Gaussian 09 GINC-KIMIK2035 CBGUSER 000278725 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:25,22,20,17,15,13,14,16,8,18,24,11,9,10,12,19,21,7,23,6,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:43O1OO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s5s7;s9;s10;s11;s12;s13s16;;s6s18;s14;s1s5s18;s15s20;s2s3s19;s4s6;s24;s8;s8;s13;s14;s15;s16;s5;s17;s18;s18;s19;s20;s22;s6;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6791.inp" -scrdir="/scratch/" chk=000278725.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278725 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 18 19 19 20 20 22 24 25 25 25 21 23 43 23 24 12 21 32 19 24 39 9 10 12 9 11 26 27 13 11 14 15 16 17 28 20 29 22 30 17 31 33 19 21 34 35 23 36 22 37 38 25 40 41 42 1.2144 1.3718 0.9983 1.2041 1.224 1.4283 1.4074 1.0386 1.4796 1.4007 1.0233 1.4284 1.4695 1.4041 1.5114 1.5088 1.1073 1.1065 1.3846 1.4323 1.3877 1.3834 1.4144 1.4057 1.0854 1.4064 1.0946 1.4078 1.0867 1.3904 1.0962 1.0909 1.5391 1.5212 1.1159 1.117 1.5319 1.1342 1.3935 1.0896 1.0885 1.4963 1.1049 1.0984 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 12 12 21 19 19 24 9 9 10 9 9 9 11 11 26 7 7 8 7 7 11 8 8 10 5 5 7 9 9 17 10 10 20 11 11 22 12 12 17 13 13 16 19 19 19 21 21 34 6 6 6 18 18 23 14 14 22 1 1 5 15 15 20 2 2 3 4 4 6 24 24 24 40 40 41 2 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 43 21 32 32 24 39 39 10 12 12 11 26 27 26 27 27 8 13 13 11 14 14 10 15 15 7 16 16 17 28 28 20 29 29 22 30 30 17 31 31 16 33 33 21 34 35 34 35 35 18 23 36 23 36 36 22 37 37 5 18 18 20 38 38 3 19 19 6 25 25 40 41 42 41 42 42 112.6612 126.1751 115.6714 118.1374 120.7227 116.9091 121.6657 108.0393 119.0642 132.8964 102.9343 111.6772 111.8848 111.8659 112.0452 106.5591 110.4884 121.93 127.5817 108.3412 131.9729 119.6858 110.1962 128.6231 121.1807 119.3258 121.77 118.9036 118.0815 121.373 120.5454 118.9854 121.8461 119.168 118.4809 121.2322 120.2868 120.6404 119.6979 119.6617 121.3786 119.2879 119.3334 112.9664 109.9142 108.188 108.1639 112.1215 105.1973 113.3571 111.6542 108.0486 109.0245 107.6218 106.8463 120.9826 118.97 120.0473 123.6934 122.6479 113.6585 120.6846 119.3133 120.0021 120.8667 112.0624 127.0448 120.3293 124.387 115.2826 110.0084 113.1338 112.1235 107.0735 106.3773 107.7767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 21 21 32 32 12 12 32 32 24 24 24 39 39 39 19 19 39 39 10 10 12 12 9 9 12 12 9 9 10 10 11 11 26 26 27 27 9 9 26 26 27 27 7 7 8 8 7 7 14 14 7 7 11 11 8 8 10 10 5 5 7 7 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 21 21 21 34 34 34 35 35 35 19 19 34 34 35 35 6 6 18 18 36 36 14 14 37 37 4 4 4 6 6 6 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 24 24 24 24 24 24 23 23 12 12 12 12 21 21 21 21 19 19 19 19 19 19 24 24 24 24 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 25 25 25 25 25 25 3 19 7 16 7 16 1 18 1 18 18 23 36 18 23 36 4 25 4 25 8 13 8 13 11 14 11 14 5 16 5 16 7 13 7 13 7 13 10 15 10 15 10 15 17 28 17 28 8 15 8 15 20 29 20 29 22 30 22 30 17 31 17 31 16 33 16 33 22 37 22 37 20 38 20 38 13 33 13 33 6 23 36 6 23 36 6 23 36 1 5 1 5 1 5 2 3 2 3 2 3 15 38 15 38 40 41 42 40 41 42 5.3191 -176.4146 -174.5162 5.7829 3.9877 -175.7131 1.1403 -178.6814 -177.3306 2.8477 54.606 178.2125 -64.5732 -115.947 7.6594 124.8737 -0.0738 -179.7189 170.0241 -9.621 -0.2575 179.7284 179.6079 -0.4062 0.1364 -179.72 -179.703 0.4406 -179.2113 0.4982 0.614 -179.6765 0.2672 -179.7176 -119.8983 60.1168 120.7494 -59.2355 -0.1804 179.8241 119.8551 -60.1404 -120.5523 59.4521 0.1114 179.997 -179.9053 -0.0197 0.0358 -179.9682 179.913 -0.091 179.9337 0.192 0.0906 -179.6512 -179.9857 0.1172 0.0191 -179.8779 179.3842 -0.6051 -0.3179 179.6929 0.0819 179.9944 -179.8047 0.1078 -0.0217 179.873 179.727 -0.3782 0.051 -179.8606 179.9491 0.0374 0.0224 -179.8901 -179.9883 0.0992 48.5895 -76.4451 168.0134 169.4956 44.461 -71.0805 -76.1422 158.8233 43.2817 77.7648 -102.4114 -44.1308 135.693 -159.6732 20.1506 -6.4759 171.6596 119.5468 -62.3177 -124.4138 53.7217 -0.0508 179.8603 -179.9444 -0.0333 6.2108 125.9036 -111.9505 -174.1604 -54.4676 67.6783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 15061 LenP2D= 47320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00232 0.00327 0.00395 0.00891 0.00930 0.00994 0.01107 0.01335 0.01467 0.01524 0.01591 0.01665 0.01768 0.01865 0.01940 0.02022 0.02031 0.02053 0.02074 0.02088 0.02095 0.02108 0.02128 0.02157 0.02184 0.02192 0.02197 0.03080 0.03503 0.03881 0.04276 0.04421 0.04898 0.05205 0.05447 0.06149 0.06487 0.06703 0.07111 0.07197 0.08550 0.08620 0.09238 0.12975 0.14834 0.15713 0.15872 0.15960 0.15989 0.15999 0.16000 0.16002 0.16037 0.16049 0.16158 0.16289 0.16355 0.18663 0.19176 0.21022 0.21990 0.22119 0.22667 0.22877 0.23226 0.23740 0.23784 0.24265 0.24669 0.24889 0.24940 0.25192 0.25357 0.25948 0.26448 0.27724 0.29445 0.30072 0.30288 0.30414 0.30818 0.31944 0.31999 0.32392 0.32887 0.32976 0.33072 0.33186 0.33443 0.33968 0.34168 0.34352 0.34710 0.34860 0.35004 0.35215 0.35361 0.35711 0.36166 0.37903 0.38594 0.40680 0.41609 0.41947 0.42704 0.43052 0.43394 0.43909 0.44994 0.45512 0.46068 0.46516 0.46971 0.47533 0.47663 0.48266 0.49954 0.51822 0.59684 0.80163 0.93465 0.99992 RFO step: Lambda=-2.17699366D-08. 1 2 0.00073747 0.00000050 0.00000032 0.00000002 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 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 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 2.40021 2.64671 1.87793 2.35295 2.41371 2.69258 2.62784 1.93104 2.77948 2.60489 1.93314 2.69983 2.80891 2.69584 2.87368 2.87149 2.09391 2.09326 2.65369 2.70902 2.68286 2.65346 2.68623 2.67535 2.07019 2.67428 2.07134 2.67796 2.07177 2.66717 2.06201 2.07023 2.95144 2.89246 2.08684 2.07989 2.89163 2.09607 2.67332 2.06993 2.07044 2.87720 2.08600 2.08443 2.08578 1.91720 2.24931 2.02106 2.01282 2.13747 2.03308 2.11243 1.89210 2.07902 2.31198 1.79872 1.94603 1.95570 1.95628 1.95032 1.85921 1.92347 2.12362 2.23609 1.88425 2.31942 2.07897 1.92529 2.24067 2.11700 2.07844 2.12426 2.07979 2.06780 2.10945 2.10594 2.08152 2.16138 2.03903 2.08024 2.10325 2.09967 2.09996 2.07487 2.10836 2.11442 2.09412 2.07456 1.92662 1.87949 1.88497 1.89663 1.96617 1.90801 1.97941 1.94308 1.90936 1.91696 1.85161 1.85717 2.11357 2.07619 2.09335 2.17962 2.10920 1.99410 2.09443 2.09577 2.09288 2.14639 1.96250 2.17356 2.12750 2.12945 2.02623 1.90274 1.98116 1.90274 1.90155 1.87023 1.90224 0.10000 -3.08105 -2.98939 0.19262 0.14899 -2.95219 0.08267 -3.08320 -3.05572 0.06159 1.00467 -3.10608 -1.05841 -2.11569 0.05675 2.10442 -0.01868 3.12794 3.10073 -0.03583 -0.04054 3.10431 3.08945 -0.04888 0.04059 -3.06383 -3.08726 0.09150 -3.03809 0.06414 0.08858 -3.09238 0.02453 -3.12059 -2.07707 1.06100 2.12391 -1.02121 0.00113 3.11947 2.09569 -1.06916 -2.10194 1.01640 0.00241 -3.13657 -3.13529 0.00891 -0.02507 3.13786 3.08536 -0.03490 3.13483 0.04895 0.03371 -3.05217 -3.10650 0.02789 0.00957 -3.13923 3.06655 -0.07513 -0.03460 3.10691 0.02859 -3.12747 -3.11561 0.01151 -0.00825 -3.13757 3.08149 -0.04784 0.01654 -3.14050 -3.11786 0.00829 -0.01244 -3.13972 3.12924 0.00196 0.87429 -1.31223 2.97050 2.94226 0.75575 -1.24471 -1.28223 2.81444 0.81399 1.09923 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0.00006 -0.00007 0.00011 -0.00009 0.00000 0.00001 0.00003 0.00003 0.00006 -0.00112 -0.00120 -0.00101 -0.00108 0.00026 0.00033 0.00014 0.00021 -0.00044 -0.00046 -0.00048 -0.00033 -0.00036 -0.00038 -0.00008 -0.00014 -0.00019 -0.00025 -0.00018 -0.00011 -0.00006 0.00001 0.00018 0.00014 0.00004 -0.00001 -0.00003 0.00004 0.00013 0.00020 0.00011 0.00003 0.00011 0.00003 0.00009 0.00001 0.00000 0.00001 0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00004 0.00004 0.00004 -0.00011 -0.00012 -0.00007 -0.00008 0.00012 0.00020 0.00007 0.00015 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00011 -0.00007 0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00009 -0.00006 0.00002 -0.00002 0.00007 0.00002 0.00004 0.00007 -0.00007 -0.00003 0.00023 0.00025 0.00025 0.00012 0.00014 0.00014 0.00018 0.00020 0.00020 0.00089 0.00082 0.00099 0.00093 0.00089 0.00083 -0.00075 -0.00072 -0.00078 -0.00075 -0.00074 -0.00071 -0.00003 0.00002 -0.00006 -0.00001 -0.00012 -0.00009 -0.00004 -0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00006 0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00007 0.00011 0.00000 -0.00011 -0.00003 -0.00006 0.00009 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00007 -0.00001 0.00007 -0.00006 0.00001 -0.00005 0.00003 0.00008 -0.00008 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00007 -0.00010 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00007 0.00002 0.00007 0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00008 0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00005 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00007 0.00004 -0.00004 -0.00001 -0.00004 0.00004 0.00005 0.00000 0.00001 0.00004 -0.00123 -0.00133 -0.00103 -0.00114 0.00044 0.00045 0.00025 0.00025 -0.00054 -0.00054 -0.00065 -0.00041 -0.00041 -0.00051 -0.00006 -0.00001 -0.00020 -0.00015 -0.00023 -0.00011 -0.00009 0.00003 0.00022 0.00019 0.00006 0.00003 -0.00006 0.00004 0.00012 0.00022 0.00015 0.00002 0.00015 0.00003 0.00014 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00006 -0.00005 0.00008 0.00009 -0.00013 -0.00014 -0.00010 -0.00011 0.00014 0.00022 0.00010 0.00018 0.00003 -0.00001 0.00005 0.00000 0.00003 0.00018 -0.00007 0.00007 0.00003 -0.00005 0.00002 -0.00006 -0.00003 0.00000 -0.00010 -0.00007 0.00003 -0.00004 0.00007 0.00000 0.00004 0.00011 -0.00011 -0.00003 0.00017 0.00018 0.00024 0.00008 0.00009 0.00016 0.00014 0.00016 0.00022 0.00070 0.00070 0.00076 0.00076 0.00071 0.00071 -0.00098 -0.00096 -0.00098 -0.00095 -0.00095 -0.00092 -0.00003 0.00004 -0.00007 0.00000 -0.00122 -0.00120 -0.00124 -0.00127 -0.00126 -0.00129 2.40021 2.64670 1.87793 2.35290 2.41370 2.69254 2.62783 1.93103 2.77948 2.60487 1.93316 2.69983 2.80897 2.69591 2.87367 2.87146 2.09391 2.09326 2.65369 2.70902 2.68287 2.65346 2.68625 2.67531 2.07019 2.67427 2.07133 2.67795 2.07177 2.66716 2.06201 2.07023 2.95144 2.89252 2.08683 2.07988 2.89166 2.09607 2.67330 2.06993 2.07043 2.87724 2.08598 2.08442 2.08579 1.91719 2.24930 2.02113 2.01275 2.13759 2.03308 2.11232 1.89207 2.07897 2.31208 1.79872 1.94606 1.95567 1.95627 1.95033 1.85922 1.92349 2.12367 2.23602 1.88424 2.31949 2.07891 1.92530 2.24062 2.11703 2.07852 2.12418 2.07979 2.06779 2.10942 2.10597 2.08154 2.16145 2.03893 2.08024 2.10324 2.09968 2.09998 2.07480 2.10840 2.11442 2.09414 2.07454 1.92663 1.87947 1.88496 1.89656 1.96619 1.90808 1.97942 1.94306 1.90938 1.91697 1.85167 1.85708 2.11359 2.07620 2.09333 2.17964 2.10914 1.99416 2.09442 2.09579 2.09288 2.14643 1.96247 2.17355 2.12752 2.12938 2.02627 1.90271 1.98115 1.90270 1.90159 1.87028 1.90224 0.10001 -3.08101 -2.99062 0.19128 0.14796 -2.95333 0.08312 -3.08276 -3.05547 0.06184 1.00412 -3.10662 -1.05906 -2.11610 0.05634 2.10391 -0.01874 3.12794 3.10053 -0.03598 -0.04077 3.10420 3.08936 -0.04886 0.04081 -3.06364 -3.08720 0.09153 -3.03814 0.06418 0.08870 -3.09216 0.02468 -3.12057 -2.07692 1.06102 2.12405 -1.02120 0.00112 3.11947 2.09571 -1.06912 -2.10191 1.01645 0.00235 -3.13662 -3.13522 0.00900 -0.02519 3.13772 3.08526 -0.03501 3.13496 0.04917 0.03381 -3.05199 -3.10647 0.02787 0.00962 -3.13922 3.06658 -0.07495 -0.03467 3.10698 0.02862 -3.12752 -3.11559 0.01146 -0.00828 -3.13757 3.08139 -0.04791 0.01657 -3.14054 -3.11779 0.00829 -0.01241 -3.13961 3.12913 0.00192 0.87446 -1.31205 2.97074 2.94235 0.75584 -1.24455 -1.28208 2.81460 0.81420 1.09993 -2.01846 -0.95749 2.20731 -3.07454 0.09026 0.00090 3.10234 2.20810 -0.97365 -2.07815 1.02329 -0.01738 3.13970 3.11179 -0.01431 1.05384 -3.10631 -0.98244 -2.09284 0.03020 2.15406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.003054 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.410390e-08 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 18 18 19 19 20 20 22 24 25 25 25 21 23 43 23 24 12 21 32 19 24 39 9 10 12 9 11 26 27 13 11 14 15 16 17 28 20 29 22 30 17 31 33 19 21 34 35 23 36 22 37 38 25 40 41 42 1.2701 1.4006 0.9938 1.2451 1.2773 1.4249 1.3906 1.0219 1.4708 1.3784 1.023 1.4287 1.4864 1.4266 1.5207 1.5195 1.1081 1.1077 1.4043 1.4336 1.4197 1.4041 1.4215 1.4157 1.0955 1.4152 1.0961 1.4171 1.0963 1.4114 1.0912 1.0955 1.5618 1.5306 1.1043 1.1006 1.5302 1.1092 1.4147 1.0954 1.0956 1.5226 1.1039 1.103 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 12 12 21 19 19 24 9 9 10 9 9 9 11 11 26 7 7 8 7 7 11 8 8 10 5 5 7 9 9 17 10 10 20 11 11 22 12 12 17 13 13 16 19 19 19 21 21 34 6 6 6 18 18 23 14 14 22 1 1 5 15 15 20 2 2 3 4 4 6 24 24 24 40 40 41 2 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 43 21 32 32 24 39 39 10 12 12 11 26 27 26 27 27 8 13 13 11 14 14 10 15 15 7 16 16 17 28 28 20 29 29 22 30 30 17 31 31 16 33 33 21 34 35 34 35 35 18 23 36 23 36 36 22 37 37 5 18 18 20 38 38 3 19 19 6 25 25 40 41 42 41 42 42 109.8473 128.8757 115.7981 115.3259 122.4682 116.4871 121.0334 108.4094 119.1193 132.467 103.0593 111.4995 112.0535 112.0866 111.7452 106.5249 110.2067 121.6745 128.1185 107.9593 132.893 119.1161 110.3108 128.3808 121.2952 119.0858 121.711 119.1633 118.476 120.8623 120.6614 119.2621 123.8379 116.8278 119.1891 120.5076 120.302 120.3191 118.8811 120.7999 121.1473 119.9842 118.8634 110.3875 107.6869 108.0007 108.669 112.6532 109.3211 113.4117 111.3304 109.3986 109.8339 106.0892 106.4079 121.0988 118.9571 119.9404 124.8831 120.8485 114.2537 120.002 120.0787 119.9133 122.9792 112.4431 124.5357 121.8966 122.0082 116.0945 109.0192 113.5121 109.0188 108.9508 107.1564 108.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 21 21 32 32 12 12 32 32 24 24 24 39 39 39 19 19 39 39 10 10 12 12 9 9 12 12 9 9 10 10 11 11 26 26 27 27 9 9 26 26 27 27 7 7 8 8 7 7 14 14 7 7 11 11 8 8 10 10 5 5 7 7 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 21 21 21 34 34 34 35 35 35 19 19 34 34 35 35 6 6 18 18 36 36 14 14 37 37 4 4 4 6 6 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 24 24 24 24 24 23 23 12 12 12 12 21 21 21 21 19 19 19 19 19 19 24 24 24 24 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 25 25 25 25 25 3 19 7 16 7 16 1 18 1 18 18 23 36 18 23 36 4 25 4 25 8 13 8 13 11 14 11 14 5 16 5 16 7 13 7 13 7 13 10 15 10 15 10 15 17 28 17 28 8 15 8 15 20 29 20 29 22 30 22 30 17 31 17 31 16 33 16 33 22 37 22 37 20 38 20 38 13 33 13 33 6 23 36 6 23 36 6 23 36 1 5 1 5 1 5 2 3 2 3 2 3 15 38 15 38 40 41 42 40 41 5.7294 -176.5311 -171.2793 11.0361 8.5365 -169.1481 4.7369 -176.6546 -175.0797 3.5288 57.5632 -177.9651 -60.6424 -121.2201 3.2516 120.5744 -1.0701 179.2179 177.6589 -2.053 -2.3228 177.864 177.0124 -2.8009 2.3257 -175.5446 -176.8869 5.2427 -174.0696 3.6747 5.0752 -177.1804 1.4054 -178.7966 -119.0073 60.7906 121.6909 -58.5111 0.0646 178.7323 120.0742 -61.2581 -120.4322 58.2355 0.138 -179.7123 -179.6392 0.5105 -1.4362 179.7861 176.778 -1.9998 179.6123 2.8047 1.9313 -174.8763 -177.9892 1.5978 0.5486 -179.8644 175.7005 -4.3044 -1.9824 178.0128 1.6381 -179.1909 -178.5113 0.6597 -0.4725 -179.7697 176.5563 -2.7409 0.9476 -179.9371 -178.6403 0.475 -0.7128 -179.8929 179.2922 0.1121 50.093 -75.1851 170.1972 168.5793 43.3012 -71.3165 -73.4662 161.2557 46.6379 62.981 -115.6894 -54.9035 126.426 -176.1986 5.1309 0.1079 177.8059 126.5707 -55.7313 -119.0152 58.6828 -0.9938 179.8895 178.2966 -0.8202 60.4508 -177.9094 -56.219 -119.8377 1.8022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.21429999999975 AuxInfo=1/0/N:25,22,20,17,15,13,14,16,8,18,24,11,9,10,12,19,21,7,23,6,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:43O1OO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s5s7;s9;s10;s11;s12;s13s16;;s6s18;s14;s1s5s18;s15s20;s2s3s19;s4s6;s24;s8;s8;s13;s14;s15;s16;s5;s17;s18;s18;s19;s20;s22;s6;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.527463 0.000000 3.733557 2.241976 0.000000 4.595131 4.792003 5.218594 0.000000 2.313387 4.718918 5.145138 3.133869 0.000000 3.631956 2.599527 3.645356 2.278508 3.331571 0.000000 4.314848 6.732700 7.517086 4.554727 2.444621 5.171670 0.000000 6.649139 8.961582 9.907867 6.479560 4.854546 7.311304 2.415724 0.000000 5.276862 7.794554 8.700028 5.938724 3.747688 6.429712 1.428387 1.511357 0.000000 5.316394 7.338108 8.084449 4.151401 3.108513 5.338228 1.469480 2.412519 2.345131 0.000000 6.586982 8.631872 9.485410 5.446559 4.472410 6.648866 2.352781 1.508807 2.362527 1.432329 0.000000 2.927702 5.620915 6.294694 4.272094 1.428339 4.425184 1.404101 3.735303 2.441391 2.634338 3.738236 0.000000 5.226324 7.915726 8.846072 6.862127 4.271460 6.981393 2.459523 2.598790 1.384566 3.668617 3.721348 2.843250 0.000000 5.520164 7.131990 7.724811 3.179477 3.217488 4.839849 2.610123 3.720900 3.711673 1.387724 2.438465 3.353307 4.991617 0.000000 7.767026 9.578059 10.410662 5.901587 5.550003 7.387552 3.669489 2.606907 3.724146 2.452974 1.383385 5.011446 5.055445 2.835909 0.000000 2.805879 5.777587 6.488206 5.492016 2.483538 5.193858 2.427290 4.281501 2.781662 3.859197 4.715444 1.414383 2.438179 4.738275 6.071863 0.000000 4.130377 6.971266 7.811678 6.649696 3.751907 6.420310 2.801864 3.840950 2.392784 4.245332 4.701250 2.436858 1.405715 5.391548 6.081892 1.390419 0.000000 2.404592 3.471954 3.058355 2.888439 2.452140 2.522645 4.874589 7.260540 6.199674 5.255976 6.684663 3.829840 6.641059 4.834062 7.560053 4.506259 5.890500 0.000000 3.186004 2.409806 2.453379 2.783048 3.416490 1.479620 5.685972 8.003651 6.999165 5.966573 7.368372 4.718431 7.458264 5.439011 8.162485 5.374905 6.723237 1.539082 0.000000 6.895548 8.261616 8.847030 3.902011 4.602579 5.816673 3.835349 4.273210 4.693342 2.407343 2.778638 4.734090 6.053176 1.406407 2.434318 6.096193 6.635574 5.992856 6.480391 0.000000 1.214409 3.680087 3.832506 3.464222 1.407374 2.946924 3.773751 6.187179 4.967118 4.510520 5.875297 2.528621 5.236106 4.495847 6.945282 3.006782 4.395899 1.521205 2.551454 5.832426 0.000000 7.889594 9.400217 10.110708 5.232519 5.590333 7.011173 4.242537 3.849267 4.700791 2.796298 2.398527 5.408351 6.081706 2.436730 1.407766 6.654135 6.925081 7.247904 7.759719 1.393519 6.914420 0.000000 3.232913 1.371775 1.204098 4.287148 4.351830 2.491749 6.638443 8.986413 7.831983 7.155597 8.535886 5.490588 8.054379 6.802366 9.441572 5.796909 7.113907 2.500525 1.531907 7.918443 3.167922 9.153617 0.000000 4.347717 3.991124 4.903170 1.223989 3.217445 1.400703 4.615068 6.550463 5.911907 4.426692 5.679851 4.228675 6.710101 3.721585 6.245820 5.292016 6.422055 3.057086 2.503770 4.536219 3.402315 5.740328 3.811113 0.000000 5.292546 4.737659 6.090701 2.409492 4.047232 2.447645 4.746663 6.275755 5.838051 4.430458 5.428684 4.665101 6.681264 3.870966 5.879051 5.689378 6.596157 4.451656 3.834799 4.474517 4.483697 5.445505 4.923523 1.496266 0.000000 7.306594 9.861517 10.671159 7.311703 5.558696 8.245418 3.174821 1.107252 2.178640 3.173925 2.178741 4.419471 2.963394 4.411901 2.978701 4.844352 4.260188 7.955805 8.829614 4.845110 6.876230 4.276761 9.812574 7.490032 7.306970 0.000000 7.263123 9.320060 10.472378 7.041473 5.575357 7.721803 3.181806 1.106477 2.180630 3.179638 2.180371 4.429506 2.961195 4.416690 2.977241 4.850390 4.261314 7.967146 8.560730 4.847822 6.865644 4.277122 9.491390 6.963566 6.464057 1.774442 0.000000 6.220395 8.874376 9.859803 7.899692 5.356880 8.009441 3.448619 2.884178 2.158708 4.501200 4.257851 3.928660 1.085444 5.870248 5.484658 3.419346 2.169132 7.719515 8.521788 6.813500 6.299717 6.656311 9.075502 7.726037 7.595791 2.998063 2.991391 0.000000 4.848948 6.289601 6.733472 2.198187 2.630258 3.968903 2.952509 4.586477 4.273947 2.174122 3.446802 3.225476 5.411574 1.094574 3.930121 4.635930 5.537773 3.839733 4.434176 2.162548 3.726130 3.418384 5.845287 2.904037 3.420867 5.295732 5.299905 6.387987 0.000000 8.723753 10.570061 11.461268 6.968315 6.553286 8.414332 4.508407 2.899397 4.269914 3.445279 2.157225 5.895078 5.491509 3.922572 1.086694 6.836727 6.662480 8.625216 9.225511 3.417374 7.955537 2.169277 10.482419 7.274754 6.807138 3.021130 3.017185 5.724428 5.016692 0.000000 2.078468 5.193525 5.768515 5.710046 2.722181 5.072784 3.421657 5.377131 3.877749 4.789026 5.754539 2.176794 3.425711 5.501134 7.090613 1.096208 2.154881 4.191805 5.039739 6.895741 2.689588 7.577485 5.204166 5.449827 6.009261 5.923537 5.929818 4.316271 5.212929 7.893298 0.000000 3.212127 5.122906 5.478839 2.365551 1.038593 3.250204 2.583156 4.837304 4.004593 2.709956 4.140753 2.098602 4.805283 2.415620 5.026502 3.383334 4.533627 2.553273 3.432099 3.734248 2.106657 4.848358 4.649940 2.753242 3.632749 5.549086 5.589360 5.874177 1.651851 6.082645 3.743990 0.000000 4.539141 7.346330 8.175969 7.584156 4.627982 7.140830 3.892745 4.746517 3.381746 5.334209 5.730686 3.420492 2.160224 6.478386 7.102969 2.146992 1.090929 6.563952 7.370623 7.726395 5.045680 7.994031 7.565898 7.291603 7.473851 5.060893 5.060245 2.491097 6.589530 7.621500 2.467346 5.490737 0.000000 2.642943 3.802723 2.709691 3.891652 3.265856 3.468080 5.684078 8.077560 6.953479 6.150418 7.566924 4.552043 7.277969 5.762399 8.465790 5.029361 6.408811 1.115923 2.187250 6.908631 2.148889 8.163735 2.622696 4.127954 5.543177 8.689998 8.838320 8.337330 4.775348 9.523998 4.541075 3.468586 6.971114 0.000000 3.293169 4.419003 3.968876 2.329985 2.551659 2.898819 4.758568 7.038293 6.153630 4.854193 6.275238 3.964578 6.793434 4.208039 7.004942 4.901952 6.236318 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6.269888 1.100631 2.170982 5.148489 2.202700 6.459449 3.447198 2.964998 4.419133 7.577110 7.770236 7.876323 3.132432 7.985847 4.846401 2.137109 7.077180 1.798657 0.000000 4.086084 3.130467 2.747556 2.867434 4.317373 2.115986 6.576785 8.868774 7.958558 6.653216 8.070467 5.688933 8.523938 5.893085 8.740731 6.451207 7.839950 2.151704 1.109190 6.785744 3.461147 8.169644 2.128529 2.811855 4.216151 9.617767 9.524224 9.614888 4.807376 9.834922 6.117088 4.152479 8.518725 2.526899 2.362382 0.000000 7.353736 8.539410 8.863019 3.839780 5.169875 5.998111 4.813257 5.409235 5.780917 3.434145 3.904585 5.552982 7.137365 2.168757 3.444477 6.959003 7.631525 6.036697 6.521888 1.095361 6.172933 2.178957 8.020715 4.753854 4.919017 5.989728 5.939013 7.938707 2.440694 4.352432 7.646323 4.243637 8.722999 6.901049 5.128574 6.548349 0.000000 9.011963 10.607700 11.054419 6.179001 6.696248 8.135750 5.394605 4.803088 5.793429 3.935541 3.428400 6.575535 7.184742 3.452345 2.182876 7.834660 8.086531 8.128413 8.753001 2.178887 7.935798 1.095628 10.191635 6.909628 6.773368 5.138983 5.102420 7.695331 4.318367 2.519411 8.740276 5.927144 9.154570 8.979193 7.297542 8.920762 2.507769 0.000000 3.542087 2.088466 3.781038 3.240983 4.037091 1.022975 5.811196 7.976088 6.986753 6.124399 7.429545 4.944331 7.377517 5.710330 8.248998 5.464730 6.678240 3.277723 2.133534 6.744763 3.376538 7.947787 2.536283 2.097745 2.622169 8.915127 8.350273 8.387242 4.822599 9.268854 5.171151 4.246718 7.268216 4.092592 3.803240 2.859486 6.774128 8.791850 0.000000 6.197674 5.401079 6.752184 2.774402 5.338180 3.178097 6.144958 7.654945 7.274926 5.681523 6.681186 6.042951 8.141843 4.825448 6.957423 7.052819 8.019341 5.254808 4.481283 5.197446 5.496597 6.289309 5.579680 2.152231 1.103864 8.665287 7.848141 9.065834 4.164933 7.891701 7.260540 4.970833 8.868514 6.286811 5.023800 4.599136 4.927244 6.827097 3.385444 0.000000 5.151384 4.286192 6.047115 3.369452 4.790487 2.579115 5.693428 7.377084 6.721617 5.664086 6.720910 5.338183 7.320051 5.197552 7.313199 6.056895 6.997305 4.894169 4.049703 5.942474 4.772413 6.968310 4.804085 2.207899 1.103031 8.430899 7.512337 8.227333 4.557289 8.237944 6.132692 4.777778 7.708398 5.910721 5.023611 4.547334 5.965887 7.692914 2.288263 1.796117 0.000000 5.326308 5.466539 6.812284 2.748620 4.151152 3.199996 4.515018 5.957171 5.553824 4.148654 5.115015 4.553898 6.418090 3.588575 5.574432 5.562121 6.397059 4.847884 4.505560 4.211316 4.631332 5.181941 5.628823 2.152141 1.103750 6.996673 6.125944 7.314248 3.136089 6.504150 5.932356 3.883842 7.280079 5.949710 4.652754 4.958213 4.313350 5.903661 3.403920 1.776396 1.796467 0.000000 3.825641 0.993758 2.420247 5.841299 5.660461 3.593452 7.756652 10.066465 8.799610 8.449834 9.787987 6.517987 8.789536 8.245169 10.798355 6.484708 7.694174 4.317271 3.302331 9.428487 4.431795 10.636085 1.973390 4.958844 5.650418 10.888790 10.507137 9.745375 7.343938 11.812977 5.706880 6.184431 7.924526 4.416140 5.290781 3.930183 9.508244 11.550940 3.035066 6.339053 5.146099 6.395966 0.000000 0.3574178 0.1438152 0.1130156 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14920 LenP2D= 46628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.79D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.31236107245 -1143.18805753838 0.124303534079 -1143.62421385210 -0.436156313720 -1143.73336365832 -0.109149806221 -1143.81468289861 -0.081319240289 -1143.81911000337 -0.004427104763 -1143.82020723545 -0.001097232078 -1143.82031859872 -0.000111363270 -1143.82032830625 -0.000009707537 -1143.82029966600 0.000028640251 -1143.82029948671 0.000000179292 -1143.82030011649 -0.000000629776 -1143.82030053904 -0.000000422555 -1143.82030058320 -0.000000044161 -1143.82030058542 -0.000000002219 -1143.82030058582 -0.000000000393 -1143.82030058583 -0.000000000016 -1143.82030058579 0.000000000041 -1143.82030059 18 1.139415241088e+03 -7.007641991396e+03 2.555459571910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.20086849e-01 6.31781644e-01 -1.45005101e+00 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 8 8 8 8 7 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 1 0.029637856 -0.067527135 -0.016680785 -0.006243325 -0.006015690 -0.030712528 0.043187058 -0.017792403 0.050397199 -0.021956495 0.029738516 0.060294372 -0.003467052 0.005024192 0.001752244 -0.005005056 0.000785715 0.001790036 -0.013075882 -0.001491276 -0.003364261 -0.003590693 -0.001230542 -0.000720105 -0.001950757 0.009021403 0.001152955 -0.009968641 -0.012551843 -0.004857816 0.004936062 -0.009609804 -0.000921655 0.015478817 0.003566147 0.004286866 -0.001347837 -0.007353357 -0.001783395 0.011919383 0.008366920 0.006819190 -0.004697849 0.005095159 -0.000161962 0.016555079 -0.005295259 0.003888570 -0.006252761 -0.011116445 -0.004005257 -0.004226925 0.008284931 0.029026063 0.008690806 0.014518988 -0.003344805 0.012282761 0.005903794 0.004521173 -0.032601913 0.066418366 0.015578851 -0.010854026 0.007802839 -0.001374219 -0.032893848 0.021537482 -0.028745120 0.037539194 -0.032312048 -0.048642734 -0.014209013 0.009024128 -0.013044834 -0.000576217 -0.000195248 0.000018838 -0.000599946 -0.000096418 -0.000721283 -0.005537255 -0.003317040 -0.002152985 -0.002897991 0.007610959 -0.000237667 -0.006073724 -0.000154392 -0.001606883 -0.004062261 0.003360640 -0.000586412 0.008154608 -0.014617978 -0.001718745 0.001424224 -0.003151219 -0.000218272 -0.000501983 0.000689002 -0.008230101 0.002613695 -0.007083326 -0.007432405 -0.005367333 -0.013400335 -0.003983006 0.001667483 0.003519648 0.001069297 -0.001892919 0.004850778 0.000428704 0.001123237 0.001695377 -0.000402816 0.002072265 -0.001716576 0.002399869 0.004833577 -0.000467798 -0.001759533 0.000441343 -0.004133239 -0.000349533 -0.002705748 0.003814387 0.004334892 0.067527135 0.016317262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.84194524889 -1143.84197141928 -0.000026170399 -1143.84197090619 0.000000513091 -1143.84197157440 -0.000000668206 -1143.84197159958 -0.000000025185 -1143.84197161178 -0.000000012195 -1143.84197161229 -0.000000000513 -1143.84197161230 -0.000000000003 -1143.84197161232 -0.000000000026 -1143.84197161 9 1.138361346285e+03 -6.933238457147e+03 2.518885762883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.04083 -0.03526 0.02232 0.10393 -0.07999 0.08356 0.31592 0.11794 0.84187 0.12841 0.38622 0.06831 0.25870 0.98729 -0.68263 0.36945 -0.56847 0.15559 -0.01855 0.29648 -0.01733 1.05647 -0.16470 0.62395 -0.10340 -0.08821 -0.28326 -0.13990 0.09626 -0.59050 0.14736 -0.27587 0.11705 0.38199 -0.15157 0.02542 -0.06307 -0.14327 0.15333 -0.23873 0.01782 0.02184 0.25121 -0.29421 -0.31022 -0.34128 -0.12343 -0.07640 0.15222 -0.10544 -0.07105 0.09349 -0.06304 0.10622 -0.08073 0.17437 -0.11073 0.01831 0.11932 -0.09526 -0.05576 -0.32535 0.37298 -0.00749 -0.14923 -0.00048 -0.00101 -0.02877 -0.02096 -0.01282 -0.00552 -0.06635 0.02771 -0.00506 -0.00783 0.00000 0.01190 0.00050 -0.00002 -0.00063 0.00143 -0.00059 0.00282 -0.00061 -0.01144 -0.00217 0.00198 -0.00204 0.00829 -0.00568 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85919 0.97203 0.86168 1.25527 1.06535 1.05897 0.40623 0.27230 0.37086 1.13233 0.85943 0.94999 0.88453 1.18581 1.17566 1.09401 0.42610 0.41608 0.32374 1.13255 0.85912 0.97933 0.85237 1.10757 1.09636 1.16959 0.32325 0.35179 0.34050 1.13249 0.85924 0.96500 0.87829 1.14792 1.12060 1.11748 0.40712 0.39234 0.29389 1.15915 0.83107 0.82487 0.75117 0.97761 1.02511 1.11638 0.10140 0.24510 0.42012 1.15916 0.83112 0.82557 0.71792 1.06211 1.08024 0.97239 0.26757 0.30820 0.18338 1.17430 0.81369 0.74453 0.51020 0.91251 0.89509 0.81322 -0.02600 -0.00791 0.22337 1.17420 0.81412 0.71976 0.69342 0.90728 0.87060 0.92730 0.16094 0.18922 0.24408 1.17439 0.81376 0.75466 0.42217 0.88425 0.92398 0.77578 -0.14194 -0.10717 0.18017 1.17436 0.81373 0.75085 0.46778 0.90953 0.90548 0.78639 -0.13852 -0.09228 0.21811 1.17439 0.81377 0.75391 0.42703 0.90704 0.90484 0.77086 -0.15593 -0.05849 0.19086 1.17435 0.81391 0.75993 0.33643 0.85143 0.90858 0.81904 -0.08342 -0.09304 0.16604 1.17434 0.81405 0.74631 0.57046 0.92450 0.91557 0.78935 0.17642 0.10226 0.24336 1.17435 0.81395 0.74839 0.57116 0.94657 0.90577 0.77046 0.17860 0.00060 0.25550 1.17436 0.81403 0.74808 0.57334 0.93654 0.91160 0.77459 0.20508 0.05049 0.23949 1.17434 0.81404 0.75046 0.56045 0.96048 0.88685 0.78083 0.14249 0.07942 0.22257 1.17441 0.81410 0.75448 0.53586 0.90666 0.92981 0.76707 -0.03911 0.15117 0.23541 1.17424 0.81411 0.72308 0.69591 0.89413 0.90479 0.88907 0.17125 0.16498 0.16755 1.17434 0.81411 0.73652 0.57971 0.86211 0.91377 0.82882 0.05125 0.13540 0.03013 1.17441 0.81410 0.75384 0.54200 0.91403 0.92930 0.76013 0.02074 0.14115 0.24077 1.17454 0.81406 0.78800 0.27092 0.84954 0.85606 0.77158 0.07827 0.05114 0.12857 1.17441 0.81415 0.75499 0.52884 0.91563 0.92359 0.76318 0.02319 0.10280 0.23827 1.17467 0.81389 0.80943 0.23880 0.83841 0.79574 0.78603 0.14647 0.14980 0.06497 1.17459 0.81420 0.79712 0.23378 0.79048 0.77243 0.90423 0.09406 0.11920 0.01870 1.17418 0.81432 0.72588 0.71892 0.93603 0.93627 0.86870 0.23014 0.22506 0.14487 0.50473 0.24998 0.50515 0.25115 0.51614 0.24089 0.51443 0.22999 0.51637 0.24155 0.50631 0.19239 0.49302 0.17973 0.51576 0.25764 0.50407 0.22110 0.50946 0.21475 0.50605 0.19596 0.51533 0.24679 0.51593 0.25655 0.48170 0.15378 0.50330 0.24304 0.51004 0.26991 0.50293 0.23281 0.46716 0.13447 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 43 O O O O N 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 H -0.254378 -0.447673 -0.212428 -0.314360 -0.451981 -0.407658 -0.052984 -0.700921 0.319950 0.204573 0.271710 0.346745 -0.456628 -0.365345 -0.427608 -0.371931 -0.229857 -0.599102 -0.126169 -0.290477 0.217317 -0.239051 0.181791 0.281199 -0.774368 0.245293 0.243692 0.242964 0.255588 0.242084 0.301296 0.327250 0.226599 0.274825 0.275793 0.297996 0.237879 0.227524 0.364519 0.253666 0.220047 0.264254 0.398367 0.00000 -4.73638136e-01 4.92314634e-01 -1.21435383e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2039 1.2513 -3.0866 3.5415 -128.5114 -145.3537 -142.1871 6.5303 -10.8276 1.4540 10.1726 -6.6696 -3.5030 6.5303 -10.8276 1.4540 -69.8526 -16.3839 8.5356 -32.7896 6.3582 -84.9684 26.6240 6.8097 -16.3002 6.6502 -7780.3152 -3077.4581 -750.3941 47.9016 -409.9451 32.4231 51.5985 -20.5415 -23.8192 -1819.1261 -1541.0087 -677.3923 154.1561 -42.2884 45.1282 0 -1143.8419716 6.388E-9 1.075E-5 7.563097,-4.9586875,-2.6044095,4.8550813,-8.0500486,1.0809847 C01 [X(C19H18N2O4)] -0.4736381 0.4923146 -1.2143538 @ -0.000004384 0.000003525 0.000001285 -0.000009812 0.000000234 0.000003700 -0.000022285 0.000017849 -0.000026578 0.000001831 0.000002050 -0.000004436 0.000004447 -0.000010346 -0.000004490 -0.000020273 0.000024991 0.000036929 -0.000010363 -0.000003573 0.000021535 -0.000006451 0.000000003 0.000012454 0.000009091 0.000010629 -0.000009896 0.000001366 0.000005797 -0.000007690 0.000008279 0.000003875 -0.000000704 0.000005580 -0.000004918 0.000012027 0.000003848 -0.000006322 0.000000384 -0.000006359 -0.000002127 0.000003195 -0.000003160 0.000005024 0.000007491 -0.000000628 0.000002856 -0.000012837 -0.000009535 0.000009634 -0.000003959 -0.000006189 0.000002154 0.000027485 -0.000002456 0.000003860 -0.000023480 0.000002123 -0.000003285 0.000004343 -0.000019927 -0.000013681 -0.000019956 0.000005390 -0.000001183 0.000003721 0.000042013 -0.000038026 0.000020710 0.000015964 -0.000030157 0.000002499 -0.000009601 0.000001050 -0.000014784 -0.000001659 0.000006449 0.000001388 0.000002529 0.000001330 0.000000421 -0.000004576 0.000004968 0.000002709 -0.000004215 0.000009626 -0.000007608 0.000002152 0.000000522 0.000001746 0.000004004 0.000001751 0.000004400 0.000007722 -0.000001869 -0.000009646 -0.000001017 0.000000482 0.000001775 0.000005642 -0.000003221 -0.000007833 0.000003529 0.000000354 -0.000003865 0.000005870 -0.000003263 -0.000003355 0.000001948 0.000001848 0.000001736 0.000004896 0.000003000 0.000003484 -0.000000755 -0.000002881 -0.000014437 0.000004022 0.000001886 0.000001312 0.000000324 0.000005099 -0.000000570 0.000004041 -0.000003159 0.000005341 -0.000002970 -0.000002835 -0.000005946 320.21429999999975 AuxInfo=1/0/N:25,22,20,17,15,13,14,16,8,18,24,11,9,10,12,19,21,7,23,6,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:43O1OO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s5s7;s9;s10;s11;s12;s13s16;;s6s18;s14;s1s5s18;s15s20;s2s3s19;s4s6;s24;s8;s8;s13;s14;s15;s16;s5;s17;s18;s18;s19;s20;s22;s6;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000278725 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:25,22,20,17,15,13,14,16,8,18,24,11,9,10,12,19,21,7,23,6,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:43O1OO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s5s7;s9;s10;s11;s12;s13s16;;s6s18;s14;s1s5s18;s15s20;s2s3s19;s4s6;s24;s8;s8;s13;s14;s15;s16;s5;s17;s18;s18;s19;s20;s22;s6;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2861.inp" -scrdir="/scratch/" chk=000278725-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 000278725 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 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| 0.000086 0.000022 0.039778 0.014591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.011942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.1494152599 286 672 286 89 89 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 43 43 43 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 0 320.21429999999975 AuxInfo=1/0/N:25,22,20,17,15,13,14,16,8,18,24,11,9,10,12,19,21,7,23,6,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:43O1OO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s5s7;s9;s10;s11;s12;s13s16;;s6s18;s14;s1s5s18;s15s20;s2s3s19;s4s6;s24;s8;s8;s13;s14;s15;s16;s5;s17;s18;s18;s19;s20;s22;s6;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.397957 0.000000 3.528780 2.326045 0.000000 4.676317 4.859784 5.285081 0.000000 2.359503 4.930937 5.101155 3.460694 0.000000 3.437774 2.600988 3.662874 2.322108 3.515890 0.000000 4.410063 7.035865 7.519545 4.878800 2.457958 5.425652 0.000000 6.764112 9.347758 9.938132 6.802760 4.867689 7.634637 2.419609 0.000000 5.398069 8.149671 8.716342 6.264201 3.757800 6.713184 1.428691 1.520686 0.000000 5.383910 7.621670 8.089371 4.448848 3.128048 5.594494 1.486410 2.424104 2.364714 0.000000 6.670543 8.973960 9.505882 5.745506 4.486821 6.953804 2.361896 1.519529 2.380276 1.433553 0.000000 3.013340 5.867939 6.259841 4.579231 1.424852 4.614785 1.426577 3.762286 2.461689 2.666062 3.767551 0.000000 5.366829 8.270888 8.859547 7.187997 4.283746 7.244345 2.473881 2.630750 1.404270 3.705633 3.760227 2.861356 0.000000 5.570683 7.338596 7.729670 3.412006 3.273805 5.029544 2.664136 3.759069 3.763434 1.419709 2.459929 3.417247 5.060123 0.000000 7.856476 9.930664 10.453676 6.181087 5.586824 7.710543 3.701768 2.632507 3.761154 2.473442 1.404148 5.062712 5.113271 2.854340 0.000000 2.930555 6.016544 6.447397 5.775454 2.485983 5.344911 2.456041 4.323764 2.815656 3.900519 4.758524 1.421494 2.462408 4.808216 6.135890 0.000000 4.280791 7.276035 7.808740 6.958985 3.769668 6.625626 2.829620 3.881472 2.423235 4.291656 4.747777 2.457304 1.415734 5.469404 6.148653 1.411407 0.000000 2.439224 3.582391 3.027253 2.999572 2.454632 2.535393 4.876641 7.251784 6.210187 5.225103 6.651046 3.841598 6.677883 4.799806 7.529307 4.552869 5.952960 0.000000 3.051722 2.437096 2.460100 2.847326 3.515820 1.470839 5.817471 8.165741 7.148593 6.086113 7.510743 4.818753 7.607689 5.526426 8.317545 5.467377 6.852943 1.561835 0.000000 6.950280 8.487083 8.875558 4.100253 4.667489 6.034759 3.892679 4.315620 4.749382 2.445899 2.809360 4.804450 6.127159 1.415167 2.452418 6.173466 6.719179 5.960281 6.584783 0.000000 1.270139 3.774333 3.750562 3.609781 1.390594 2.928330 3.786962 6.205480 4.995531 4.500124 5.870716 2.539907 5.285983 4.486692 6.950126 3.055390 4.464356 1.530623 2.539240 5.830261 0.000000 7.975636 9.712641 10.168371 5.478933 5.657308 7.309757 4.300952 3.889572 4.757518 2.839973 2.433253 5.484286 6.157805 2.464158 1.417117 6.739103 7.012528 7.228219 7.910352 1.414662 6.929926 0.000000 3.040916 1.400577 1.245128 4.346327 4.414742 2.478340 6.756649 9.150266 7.976158 7.267206 8.678133 5.566614 8.196550 6.883687 9.601417 5.865015 7.228290 2.530327 1.530185 8.021703 3.147779 9.307883 0.000000 4.262363 3.966664 4.907360 1.277280 3.517605 1.378448 4.991141 6.988541 6.305189 4.818813 6.111662 4.529711 7.070134 4.041137 6.688932 5.535482 6.715982 3.104110 2.498061 4.869317 3.455376 6.153399 3.788948 0.000000 5.190215 4.707645 6.121040 2.451768 4.394938 2.462634 5.265077 6.930408 6.397811 5.004755 6.090138 5.049915 7.175726 4.334170 6.569691 5.992050 6.973134 4.520355 3.854297 4.982597 4.551142 6.083319 4.916554 1.522550 0.000000 7.417321 10.194350 10.614918 7.624421 5.535552 8.528175 3.171552 1.108052 2.185257 3.188783 2.191557 4.427961 2.996012 4.465244 3.010583 4.875768 4.298737 7.895977 8.938414 4.905128 6.865224 4.327665 9.911235 7.908030 7.951003 0.000000 7.394731 9.798349 10.601317 7.372922 5.624391 8.109753 3.194248 1.107707 2.191906 3.187503 2.187044 4.475159 2.991483 4.434866 2.987888 4.905504 4.303833 8.011883 8.789924 4.865317 6.920367 4.294485 9.741187 7.434080 7.155447 1.775673 0.000000 6.378296 9.264067 9.892780 8.235081 5.378541 8.296661 3.468199 2.916212 2.179538 4.541383 4.298727 3.956734 1.095496 5.941562 5.542069 3.454983 2.187752 7.767667 8.689737 6.888711 6.363612 6.730533 9.241475 8.105319 8.119159 3.037527 3.015656 0.000000 4.917797 6.417544 6.747109 2.363106 2.757077 4.056617 3.047392 4.646047 4.358710 2.224880 3.479747 3.340301 5.516028 1.096106 3.947114 4.751641 5.658184 3.848731 4.492780 2.145755 3.757850 3.429576 5.899225 3.088422 3.651835 5.380541 5.327344 6.493799 0.000000 8.822821 10.958110 11.516728 7.260309 6.589761 8.766331 4.535772 2.914758 4.297818 3.467828 2.176362 5.943548 5.539296 3.950605 1.096333 6.896652 6.720730 8.600244 9.398676 3.447503 7.966450 2.185854 10.663093 7.741375 7.533887 3.040300 3.017903 5.769035 5.042899 0.000000 2.207412 5.358594 5.697898 5.940855 2.710862 5.137686 3.439900 5.413415 3.906817 4.815515 5.785635 2.170166 3.452628 5.552057 7.141580 1.091167 2.181716 4.248590 5.088959 6.954851 2.743360 7.647140 5.225141 5.597141 6.178296 5.950078 5.982381 4.358926 5.310087 7.942697 0.000000 3.221781 5.367423 5.440274 2.821227 1.021865 3.535971 2.588701 4.839982 4.000470 2.737523 4.155612 2.083680 4.800141 2.508553 5.070383 3.367719 4.531431 2.502347 3.565777 3.834527 2.047846 4.936504 4.736028 3.212854 4.163060 5.495506 5.643923 5.876271 1.863403 6.124741 3.711572 0.000000 4.694412 7.633265 8.168025 7.879801 4.646475 7.318536 3.924963 4.797589 3.420226 5.385341 5.785192 3.441631 2.180522 6.559280 7.177586 2.164491 1.095517 6.639860 7.490777 7.813888 5.124651 8.087106 7.670113 7.550896 7.797400 5.115916 5.111487 2.521926 6.711828 7.688311 2.499060 5.487653 0.000000 2.720298 3.870990 2.613777 3.988957 3.210282 3.445548 5.627634 7.993784 6.897609 6.064460 7.464038 4.511202 7.252281 5.695852 8.365445 5.032948 6.422562 1.104308 2.169524 6.838526 2.155092 8.087145 2.610397 4.148864 5.585826 8.543125 8.812864 8.320240 4.784419 9.421775 4.576784 3.337143 7.006708 0.000000 3.349832 4.484288 3.946246 2.414713 2.540343 2.880183 4.714833 6.964646 6.111815 4.766155 6.174616 3.951245 6.786971 4.120923 6.902216 4.930598 6.269887 1.100630 2.170982 5.148489 2.202700 6.459449 3.447198 2.964998 4.419133 7.577109 7.770235 7.876323 3.132432 7.985847 4.846401 2.137109 7.077179 1.798657 0.000000 4.086084 3.130467 2.747556 2.867434 4.317374 2.115985 6.576785 8.868774 7.958558 6.653217 8.070468 5.688933 8.523939 5.893086 8.740732 6.451208 7.839950 2.151705 1.109190 6.785744 3.461148 8.169644 2.128529 2.811856 4.216151 9.617767 9.524224 9.614888 4.807377 9.834922 6.117089 4.152480 8.518725 2.526900 2.362382 0.000000 7.353737 8.539409 8.863020 3.839781 5.169875 5.998112 4.813257 5.409235 5.780917 3.434146 3.904585 5.552982 7.137365 2.168758 3.444477 6.959004 7.631524 6.036697 6.521888 1.095361 6.172933 2.178957 8.020716 4.753854 4.919017 5.989728 5.939013 7.938707 2.440694 4.352432 7.646324 4.243637 8.723000 6.901049 5.128574 6.548349 0.000000 9.011963 10.607699 11.054419 6.179001 6.696248 8.135750 5.394604 4.803088 5.793429 3.935541 3.428400 6.575534 7.184742 3.452344 2.182876 7.834660 8.086530 8.128412 8.753001 2.178886 7.935798 1.095628 10.191635 6.909627 6.773368 5.138982 5.102418 7.695330 4.318366 2.519410 8.740276 5.927143 9.154570 8.979193 7.297542 8.920763 2.507769 0.000000 3.542087 2.088466 3.781038 3.240983 4.037091 1.022976 5.811196 7.976087 6.986753 6.124399 7.429545 4.944330 7.377517 5.710330 8.248998 5.464730 6.678239 3.277723 2.133534 6.744763 3.376538 7.947786 2.536284 2.097745 2.622169 8.915126 8.350272 8.387241 4.822600 9.268853 5.171151 4.246718 7.268215 4.092592 3.803240 2.859486 6.774128 8.791849 0.000000 6.197675 5.401079 6.752184 2.774402 5.338179 3.178097 6.144958 7.654945 7.274926 5.681524 6.681186 6.042951 8.141843 4.825448 6.957423 7.052819 8.019341 5.254808 4.481283 5.197445 5.496598 6.289309 5.579681 2.152230 1.103864 8.665286 7.848141 9.065833 4.164933 7.891700 7.260540 4.970833 8.868514 6.286812 5.023800 4.599136 4.927244 6.827097 3.385444 0.000000 5.151385 4.286192 6.047116 3.369452 4.790487 2.579116 5.693428 7.377084 6.721617 5.664087 6.720910 5.338183 7.320051 5.197552 7.313199 6.056895 6.997305 4.894169 4.049703 5.942473 4.772414 6.968310 4.804086 2.207899 1.103031 8.430899 7.512337 8.227333 4.557289 8.237944 6.132693 4.777778 7.708399 5.910721 5.023611 4.547334 5.965887 7.692914 2.288263 1.796117 0.000000 5.326309 5.466538 6.812284 2.748619 4.151152 3.199996 4.515018 5.957171 5.553825 4.148655 5.115016 4.553898 6.418090 3.588575 5.574432 5.562121 6.397059 4.847884 4.505560 4.211316 4.631332 5.181941 5.628823 2.152140 1.103749 6.996673 6.125943 7.314247 3.136090 6.504150 5.932356 3.883843 7.280079 5.949710 4.652754 4.958213 4.313351 5.903661 3.403919 1.776396 1.796467 0.000000 3.825641 0.993758 2.420247 5.841299 5.660461 3.593452 7.756652 10.066465 8.799610 8.449835 9.787987 6.517988 8.789537 8.245170 10.798355 6.484708 7.694173 4.317272 3.302332 9.428487 4.431796 10.636085 1.973390 4.958845 5.650418 10.888790 10.507137 9.745375 7.343939 11.812978 5.706880 6.184432 7.924527 4.416140 5.290781 3.930183 9.508245 11.550940 3.035066 6.339053 5.146099 6.395965 0.000000 C19H18N2O4 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 0 320.21429999999975 AuxInfo=1/0/N:25,22,20,17,15,13,14,16,8,18,24,11,9,10,12,19,21,7,23,6,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,25.1/rA:43O1OO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s5s7;s9;s10;s11;s12;s13s16;;s6s18;s14;s1s5s18;s15s20;s2s3s19;s4s6;s24;s8;s8;s13;s14;s15;s16;s5;s17;s18;s18;s19;s20;s22;s6;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3574178 0.1438152 0.1130156 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= 17391 NPrTT= 89832 LenC2= 14920 LenP2D= 46628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.79D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.33049244255 -1143.07336628364 0.257126158903 -1143.64374366233 -0.570377378689 -1143.71078566864 -0.067042006308 -1143.82842597004 -0.117640301403 -1143.83874681942 -0.010320849374 -1143.84172619735 -0.002979377929 -1143.84194469673 -0.000218499380 -1143.84196691953 -0.000022222805 -1143.84197111281 -0.000004193279 -1143.84194945637 0.000021656439 -1143.84194964030 -0.000000183930 -1143.84194983562 -0.000000195314 -1143.84195011856 -0.000000282942 -1143.84195016756 -0.000000049004 -1143.84195016914 -0.000000001579 -1143.84195016925 -0.000000000115 -1143.84195016928 -0.000000000024 -1143.84195017 18 1.138361496546e+03 -6.933238733885e+03 2.518885871910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034962. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.57D+02 1.39D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.94D+02 1.95D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.85D-01 6.70D-02. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.72D-04 1.06D-03. 100 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 6.58D-08 2.54D-05. 15 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 8.61D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.65D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.188 29.448 267.645 -16.578 23.181 144.106 559.982 75.650 530.857 -38.933 74.823 266.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5451.900S 2018-03-25T03:58:29.000+02:00 -18.83109 -18.78200 -18.74384 -18.74342 -14.04729 -14.04216 -10.05759 -10.01599 -10.01202 -9.98319 -9.95623 -9.92161 -9.91953 -9.91813 -9.91517 -9.91479 -9.91092 -9.90991 -9.90720 -9.90676 -9.90615 -9.90561 -9.90507 -9.90285 -9.89851 -1.03557 -0.95879 -0.95679 -0.95416 -0.86859 -0.86334 -0.80771 -0.76763 -0.74094 -0.72625 -0.69923 -0.68295 -0.67165 -0.65264 -0.64502 -0.62576 -0.59300 -0.57025 -0.55856 -0.54716 -0.53508 -0.52574 -0.50627 -0.50222 -0.48128 -0.46475 -0.45535 -0.43740 -0.43402 -0.43106 -0.42237 -0.41862 -0.40999 -0.40407 -0.40106 -0.39769 -0.38753 -0.38186 -0.37946 -0.37071 -0.36704 -0.36312 -0.35902 -0.35571 -0.35447 -0.34727 -0.34253 -0.32550 -0.32126 -0.31892 -0.31425 -0.31250 -0.30237 -0.29368 -0.29219 -0.26832 -0.25357 -0.25203 -0.23517 -0.22355 -0.21557 -0.20968 -0.20655 -0.19041 -0.07328 -0.06280 -0.04911 -0.03779 -0.03699 -0.01072 0.00120 0.01839 0.05337 0.06552 0.07936 0.08441 0.09530 0.09812 0.10161 0.10757 0.11868 0.12065 0.12543 0.12855 0.13337 0.13764 0.13852 0.14133 0.15086 0.15341 0.15935 0.16279 0.16822 0.17677 0.17952 0.18112 0.19124 0.19473 0.19720 0.19957 0.20339 0.21067 0.21798 0.22310 0.23306 0.23735 0.23956 0.25300 0.25528 0.26202 0.26671 0.26945 0.27447 0.28626 0.28894 0.29583 0.29865 0.30091 0.30903 0.31414 0.31605 0.32735 0.33620 0.34295 0.34556 0.35194 0.35359 0.35566 0.35741 0.36283 0.36688 0.37029 0.37253 0.37911 0.38258 0.38698 0.39064 0.39736 0.40239 0.41256 0.41484 0.41759 0.42795 0.43622 0.43821 0.44172 0.44845 0.44950 0.46052 0.46172 0.46481 0.47341 0.47594 0.48504 0.49693 0.50501 0.51801 0.51874 0.53168 0.54824 0.55806 0.56464 0.58378 0.58519 0.59059 0.60231 0.60554 0.61321 0.62445 0.63215 0.63491 0.64232 0.65468 0.65931 0.67292 0.68173 0.70360 0.71948 0.73135 0.74795 0.75103 0.76257 0.79125 0.79678 0.80876 0.81462 0.82013 0.83270 0.83600 0.85366 0.86296 0.88028 0.89697 0.91840 0.92020 0.93741 0.93945 0.94754 0.95380 0.95474 0.96349 0.97573 0.99572 1.00508 1.01652 1.02612 1.04179 1.05814 1.07629 1.09964 1.10956 1.11826 1.13624 1.14733 1.16762 1.17534 1.18151 1.19186 1.20120 1.21157 1.23272 1.24388 1.26354 1.26888 1.33360 1.35512 1.41109 1.42613 1.46091 1.46905 1.50009 1.51817 1.62070 1.69262 1.70939 1.74128 22.28243 22.35667 22.41127 22.45772 22.46730 22.54474 22.57732 22.58324 22.60483 22.60608 22.61976 22.63468 22.64965 22.68248 22.70327 22.71381 22.75311 22.80008 22.81326 31.48023 31.50893 41.44430 41.52294 41.55129 41.57170 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 43 O O O O N 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 H -0.254392 -0.447687 -0.212433 -0.314343 -0.451956 -0.407726 -0.053050 -0.700878 0.319979 0.204484 0.271680 0.346828 -0.456642 -0.365287 -0.427597 -0.371944 -0.229869 -0.599246 -0.126107 -0.290486 0.217406 -0.239036 0.181795 0.281251 -0.774333 0.245293 0.243692 0.242959 0.255572 0.242084 0.301292 0.327238 0.226603 0.274830 0.275812 0.297995 0.237879 0.227520 0.364514 0.253653 0.220043 0.264243 0.398367 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 O O O O N N C C C C C C C C C C C C C C C C C C C -0.254392 -0.049320 -0.212433 -0.314343 -0.124718 -0.043213 -0.053050 -0.211893 0.319979 0.204484 0.271680 0.346828 -0.213682 -0.109715 -0.185513 -0.070652 -0.003266 -0.048604 0.171888 -0.052608 0.217406 -0.011515 0.181795 0.281251 -0.036394 0.00000 -4.85746608e-01 -4.87455098e-01 1.21165673e+00 3.08187589e+02 2.94480600e+01 2.67645487e+02 -1.65784525e+01 2.31807864e+01 1.44105785e+02 -7.3410 -5.0439 -0.0004 -0.0002 0.0003 3.6981 18.2961 28.7037 42.0639 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2074 28.6938 42.0532 60.5224 61.2513 73.5146 85.7052 90.7648 94.5758 103.3078 130.1279 153.0466 171.0725 200.6927 236.7244 239.5960 247.2859 279.0722 295.3960 315.7996 349.1529 358.1279 407.8101 417.8543 427.1586 469.3045 497.8520 511.0007 514.3803 539.1049 546.5642 554.7769 568.9325 580.8083 597.7138 625.2146 625.9493 629.9279 643.1516 672.7337 683.3476 714.5568 726.0553 746.4377 771.7643 782.0173 783.1104 795.3563 823.2432 838.7247 871.2914 884.9898 908.4055 930.9816 938.5767 953.2733 966.7669 969.8029 986.3550 989.7614 991.8434 999.7711 1023.5479 1041.7192 1045.3604 1074.5224 1079.6334 1107.5038 1133.4287 1137.6175 1170.6833 1178.1319 1182.8802 1188.5650 1205.9633 1219.6645 1230.9375 1238.8696 1252.7162 1264.4830 1299.3254 1308.3436 1314.3523 1330.3153 1346.7857 1377.0176 1391.4765 1396.1684 1414.5886 1429.2759 1449.3930 1450.4478 1454.7955 1463.4984 1464.4196 1481.0754 1489.8113 1515.7529 1586.1192 1591.2916 1595.3935 1612.4063 1616.9847 1623.2773 1679.3132 2981.6836 2988.8908 2998.7571 3025.5363 3032.7773 3096.4146 3105.0498 3105.4685 3120.3095 3124.7303 3130.4514 3141.5015 3153.0786 3162.4681 3194.3856 3537.3633 3537.9475 3543.4176 5.8502 5.4515 5.9990 6.3620 6.1004 4.1100 8.3957 2.4991 1.8952 3.1245 4.1963 4.5386 4.6503 6.1227 5.3656 2.1845 5.4335 8.1270 4.9463 4.3287 3.4342 4.1507 3.6795 4.7181 3.0026 3.0482 4.0010 4.4256 2.9623 4.7759 4.4064 3.3311 3.5157 1.8399 2.8916 2.7808 6.0362 4.6434 1.7592 2.3582 1.3672 3.0653 4.7416 1.5039 3.9619 4.1656 2.0088 1.6727 4.9484 5.6073 1.3557 4.3137 1.4611 4.9938 1.5222 2.8207 1.8762 3.4195 1.3705 1.4374 4.6431 1.5968 3.3352 2.3533 1.6624 1.8641 1.8616 2.0761 1.1474 3.9346 1.5172 1.1983 1.3602 1.2209 1.9335 1.2816 1.6182 2.3507 1.7465 2.8330 2.2778 1.8907 1.5466 2.0613 1.4194 7.2452 1.2280 3.2314 2.7569 1.1748 2.3408 1.1103 1.1872 2.8647 1.1429 2.9409 2.0725 2.2385 5.9987 5.7399 6.6984 8.5573 6.8467 3.8020 9.5527 1.0610 1.0819 1.0359 1.0992 1.0606 1.0978 1.1023 1.1025 1.0874 1.0897 1.0876 1.0932 1.0959 1.0999 1.0946 1.0771 1.0775 1.0649 0.0011 0.0026 0.0063 0.0137 0.0135 0.0131 0.0363 0.0121 0.0100 0.0196 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