814540 5.305897 8.829288 10.053726 9.055150 11.172622 10.587839 7.574247 6.451976 5.079127 4.175196 4.972149 6.984761 6.372162 2.684129 2.157440 4.695177 3.445104 3.935667 1.093673 3.452522 2.198431 10.044351 10.333994 8.536803 8.883376 11.940079 11.737266 10.882646 11.104968 7.871935 7.362225 4.893580 8.083706 0.000000 7.439973 6.177770 4.853618 2.600639 11.062508 12.470256 11.217163 13.339890 12.571605 10.111618 8.648981 7.647912 6.268348 5.976124 8.449847 7.228211 5.420337 3.931193 4.674570 3.455509 2.164302 3.455783 1.093774 2.189756 12.802232 12.680715 10.401511 11.390097 14.293732 13.640971 12.489000 13.189630 10.458997 10.292813 8.038264 9.408660 4.374417 0.000000 8.331611 4.927585 6.126383 4.561591 10.872438 12.189782 11.047598 13.219206 12.530273 9.717647 8.424145 7.163050 5.983068 6.281730 8.640602 7.700518 4.681488 3.437116 5.411716 3.937279 3.438504 2.179765 2.164684 1.095102 12.304937 12.442539 10.377925 10.993512 14.064435 13.687642 12.668085 13.071748 10.029293 9.647748 7.205597 9.710105 2.536121 2.521034 0.000000 0.992548 6.828905 3.628252 6.127554 4.745465 5.970434 5.067265 6.282386 5.715520 4.874002 3.857541 4.640086 4.413752 3.268483 2.453538 1.966444 5.788623 6.155654 3.907225 5.374137 6.294958 7.553277 7.676742 8.212619 6.872297 6.051290 4.366220 5.979058 7.381175 6.100812 5.186730 6.635694 5.260108 5.810972 5.722250 2.278991 8.233312 8.427851 9.306883 0.000000 4.196183 6.082058 1.552999 1.044408 8.713652 10.138643 8.893161 10.794154 10.027187 8.094542 6.575480 6.092134 4.761358 3.712362 5.873522 4.471648 4.858622 3.848237 2.271777 2.428616 1.941080 4.634062 3.247931 4.389993 10.721821 10.296770 8.005518 9.363586 11.837405 10.893113 9.722285 10.756592 8.479644 8.598339 6.906545 6.611055 5.705093 3.610284 5.360865 5.128780 0.000000 C19H17NO4 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 0 306.2075999999998 AuxInfo=1/0/N:8,9,24,22,23,6,7,12,15,10,11,18,13,21,16,20,14,17,19,5,4,1,2,3/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s10;s11;s12;s13;s11;s1s14s15;s2s13;s17;s3s14;s18s19;s4s20;s18;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s22;s23;s24;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5981971 0.1095302 0.0959022 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= 15931 NPrTT= 82365 LenC2= 13021 LenP2D= 40984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.38D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.11564680777 -1088.23109029725 -0.115443489476 -1088.32620837793 -0.095118080679 -1087.65381931938 0.672389058545 -1088.44304902487 -0.789229705493 -1088.49276303973 -0.049714014851 -1088.49594363029 -0.003180590566 -1088.49648281036 -0.000539180068 -1088.49650471688 -0.000021906523 -1088.49652200668 -0.000017289793 -1088.49652425510 -0.000002248427 -1088.49671600929 -0.000191754189 -1088.49672353845 -0.000007529161 -1088.49672209806 0.000001440396 -1088.49672363185 -0.000001533797 -1088.49672368362 -0.000000051766 -1088.49672368476 -0.000000001140 -1088.49672368499 -0.000000000229 -1088.49672368503 -0.000000000036 -1088.49672368503 -0.000000000008 -1088.49672369 20 1.083301539018e+03 -6.398466774382e+03 2.297006128257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 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= 700000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.42D+03 2.77D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.18D+02 3.18D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.64D+00 1.50D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.31D-03 3.62D-03. 93 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.21D-07 2.75D-05. 20 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.24D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 6.73D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.974 -6.424 242.145 21.534 -1.164 118.033 720.149 20.035 635.432 58.319 -8.320 190.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5987.300S 2017-07-23T20:18:23.000+02:00 -18.81156 -18.77862 -18.76746 -18.76001 -14.00386 -10.00358 -9.99795 -9.99764 -9.98493 -9.94248 -9.94194 -9.94174 -9.94037 -9.93412 -9.93268 -9.92884 -9.92771 -9.92664 -9.92651 -9.92110 -9.91998 -9.91800 -9.90435 -9.90419 -0.99564 -0.97939 -0.95353 -0.94510 -0.86321 -0.81009 -0.79474 -0.74772 -0.72127 -0.70201 -0.69723 -0.69007 -0.66446 -0.64147 -0.61815 -0.60536 -0.57767 -0.56342 -0.53880 -0.53162 -0.52719 -0.51040 -0.49884 -0.47494 -0.46702 -0.45741 -0.44574 -0.43774 -0.43477 -0.42888 -0.41771 -0.40727 -0.40114 -0.39815 -0.38828 -0.38128 -0.37487 -0.37418 -0.36568 -0.36278 -0.35030 -0.34535 -0.34442 -0.34034 -0.33756 -0.33494 -0.32520 -0.31753 -0.31272 -0.30775 -0.30298 -0.30206 -0.29326 -0.28739 -0.25067 -0.24466 -0.22137 -0.22126 -0.21057 -0.20813 -0.18201 -0.13848 -0.08744 -0.06071 -0.03949 0.00001 0.00946 0.01951 0.06138 0.07353 0.08051 0.08193 0.08681 0.09073 0.10251 0.10324 0.11401 0.12193 0.12406 0.13106 0.13245 0.13513 0.14257 0.14465 0.15078 0.16459 0.16709 0.17186 0.17522 0.17830 0.18780 0.19209 0.19951 0.20201 0.20441 0.21081 0.21642 0.22476 0.22672 0.23471 0.24074 0.24469 0.24746 0.25312 0.25654 0.26558 0.26968 0.27527 0.27979 0.28124 0.28413 0.28728 0.29254 0.29490 0.30229 0.30939 0.31295 0.32213 0.32987 0.33490 0.33772 0.34335 0.35092 0.35484 0.35622 0.36403 0.36662 0.37140 0.37442 0.37703 0.37844 0.38247 0.38553 0.39020 0.39499 0.39752 0.40444 0.41034 0.42460 0.43362 0.43808 0.44423 0.45229 0.46449 0.47002 0.48085 0.48248 0.48963 0.49872 0.50632 0.51414 0.51987 0.52478 0.54123 0.54319 0.57558 0.58148 0.58344 0.58758 0.59431 0.61552 0.62800 0.63898 0.65589 0.66698 0.67075 0.69267 0.70981 0.71876 0.73501 0.73925 0.76010 0.76396 0.78180 0.81330 0.81994 0.82943 0.83274 0.83972 0.85874 0.86867 0.88143 0.89788 0.90639 0.91871 0.92220 0.94240 0.95689 0.96430 0.97113 0.98065 0.99130 0.99549 1.00947 1.01798 1.02932 1.04038 1.05767 1.06656 1.08120 1.08992 1.10226 1.11710 1.12794 1.14413 1.14605 1.15340 1.15879 1.17197 1.17964 1.19327 1.21247 1.23189 1.23966 1.27194 1.31400 1.32867 1.38426 1.41663 1.44838 1.49408 1.55361 1.64909 1.71302 1.73339 1.77037 22.24135 22.43575 22.48947 22.50433 22.54792 22.55786 22.57743 22.59177 22.60243 22.60825 22.63903 22.65480 22.66875 22.70121 22.70790 22.72513 22.73557 22.77947 22.78990 31.52548 41.50279 41.53139 41.54840 41.56438 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 O O O O N 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 H H -0.373558 -0.194590 -0.292766 -0.391535 -0.126271 -0.363252 -0.360441 -0.437975 -0.450584 -0.506537 0.557991 -0.652720 0.283245 0.173334 -0.621745 0.197900 -0.287623 0.338525 0.034891 0.010700 0.138824 -0.423598 -0.353797 -0.192877 0.182857 0.228534 0.236042 0.194452 0.213696 0.228536 0.228157 0.214273 0.238369 0.209906 0.299068 0.277530 0.291067 0.262166 0.239384 0.363768 0.386657 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.009790 -0.194590 -0.292766 -0.004878 -0.126271 0.048139 0.070052 0.004256 -0.008154 -0.058263 0.557991 -0.353652 0.283245 0.173334 -0.344215 0.197900 -0.287623 0.338525 0.034891 0.010700 0.138824 -0.132531 -0.091631 0.046507 0.00000 -2.23780429e+00 -2.91935372e-01 -2.26451502e-02 3.96974466e+02 -6.42394496e+00 2.42145402e+02 2.15344127e+01 -1.16447757e+00 1.18033037e+02 -22.9595 -5.0165 -2.0257 -0.0008 0.0000 0.0005 7.6636 19.0703 39.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.0391 19.0381 39.0645 51.1055 57.5306 78.1821 119.7344 138.2773 150.1061 188.4285 194.1491 211.4426 216.8570 238.5985 282.8543 302.8666 307.0841 330.5152 359.4182 386.3562 429.4127 432.9114 438.0039 447.0761 451.6135 484.6731 501.1102 534.4993 545.4809 556.1171 578.1835 593.8690 634.1801 644.8691 659.1666 665.8649 723.2405 728.8559 758.2977 761.9679 798.3361 805.4999 846.4952 856.1754 861.6975 887.0673 896.2328 898.7189 929.3317 944.2331 945.9664 958.5863 970.8159 975.9476 997.3697 1002.0133 1006.6561 1040.5808 1062.2449 1069.7996 1094.0588 1108.5510 1123.3407 1144.5118 1162.9922 1167.6049 1181.1078 1186.5709 1192.4526 1221.7369 1225.3563 1233.8354 1243.4198 1262.4565 1283.7218 1286.9812 1293.6031 1294.3983 1311.7512 1327.2387 1343.2662 1345.6916 1366.9924 1406.3677 1409.6739 1424.0076 1441.1385 1449.7832 1452.5592 1465.7396 1477.3325 1480.4046 1483.6196 1496.9311 1536.3200 1548.5051 1575.6265 1587.7756 1608.1202 1629.5819 2651.5596 2849.1234 2854.3608 2867.7508 2989.1953 3013.6157 3025.2038 3036.3110 3047.0363 3069.3545 3094.2942 3106.2267 3144.0629 3147.2611 3168.4535 3179.0484 3533.0177 1.9075 4.4092 4.8661 6.6673 3.4017 3.0660 9.8786 3.7145 6.7704 5.5029 3.3289 5.2849 5.2580 5.1495 2.9897 6.6078 4.7397 2.0872 9.8939 5.8919 10.5078 3.3190 5.5611 1.5417 4.9792 6.4388 4.4247 8.0315 5.1477 5.5912 4.7230 4.2705 3.0273 4.4983 4.0236 4.2695 3.2469 6.0640 3.1282 1.9088 8.3635 1.7750 1.6920 2.2219 3.0633 3.4950 2.6058 1.9386 1.3906 2.1171 4.3718 1.8359 1.5893 1.0644 1.3713 4.5028 1.9188 3.1572 2.5942 2.2141 1.5768 2.6764 3.0910 2.0394 1.3933 1.4076 1.5841 1.2381 1.3282 1.5508 1.2166 1.8117 1.7389 1.4020 2.9665 1.2104 1.6885 2.0516 1.8808 2.8726 1.7926 2.9309 1.7293 7.5796 4.9456 3.8902 2.9716 3.6092 1.0999 1.0818 3.4629 1.1275 1.0810 1.1051 4.3796 6.5660 4.1389 6.2096 6.1611 6.2905 1.0714 1.0710 1.0719 1.0706 1.0860 1.0601 1.0678 1.0854 1.0871 1.1049 1.1054 1.0912 1.0878 1.0917 1.0925 1.0982 1.0656 0.0005 0.0009 0.0044 0.0103 0.0066 0.0110 0.0834 0.0418 0.0899 0.1151 0.0739 0.1392 0.1457 0.1727 0.1409 0.3571 0.2633 0.1343 0.7530 0.5182 1.1416 0.3665 0.6286 0.1816 0.5983 0.8912 0.6546 1.3519 0.9025 1.0188 0.9302 0.8874 0.7173 1.1022 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