Gaussian 09 GINC-KIMIK2021 CBGUSER 000134898 EM64L-G09RevD.01 11-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 329.19800319999973 0 1 AuxInfo=1/0/N:24,21,17,11,12,9,10,20,15,19,16,23,18,13,14,22,25,1,8,6,7,3,4,5,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.4,22.1,24.1,25.1/rA:45FO1O1OO1NN4NCCCCC3C3C3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s6;s8s9;s8s10;s6;s7;s13s14;s14;s7;s1s13;s7;s16s18;s8;s3s16;s19s22;s17;s4s5s23;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s17;s19;s20;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12994.inp" -scrdir="/scratch/" chk=000134898.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134898 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 20 21 21 21 22 23 24 24 24 18 7 22 25 45 25 9 10 13 14 17 19 11 12 21 11 26 27 12 28 29 30 31 32 33 15 18 15 16 34 20 22 24 35 36 20 23 37 38 39 40 41 23 25 42 43 44 1.3407 1.3653 1.2249 1.3486 0.981 1.2164 1.4683 1.4661 1.3993 1.4969 1.5061 1.486 1.4683 1.468 1.4624 1.5304 1.0953 1.0979 1.5308 1.0976 1.0972 1.0984 1.0968 1.0968 1.0985 1.3956 1.391 1.4081 1.4006 1.0874 1.4018 1.4738 1.5131 1.0962 1.0956 1.3934 1.3383 1.089 1.0867 1.0961 1.0957 1.0957 1.4775 1.4673 1.096 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 A85 25 9 9 10 2 2 2 14 14 17 11 11 12 6 6 6 11 11 26 6 6 6 12 12 28 8 8 8 9 9 30 8 8 8 10 10 32 6 6 15 7 7 15 13 13 14 14 14 20 7 7 7 24 24 35 1 1 13 7 7 23 16 16 18 8 8 8 39 39 40 3 3 16 19 19 22 17 17 17 42 42 43 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 45 10 13 13 14 17 19 17 19 19 12 21 21 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 15 18 18 15 16 16 14 34 34 20 22 22 24 35 36 35 36 36 13 20 20 23 37 37 18 38 38 39 40 41 40 41 41 16 23 23 22 25 25 42 43 44 43 44 44 5 23 23 112.0963 115.6336 118.0297 119.7306 108.5774 110.3654 106.4675 109.9328 113.3878 108.0534 109.8768 110.5254 110.5423 110.5325 112.2629 108.9943 108.1653 109.9675 106.8414 110.5481 109.9276 110.7444 109.4583 108.0137 108.0881 111.0181 110.7235 109.952 109.5175 108.194 107.3306 111.0731 110.0186 110.647 108.2055 109.4991 107.2909 119.8697 120.1508 119.9794 119.9636 121.8508 118.1614 121.0645 120.541 118.3927 120.8062 120.2034 118.9826 109.2309 108.1871 107.2428 112.0185 110.1648 109.857 120.5546 119.5234 119.9218 124.2497 116.8377 118.9047 120.0654 121.2815 118.6513 112.294 110.5227 110.5233 108.3401 108.3418 106.6181 121.3158 121.4674 117.1979 120.8371 116.8813 122.2816 108.9778 113.4024 112.5482 107.0301 105.9143 108.5587 126.0731 109.5059 124.421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 45 45 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 2 2 17 17 19 19 2 2 2 14 14 14 19 19 19 2 2 14 14 17 17 12 12 12 21 21 21 11 11 11 21 21 21 11 11 11 12 12 12 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 18 18 6 6 15 15 7 7 16 16 7 7 15 15 14 14 22 22 14 14 20 20 7 7 7 35 35 35 36 36 36 1 1 13 13 7 7 37 37 3 3 16 16 19 19 22 22 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 5 23 11 26 27 11 26 27 12 28 29 12 28 29 15 18 15 18 15 16 15 16 15 16 24 35 36 24 35 36 24 35 36 23 37 23 37 23 37 9 30 31 9 30 31 10 32 33 10 32 33 39 40 41 39 40 41 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 14 34 14 34 1 20 1 20 13 34 13 34 20 22 20 22 18 38 18 38 3 23 3 23 42 43 44 42 43 44 42 43 44 16 38 16 38 22 25 22 25 19 25 19 25 4 5 4 5 -0.0045 179.9725 49.6455 170.5125 -71.3232 -158.8794 -38.0124 80.1518 -49.5909 71.3602 -169.2689 159.4494 -79.5994 39.7715 -119.993 60.1706 30.2841 -149.5523 49.4963 -132.3276 -71.3285 106.8476 167.6074 -14.2165 59.1152 -178.707 -60.2612 178.8574 -58.9648 59.481 -56.9265 65.2513 -176.3029 133.5791 -45.3816 14.2522 -164.7085 -107.864 73.1754 60.0541 -61.8186 179.7456 -177.685 60.4423 -57.9934 -60.0217 -179.8061 61.8127 177.7274 57.943 -60.4382 -60.9282 177.967 60.1792 60.9417 -60.1631 -177.9509 -53.8294 68.7443 -174.5647 -177.1049 -54.5312 62.1597 66.5591 -170.8672 -54.1762 53.7777 174.6364 -68.7236 -67.452 53.4067 170.0467 175.0868 -64.0545 52.5855 -179.9822 0.5299 -0.1455 -179.6334 -0.0836 -179.9291 -179.9198 0.2346 178.0698 -2.4315 -0.1729 179.3257 -177.8019 3.2283 0.4058 -178.564 -0.3235 -179.8291 178.6587 -0.8469 -172.6182 8.94 8.3933 -170.0485 -168.4346 -49.3368 74.3881 71.7209 -169.1813 -45.4564 -50.8832 68.2146 -168.0605 -179.8504 -0.3319 -0.0033 179.5152 -2.7916 177.2247 176.149 -3.8347 172.2196 -7.7976 -9.3411 170.6417 150.018 -30.0045 -29.9653 150.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14911 LenP2D= 46433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.28D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00376 0.00594 0.00640 0.00725 0.00867 0.00973 0.01151 0.01181 0.01278 0.01367 0.01420 0.01667 0.01675 0.01774 0.01867 0.02021 0.02038 0.02107 0.02121 0.02170 0.02225 0.02344 0.02368 0.02627 0.02861 0.03976 0.04274 0.04591 0.04781 0.04820 0.05029 0.05479 0.05590 0.05715 0.05734 0.06021 0.06155 0.06176 0.07091 0.07484 0.07545 0.07907 0.08191 0.08746 0.08980 0.09052 0.09098 0.09217 0.09656 0.09868 0.12117 0.12672 0.14673 0.14958 0.15080 0.15794 0.15990 0.16000 0.16001 0.16006 0.16034 0.16054 0.16163 0.16422 0.17602 0.17938 0.19884 0.21502 0.22549 0.22790 0.23055 0.23872 0.23927 0.24523 0.24675 0.24939 0.25012 0.25144 0.25697 0.26944 0.28024 0.29329 0.29980 0.31301 0.32085 0.32676 0.33245 0.33439 0.33836 0.33868 0.33927 0.33976 0.34004 0.34024 0.34047 0.34069 0.34102 0.34126 0.34150 0.34159 0.34179 0.34187 0.34309 0.34376 0.34632 0.34875 0.35154 0.35187 0.35539 0.35818 0.35987 0.36654 0.38357 0.39861 0.41801 0.41932 0.43926 0.44872 0.46159 0.46553 0.49317 0.51370 0.53736 0.56099 0.56195 0.57082 0.90867 0.95107 RFO step: Lambda=-9.43588107D-07. 1 2 3 0.00182804 0.00000205 0.00000000 0.00000456 0.00000436 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A78 A79 A80 A81 A82 A83 A84 A85 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 D120 D121 D122 D123 D124 2.67588 2.76362 2.39768 2.62434 1.88292 2.37667 2.81487 2.79734 2.63543 2.83924 2.94779 2.77798 2.79914 2.79303 2.78901 2.90214 2.07409 2.10001 2.91237 2.10094 2.08496 2.11670 2.08914 2.08988 2.11919 2.70001 2.71928 2.64621 2.66992 2.06350 2.68441 2.81027 2.88880 2.08934 2.08287 2.62126 2.59127 2.05936 2.06796 2.11477 2.08744 2.08706 2.81944 2.82488 2.08702 2.08557 2.08477 1.89887 1.96632 2.12948 2.09632 1.91774 1.93592 1.76548 1.90808 1.99143 1.94161 1.92142 1.96612 1.96432 1.93453 1.91960 1.89538 1.91796 1.89827 1.89744 1.92645 1.93340 1.90810 1.90826 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-0.00409 0.00163 -0.00039 -0.00035 -0.00054 -0.00017 -0.00013 -0.00032 -0.00039 -0.00036 -0.00054 -0.00006 0.00032 0.00007 0.00046 0.00028 0.00033 0.00007 0.00012 0.00435 0.00430 -0.00151 -0.00156 0.00091 0.00227 0.00096 0.00232 2.67597 2.76363 2.39773 2.62437 1.88301 2.37688 2.81513 2.79747 2.63556 2.83942 2.94818 2.77806 2.79926 2.79330 2.78927 2.90218 2.07402 2.09986 2.91238 2.10082 2.08483 2.11648 2.08910 2.08980 2.11891 2.69980 2.71944 2.64634 2.66955 2.06346 2.68477 2.81013 2.88880 2.08926 2.08284 2.62098 2.59122 2.05930 2.06792 2.11467 2.08734 2.08699 2.81901 2.82471 2.08691 2.08554 2.08466 1.89856 1.96581 2.12921 2.09659 1.91745 1.93606 1.76493 1.90830 1.99159 1.94186 1.92172 1.96560 1.96404 1.93426 1.91976 1.89520 1.91790 1.89847 1.89758 1.92602 1.93318 1.90835 1.90804 1.89149 1.89603 1.92544 1.95142 1.89877 1.90408 1.89845 1.88456 1.93863 1.90128 1.94889 1.89445 1.89669 1.88234 2.12974 2.14544 2.00761 2.04113 2.09854 2.14337 2.11180 2.10950 2.05681 2.04257 2.14849 2.09064 1.95415 1.86938 1.81390 1.97629 1.93401 1.90799 2.07545 2.04680 2.16083 2.17651 1.95963 2.14606 2.09747 2.07655 2.10904 1.97690 1.91433 1.91241 1.88731 1.88601 1.88447 2.12533 2.16502 1.99284 2.11555 2.00808 2.15921 1.90201 1.90398 1.96841 1.89621 1.88006 1.91186 2.13427 1.97576 2.17239 -0.04465 3.13700 0.94287 3.06720 -1.14139 -2.64596 -0.52163 1.55296 -0.93126 1.18413 -3.01016 2.64826 -1.51953 0.56936 -2.45494 0.71841 0.20696 -2.90288 0.90788 -2.21571 -1.22064 1.93895 2.87539 -0.24820 0.96747 -3.13943 -1.12085 3.08476 -1.02213 0.99645 -0.98279 1.19350 -3.07110 2.20278 -0.89217 0.14571 -2.94924 -2.02358 1.16465 1.03187 -1.09037 3.11303 -3.04375 1.11719 -0.96259 -1.03236 -3.11815 1.08792 3.04239 0.95660 -1.12051 -1.09505 3.07790 1.01215 1.08964 -1.02060 -3.08634 -0.98105 1.16902 -3.06241 -3.10648 -0.95641 1.09535 1.10125 -3.03187 -0.98011 0.97390 3.06377 -1.17665 -1.15638 0.93349 2.97625 3.06302 -1.13029 0.91247 -3.12353 0.12849 -0.01136 -3.04252 0.04489 -3.11309 -3.06699 0.05821 3.10878 -0.14001 -0.05132 2.98308 -3.09333 0.10729 0.06736 -3.01521 -0.02075 3.10376 3.06387 -0.09481 -3.00013 0.14159 0.20205 -2.93941 -2.90096 -0.83320 1.29532 1.26655 -2.94887 -0.82035 -0.88460 1.18316 -2.97151 3.08273 -0.04146 -0.04273 3.11627 0.10737 -3.06122 -3.08567 0.02893 2.89265 -0.21954 -0.24908 2.92191 2.71726 -0.38326 -0.45209 2.73058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000036 0.008061 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.175730e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 19 19 20 21 21 21 22 23 24 24 24 18 7 22 25 45 25 9 10 13 14 17 19 11 12 21 11 26 27 12 28 29 30 31 32 33 15 18 15 16 34 20 22 24 35 36 20 23 37 38 39 40 41 23 25 42 43 44 1.416 1.4624 1.2688 1.3887 0.9964 1.2577 1.4896 1.4803 1.3946 1.5025 1.5599 1.47 1.4812 1.478 1.4759 1.5357 1.0976 1.1113 1.5412 1.1118 1.1033 1.1201 1.1055 1.1059 1.1214 1.4288 1.439 1.4003 1.4129 1.092 1.4205 1.4871 1.5287 1.1056 1.1022 1.3871 1.3712 1.0898 1.0943 1.1191 1.1046 1.1044 1.492 1.4949 1.1044 1.1036 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A78 A79 A80 A81 A82 A83 A84 A85 25 9 9 10 2 2 2 14 14 17 11 11 12 6 6 6 11 11 26 6 6 6 12 12 28 8 8 8 9 9 30 8 8 8 10 10 32 6 6 15 7 7 15 13 13 14 14 14 20 7 7 7 24 24 35 1 1 13 7 7 23 16 16 18 8 8 8 39 39 40 3 3 16 19 19 22 17 17 17 42 42 43 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 45 10 13 13 14 17 19 17 19 19 12 21 21 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 15 18 18 15 16 16 14 34 34 20 22 22 24 35 36 35 36 36 13 20 20 23 37 37 18 38 38 39 40 41 40 41 41 16 23 23 22 25 25 42 43 44 43 44 44 5 23 23 108.7971 112.6619 122.0102 120.1102 109.8783 110.9198 101.1544 109.3247 114.1006 111.2459 110.0895 112.6502 112.5472 110.8401 109.9852 108.5975 109.8908 108.7628 108.7155 110.3777 110.7758 109.326 109.3353 108.352 108.6193 110.3171 111.8056 108.8055 109.0978 108.7695 107.9692 111.098 108.9487 111.659 108.5244 108.6714 107.8363 122.0135 122.9492 115.0152 116.9409 120.2512 122.8 121.0102 120.8721 117.8313 117.0229 123.0975 119.7926 111.9685 107.1231 103.926 113.2179 110.8136 109.3168 118.928 117.2587 123.8071 124.7176 112.2745 122.9518 120.1867 119.004 120.8023 113.2757 109.6832 109.575 108.1293 108.0609 107.9664 121.7895 124.0347 114.175 121.2191 115.0574 123.7039 108.9762 109.1012 112.7817 108.6378 107.7129 109.5436 122.3084 113.1721 124.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 D119 D120 D121 D122 D123 45 45 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 2 2 17 17 19 19 2 2 2 14 14 14 19 19 19 2 2 14 14 17 17 12 12 12 21 21 21 11 11 11 21 21 21 11 11 11 12 12 12 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 18 18 6 6 15 15 7 7 16 16 7 7 15 15 14 14 22 22 14 14 20 20 7 7 7 35 35 35 36 36 36 1 1 13 13 7 7 37 37 3 3 16 16 19 19 22 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 25 25 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 24 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 5 23 11 26 27 11 26 27 12 28 29 12 28 29 15 18 15 18 15 16 15 16 15 16 24 35 36 24 35 36 24 35 36 23 37 23 37 23 37 9 30 31 9 30 31 10 32 33 10 32 33 39 40 41 39 40 41 8 30 31 8 30 31 8 30 31 8 32 33 8 32 33 8 32 33 14 34 14 34 1 20 1 20 13 34 13 34 20 22 20 22 18 38 18 38 3 23 3 23 42 43 44 42 43 44 42 43 44 16 38 16 38 22 25 22 25 19 25 19 25 4 5 4 -2.5255 179.6937 53.9471 175.67 -65.4737 -151.6147 -29.8918 88.9645 -53.2421 68.002 -172.3332 151.7789 -86.977 32.6878 -140.724 41.0736 11.8708 -166.3316 52.0112 -126.9971 -69.9366 111.0551 164.7851 -14.2232 55.3926 -179.9208 -64.2624 176.7116 -58.6018 57.0567 -56.3742 68.3124 -176.0292 126.2158 -51.123 8.3197 -169.0191 -115.9355 66.7257 59.156 -62.4387 178.4006 -174.3295 64.0759 -55.0849 -59.1518 -178.6576 62.3436 174.2759 54.77 -64.2288 -62.7714 176.3226 57.9698 62.4155 -58.4904 -176.8432 -56.2144 66.9722 -175.4809 -177.9927 -54.8061 62.7408 63.107 -173.7064 -56.1595 55.7309 175.4897 -67.4962 -66.3657 53.3932 170.4072 175.4121 -64.8291 52.185 -178.9964 7.2843 -0.661 -174.3803 2.5986 -178.3325 -175.7194 3.3495 178.0757 -8.0196 -2.9435 170.9612 -177.1791 6.2266 3.8727 -172.7216 -1.1991 177.8431 175.5135 -5.4444 -171.6854 7.9946 11.8106 -168.5094 -166.1905 -47.7189 74.2469 72.5781 -168.9503 -46.9845 -50.6613 67.8104 -170.2238 176.6308 -2.3938 -2.4524 178.5229 6.1353 -175.4143 -176.7996 1.6507 165.4873 -12.8252 -14.1845 167.503 155.6355 -22.0891 -25.9576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 0 329.19800319999973 AuxInfo=1/0/N:24,21,17,11,12,9,10,20,15,19,16,23,18,13,14,22,25,1,8,6,7,3,4,5,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.4,22.1,24.1,25.1/rA:45FO1O1OO1NN4NCCCCC3C3C3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s6;s8s9;s8s10;s6;s7;s13s14;s14;s7;s1s13;s7;s16s18;s8;s3s16;s19s22;s17;s4s5s23;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s17;s19;s20;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235317 0.000000 5.022508 5.220660 0.000000 7.341005 5.497663 2.620347 0.000000 8.468133 4.965586 4.031611 2.287012 0.000000 2.775923 5.082895 6.373907 8.289512 8.805835 0.000000 5.654019 1.365310 4.149779 4.756540 4.286700 4.933461 0.000000 4.978397 7.322491 9.214567 11.091587 11.543472 2.856567 7.468337 0.000000 2.964707 5.950387 7.093277 8.941911 9.692343 1.468338 5.977185 2.471810 0.000000 4.142618 5.207869 7.355311 9.150766 9.340091 1.466139 5.192633 2.472689 2.483594 0.000000 3.883193 7.288251 8.449213 10.414182 11.138656 2.464634 7.320842 1.468291 1.530390 2.883441 0.000000 4.815312 6.715641 8.664025 10.588826 10.843967 2.463394 6.716928 1.467981 2.882614 1.530771 2.403442 0.000000 2.372381 4.177773 4.999156 6.906724 7.465013 1.399343 3.805207 4.252029 2.458722 2.478433 3.737960 3.750858 0.000000 4.157799 2.325266 3.605231 4.943482 5.110535 3.715029 1.496868 6.443209 4.732608 4.279928 6.104547 5.772449 2.440943 0.000000 3.641085 2.838303 4.762865 6.293671 6.497706 2.418864 2.515687 5.056036 3.530636 2.895708 4.824842 4.396824 1.395556 1.408078 0.000000 3.641505 3.506851 2.355685 4.181426 4.882083 4.188831 2.532817 7.037872 5.049810 5.074418 6.436972 6.456210 2.789509 1.400638 2.409577 0.000000 6.296280 2.358719 4.944600 5.673023 4.787282 5.351784 1.506086 7.721192 6.609851 5.284745 7.779594 6.728525 4.381887 2.458871 3.122565 3.457751 0.000000 1.340669 4.928746 4.192120 6.379980 7.300996 2.418318 4.313416 5.129080 3.057562 3.699860 4.287683 4.752893 1.390969 2.817180 2.412952 2.421486 5.002500 0.000000 6.410990 2.285291 3.556274 3.468997 2.824006 6.180335 1.486013 8.820448 7.125437 6.600339 8.540865 8.122595 4.926953 2.492946 3.792443 2.848735 2.421507 5.108824 0.000000 2.362199 4.661645 2.800419 5.059595 6.113914 3.690925 3.819011 6.481314 4.364637 4.845570 5.664133 6.031316 2.410366 2.436769 2.783359 1.401787 4.628009 1.393379 4.246746 0.000000 6.071261 8.749915 10.547779 12.505204 12.971993 4.233726 8.887580 1.462357 3.771819 3.772669 2.408331 2.408322 5.631521 7.863749 6.478697 8.419925 9.054507 6.404934 10.253627 7.783401 0.000000 4.839676 4.001916 1.224905 2.784121 3.661348 5.662234 2.932874 8.510113 6.476799 6.518868 7.881128 7.915212 4.262926 2.492188 3.768583 1.473843 3.833692 3.760799 2.449694 2.477774 9.892662 0.000000 6.126761 3.439772 2.360652 2.300734 2.377099 6.485494 2.497556 9.266210 7.351769 7.139236 8.793207 8.622528 5.122804 2.862396 4.266338 2.519054 3.401203 4.934126 1.338297 3.795318 10.689604 1.477454 0.000000 7.780597 2.819650 5.910171 6.045011 4.615118 6.726317 2.461482 8.936543 7.939953 6.526932 9.103974 7.943734 5.815231 3.790154 4.488412 4.750114 1.513080 6.470233 2.812525 6.022066 10.252925 4.824275 3.967035 0.000000 7.388499 4.581426 2.911257 1.348637 1.216422 7.930304 3.806274 10.713089 8.741036 8.604756 10.201458 10.089197 6.559904 4.325829 5.726158 3.883201 4.564871 6.270152 2.391618 5.034915 12.140214 2.579065 1.467323 4.769908 0.000000 2.327439 6.292491 6.668815 8.584196 9.579497 2.138752 6.206211 3.400503 1.095286 3.428696 2.141704 3.847403 2.652617 4.848046 3.866960 4.866100 6.976290 2.727117 7.188696 3.965677 4.545178 6.209974 7.221575 8.351357 8.545009 0.000000 3.787023 5.617359 7.369857 8.951176 9.636064 2.100153 5.886364 2.780700 1.097854 2.827955 2.166765 3.356088 2.886393 4.798909 3.620151 5.274288 6.640006 3.647932 7.026674 4.798932 4.104872 6.653963 7.363995 7.852033 8.722029 1.761164 0.000000 4.865784 4.744078 7.658913 9.192419 9.253796 2.109830 5.007499 2.781583 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6.535200 9.597836 11.258934 13.270949 13.727963 4.894286 9.678542 2.119010 4.083560 4.603296 2.698393 3.406403 6.271983 8.615506 7.269451 9.154379 9.849941 7.006969 11.009074 8.391925 1.104424 10.626246 11.417394 11.039483 12.860827 4.771490 4.212134 4.779843 5.503559 3.137551 2.427642 3.662144 3.793220 7.151310 10.101636 8.920498 11.752033 9.027444 1.799571 1.786778 0.000000 8.345864 3.876177 7.022574 7.390162 5.854187 7.066335 3.496497 9.086441 8.527463 6.665756 9.373326 7.756140 6.323800 4.638234 5.037189 5.655571 2.157445 7.046752 4.036185 6.799634 10.202367 5.941228 5.217017 1.104403 6.053917 8.961943 8.778969 6.845504 5.661521 9.422793 10.413103 7.768320 7.721544 4.660897 2.624351 2.446214 3.783562 7.655654 10.344544 10.193789 11.148027 0.000000 8.131902 2.496583 6.633722 6.583915 5.063917 6.778446 2.695935 8.907975 8.133618 6.433626 9.163699 7.727030 5.975951 4.088000 4.559319 5.199599 2.158490 6.745181 3.139063 6.455221 10.149099 5.436442 4.491950 1.103638 5.264768 8.566310 8.177473 6.357457 5.598252 9.402553 10.118746 7.764317 7.928539 4.086231 3.099832 2.557860 2.671606 7.353324 10.469702 10.150584 10.995054 1.793539 0.000000 8.311666 3.502586 5.936271 5.838094 4.119763 7.505371 2.962612 9.883629 8.894263 7.405338 9.953740 8.679726 6.498315 4.318006 5.164649 5.051998 2.204547 6.950128 2.822022 6.377260 11.130285 4.915645 3.903619 1.103211 4.464088 9.156754 9.099372 7.537906 6.524466 10.025402 10.936714 8.854768 8.689806 5.035205 2.525341 3.110040 2.350084 7.098766 11.314124 11.244623 11.995356 1.782741 1.802689 0.000000 8.536383 6.246371 3.727666 0.996400 2.385411 9.456039 5.697442 12.311523 10.221047 10.244766 11.676041 11.701677 8.093765 6.031775 7.369173 5.307905 6.703439 7.530113 4.333532 6.238458 13.753298 3.900949 3.263702 6.970947 1.952727 9.852465 10.288536 10.303086 9.922111 11.788934 12.295877 12.338675 11.815314 7.959660 6.577500 7.651237 4.487962 6.105638 14.021597 14.267791 14.251016 7.971713 7.151036 6.323673 0.000000 0.4685995 0.1040189 0.0890789 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14845 LenP2D= 46038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.57D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1222.59399597076 -1222.58856871119 0.005427259570 -1222.42435980238 0.164208908812 -1219.27633791302 3.148021889354 -1219.27628886727 0.000049045752 -1218.12635851163 1.149930355643 -1218.16979787825 -0.043439366622 -1192.21917623693 25.950621641319 -1219.46518983247 -27.246013595536 -1222.64828721887 -3.183097386401 -1222.76465096969 -0.116363750822 -1223.08144548318 -0.316794513485 -1223.09838088618 -0.016935403000 -1223.13516102072 -0.036780134546 -1223.13850245159 -0.003341430871 -1223.14012846413 -0.001626012537 -1223.14042971244 -0.000301248307 -1223.14047381688 -0.000044104444 -1223.14049368706 -0.000019870181 -1223.14049838874 -0.000004701677 -1223.14049960024 -0.000001211504 -1223.14049970030 -0.000000100057 -1223.14049971999 -0.000000019689 -1223.14049972225 -0.000000002257 -1223.14049972267 -0.000000000427 -1223.14049972261 0.000000000064 -1223.14049972271 -0.000000000099 -1223.14049972 27 1.219157781944e+03 -7.370750052538e+03 2.673155815920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66467733e+00 5.00221680e-01 -8.99595479e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031648422 -0.034168275 -0.007600090 -0.011610448 0.028576828 0.052236500 0.016635343 -0.058986846 -0.023658050 0.005068225 -0.025675941 0.012251168 0.045909837 0.037990551 -0.004509708 -0.000617522 -0.008395322 -0.012387778 0.008605419 -0.026489092 -0.014616625 -0.001880423 0.004363852 0.005282333 -0.009429396 -0.001704747 -0.001538774 -0.002210344 -0.000542244 0.004088483 0.005839861 0.000796314 0.009339162 0.005406439 0.004651068 0.005957506 -0.028314982 0.020189383 0.004945056 -0.020570422 -0.010587251 -0.010043608 0.027042658 0.020907305 -0.002278396 0.016511200 0.006025613 0.001460470 0.003135634 0.010270342 -0.013613410 0.051097150 0.009512356 0.005016825 -0.001018691 0.014221151 0.000889742 -0.014889605 -0.008570371 0.001196186 -0.004544394 0.006487016 0.008237987 -0.010577796 0.028783207 0.011168487 -0.015810951 -0.006624988 -0.003243743 0.007457991 0.012375477 -0.010183718 -0.035744124 -0.018596958 0.000496662 0.004900289 -0.003444036 -0.003466165 -0.001420539 0.004996533 0.008942817 -0.001565550 0.009203552 0.006717700 0.005534927 -0.001101167 -0.003149446 -0.000023590 -0.008541511 -0.011019900 -0.004363438 -0.000342857 0.004619287 -0.003031894 0.005359782 0.000728703 0.000098438 -0.007327968 -0.012343619 -0.001772614 0.002353803 0.003837890 0.000166087 -0.002121177 -0.006500007 -0.005232793 -0.001659918 0.002053014 -0.007854583 0.009078856 0.000133300 0.006332676 -0.003269079 -0.001576762 -0.004668532 -0.007413914 -0.011832869 -0.000771334 0.005925821 -0.001709459 -0.001933858 -0.003501083 0.004588598 -0.001744957 0.004268149 -0.004841494 -0.004946770 -0.002285587 0.005819225 0.005703816 -0.002079415 -0.000620579 0.012751980 -0.002907212 0.000727103 0.058986846 0.014467421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.17703988007 -1223.17740419277 -0.000364312697 -1223.17737885109 0.000025341673 -1223.17740735863 -0.000028507537 -1223.17754265721 -0.000135298578 -1223.17753383532 0.000008821884 -1223.17754338084 -0.000009545515 -1223.17754342060 -0.000000039762 -1223.17754357814 -0.000000157543 -1223.17754360462 -0.000000026478 -1223.17754360501 -0.000000000392 -1223.17754360510 -0.000000000089 -1223.17754360513 -0.000000000029 -1223.17754361 13 1.217473307241e+03 -7.299132574558e+03 2.638400923739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.290932 -18.811535 -18.766960 -18.754937 -18.727875 -14.157434 -14.048510 -14.006678 -10.045447 -10.006186 -10.000291 -9.986786 -9.980039 -9.978676 -9.962409 -9.951616 -9.949666 -9.943550 -9.940123 -9.939729 -9.935423 -9.934127 -9.933840 -9.924382 -9.904956 -1.118578 -1.020440 -0.982404 -0.949856 -0.937232 -0.900855 -0.853902 -0.814728 -0.783047 -0.753437 -0.727114 -0.720826 -0.716039 -0.688715 -0.672678 -0.633988 -0.623463 -0.609329 -0.589933 -0.586823 -0.573519 -0.554917 -0.536922 -0.506804 -0.504234 -0.494467 -0.480159 -0.464315 -0.448864 -0.441181 -0.440207 -0.434704 -0.433637 -0.428609 -0.422981 -0.416303 -0.412421 -0.409892 -0.404329 -0.401337 -0.388059 -0.386182 -0.381554 -0.377109 -0.366883 -0.365167 -0.355176 -0.349412 -0.347054 -0.344039 -0.339150 -0.337302 -0.331178 -0.330522 -0.325673 -0.322169 -0.310415 -0.282100 -0.275698 -0.266494 -0.251260 -0.237270 -0.208701 -0.197692 -0.187279 -0.182287 -0.181003 -0.120185 -0.085439 -0.066813 -0.030386 0.017644 0.022794 0.037611 0.045127 0.048128 0.060067 0.063640 0.070669 0.072908 0.086045 0.087497 0.093472 0.096689 0.107064 0.110341 0.116586 0.118988 0.119371 0.126650 0.129944 0.138495 0.141244 0.152467 0.153273 0.156432 0.158592 0.164951 0.168200 0.173809 0.176648 0.179342 0.181653 0.183629 0.186270 0.193580 0.204554 0.206244 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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|44 H 1S|2S|45 H 1S|2S 1.13098 0.86132 1.02486 0.92145 1.29001 1.23683 1.38961 0.43232 0.41131 0.50347 1.13288 0.85888 0.98402 0.97818 1.23872 1.12514 0.86785 0.48860 0.42543 0.27410 1.13256 0.85911 0.97891 0.86754 1.31880 1.05973 0.97830 0.42106 0.23854 0.34091 1.13239 0.85932 0.95881 0.89180 1.09222 1.11943 1.22773 0.29735 0.33561 0.46971 1.13254 0.85916 0.97556 0.85996 1.16727 1.14438 1.06144 0.32295 0.34088 0.38754 1.15915 0.83108 0.81255 0.73851 0.95292 0.96196 1.15968 0.09762 0.08127 0.36670 1.15954 0.83061 0.83574 0.86838 0.99292 0.99183 0.96920 0.19294 0.18249 0.18524 1.15940 0.83091 0.83406 0.73181 0.89764 0.92248 1.19066 0.05315 0.07038 0.37484 1.17429 0.81414 0.73171 0.65618 0.84418 0.90780 0.89216 0.05648 0.15843 0.15453 1.17430 0.81416 0.73193 0.64750 0.90279 0.78877 0.95155 0.08259 0.09134 0.20617 1.17433 0.81419 0.73256 0.62193 0.88818 0.81099 0.93569 0.09184 0.07923 0.22274 1.17433 0.81416 0.73051 0.64017 0.84449 0.90074 0.88799 0.04520 0.15817 0.18070 1.17435 0.81399 0.76078 0.34899 0.85637 0.91818 0.81009 -0.08733 -0.08741 0.19639 1.17438 0.81364 0.75956 0.36815 0.88299 0.84979 0.83201 -0.07821 -0.25615 0.19090 1.17425 0.81394 0.74217 0.57038 0.89900 0.94419 0.81161 0.09318 0.23933 0.23434 1.17426 0.81379 0.74379 0.49024 0.91296 0.89945 0.82706 -0.10332 -0.20177 0.23585 1.17444 0.81400 0.74463 0.62420 0.94932 0.85922 0.78572 0.15637 0.11190 0.10123 1.17446 0.81384 0.77067 0.35673 0.85164 0.78012 0.87108 0.02356 -0.02635 0.19687 1.17450 0.81371 0.76877 0.53841 0.78966 0.98835 0.75681 0.10719 0.10036 0.23261 1.17431 0.81398 0.74822 0.59955 0.90637 0.96349 0.76833 0.15177 0.20798 0.22390 1.17429 0.81433 0.73487 0.68500 0.80083 0.94880 0.92737 0.09374 0.22619 0.20869 1.17451 0.81368 0.77908 0.38069 0.91539 0.85573 0.73230 0.07196 0.09465 0.16114 1.17430 0.81387 0.74769 0.48248 0.88330 0.91934 0.82135 -0.05093 -0.13901 0.20589 1.17419 0.81436 0.72329 0.70501 0.90513 0.87214 0.95053 0.17562 0.15311 0.22847 1.17460 0.81384 0.80287 0.25776 0.91048 0.79414 0.74223 0.15609 0.08482 0.16984 0.51177 0.23516 0.51026 0.26276 0.50999 0.25871 0.51542 0.26521 0.50875 0.29251 0.51414 0.26798 0.51427 0.26651 0.50862 0.30197 0.50844 0.18845 0.51143 0.24956 0.51420 0.23160 0.50339 0.16715 0.50189 0.19271 0.50878 0.29922 0.51269 0.26134 0.51261 0.25937 0.50685 0.26347 0.50077 0.23297 0.51053 0.25325 0.47256 0.14239 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 44 45 F O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.202158 -0.373804 -0.195454 -0.384360 -0.251665 -0.161443 -0.208897 -0.065333 -0.389912 -0.391095 -0.371675 -0.376458 0.295598 0.462960 -0.522403 0.207690 -0.321040 0.187383 -0.270373 -0.557901 -0.614110 0.020863 0.141730 -0.701846 0.093327 0.253075 0.226973 0.231306 0.219366 0.198745 0.217886 0.219227 0.189415 0.303105 0.239017 0.254205 0.329460 0.305409 0.191997 0.225971 0.228012 0.229682 0.266260 0.236220 0.385045 0.00000 -2.43908616e+00 1.03791480e+00 -9.75496695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1995 2.6381 -2.4795 7.1793 -133.9990 -150.5336 -149.6179 -2.1531 0.4540 -14.7203 10.7178 -5.8168 -4.9010 -2.1531 0.4540 -14.7203 -111.2551 19.1205 -14.1548 -13.8443 -45.0475 13.0657 22.1679 -13.8401 -15.1353 -17.5050 -11068.6465 -2471.5546 -499.6886 -449.7199 283.6498 64.6158 -1.0087 -10.3542 58.3966 -2364.8761 -2087.8862 -498.1872 -163.4229 -21.5636 5.8616 0 -1223.1775436 9.764E-9 8.284E-5 7.9684411,-4.3246351,-3.643806,-1.6007486,0.3375161,-10.9441494 C01[X(C17H20F1N3O4)] -2.4390862 1.0379148 -0.9754967 @ -0.000054998 -0.000013720 0.000006977 0.000051615 -0.000084499 -0.000113397 -0.000016099 -0.000052769 0.000174971 0.000022282 0.000012485 0.000022640 0.000022353 0.000011244 0.000044321 0.000080261 -0.000009583 -0.000223062 0.000016071 -0.000039193 0.000213064 0.000068235 -0.000023045 0.000104560 -0.000093342 -0.000112936 0.000193561 -0.000009856 0.000156653 0.000019888 -0.000015317 -0.000047162 -0.000095144 0.000042536 0.000064041 -0.000138276 0.000148543 0.000099973 0.000075648 0.000082834 -0.000133207 -0.000004117 -0.000216258 -0.000043696 -0.000024689 0.000077344 0.000129821 0.000140244 -0.000024813 0.000137649 -0.000212828 0.000121480 0.000007018 -0.000014715 -0.000005426 0.000043307 0.000023686 -0.000214047 -0.000148966 0.000009016 -0.000098961 -0.000002283 -0.000071681 0.000012452 0.000264229 -0.000379322 0.000037095 -0.000054903 0.000130989 -0.000007242 -0.000043437 0.000017946 -0.000153272 -0.000067157 -0.000087925 -0.000005187 0.000016617 -0.000009178 0.000019829 0.000014276 -0.000044881 -0.000021850 -0.000052734 -0.000025557 0.000005603 -0.000022660 0.000028072 0.000000026 0.000031426 0.000061845 0.000007166 0.000008669 0.000007056 -0.000004294 -0.000022440 -0.000002109 0.000004702 0.000003269 0.000080177 0.000016156 0.000002519 0.000008716 0.000000065 -0.000019411 0.000042718 0.000013889 -0.000008294 0.000016040 0.000003129 -0.000006537 -0.000020030 0.000044701 0.000030255 0.000004055 0.000009703 0.000003477 0.000033725 0.000009079 -0.000020611 -0.000006505 0.000004457 0.000013662 -0.000009312 0.000010818 -0.000020173 0.000007278 0.000006720 -0.000006853 -0.000005945 -0.000012501 0.000002141 0.000009968 0.000014321 0.000003535 0.000011510 329.19800319999973 AuxInfo=1/0/N:24,21,17,11,12,9,10,20,15,19,16,23,18,13,14,22,25,1,8,6,7,3,4,5,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.4,22.1,24.1,25.1/rA:45FO1O1OO1NN4NCCCCC3C3C3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s6;s8s9;s8s10;s6;s7;s13s14;s14;s7;s1s13;s7;s16s18;s8;s3s16;s19s22;s17;s4s5s23;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s17;s19;s20;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000134898 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H20FN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.19800319999973 0 1 AuxInfo=1/0/N:24,21,17,11,12,9,10,20,15,19,16,23,18,13,14,22,25,1,8,6,7,3,4,5,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.4,22.1,24.1,25.1/rA:45FO1O1OO1NN4NCCCCC3C3C3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s6;s8s9;s8s10;s6;s7;s13s14;s14;s7;s1s13;s7;s16s18;s8;s3s16;s19s22;s17;s4s5s23;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s17;s19;s20;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13777.inp" -scrdir="/scratch/" chk=000134898-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 000134898 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000386 0.000084 0.084981 0.024856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.921050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.0808438648 290 680 290 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 0 329.19800319999973 AuxInfo=1/0/N:24,21,17,11,12,9,10,20,15,19,16,23,18,13,14,22,25,1,8,6,7,3,4,5,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.4,22.1,24.1,25.1/rA:45FO1O1OO1NN4NCCCCC3C3C3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s6;s8s9;s8s10;s6;s7;s13s14;s14;s7;s1s13;s7;s16s18;s8;s3s16;s19s22;s17;s4s5s23;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s17;s19;s20;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349751 0.000000 5.105207 5.326117 0.000000 7.556293 5.501369 2.829752 0.000000 8.601353 4.807333 4.230058 2.318916 0.000000 2.883784 5.150421 6.534043 8.472496 8.873441 0.000000 5.674972 1.462447 4.241392 4.875737 4.293964 4.942941 0.000000 5.050078 7.524586 9.399723 11.334039 11.668392 2.893645 7.572130 0.000000 2.887493 6.298416 7.268658 9.240706 9.906078 1.489565 6.195974 2.476345 0.000000 4.339179 5.134899 7.567948 9.287366 9.358586 1.480286 5.158431 2.489896 2.471675 0.000000 3.862956 7.552741 8.588458 10.688336 11.291418 2.490983 7.432306 1.481239 1.535746 2.900149 0.000000 5.023790 6.633539 8.844274 10.733068 10.828472 2.480965 6.612121 1.478010 2.883106 1.541160 2.425401 0.000000 2.459063 4.241771 5.165728 7.106916 7.552156 1.394609 3.808989 4.288112 2.523099 2.491481 3.761181 3.740831 0.000000 4.174524 2.427013 3.695643 5.088191 5.155907 3.745150 1.502463 6.550568 4.920265 4.301930 6.203071 5.737433 2.462486 0.000000 3.722255 2.876667 4.879212 6.417893 6.499341 2.469613 2.474818 5.184908 3.753036 2.906903 4.958487 4.366509 1.428785 1.400315 0.000000 3.706780 3.571208 2.410271 4.319365 4.937294 4.297249 2.528330 7.190757 5.236211 5.203932 6.565959 6.545026 2.902666 1.412863 2.469930 0.000000 6.304832 2.490212 5.144413 5.945536 4.994318 5.332518 1.559903 7.738148 6.749600 5.281142 7.766094 6.559429 4.375085 2.498370 3.082756 3.521738 0.000000 1.416015 4.958927 4.261036 6.534976 7.358867 2.489696 4.262004 5.216132 3.091279 3.824724 4.331076 4.874515 1.438979 2.760687 2.418858 2.433828 4.963444 0.000000 6.449056 2.265296 3.654141 3.596889 2.828770 6.195528 1.470042 8.921891 7.344218 6.559781 8.664796 8.027448 4.946754 2.494435 3.752877 2.834912 2.501249 5.074339 0.000000 2.393406 4.718887 2.875303 5.248601 6.222441 3.769774 3.806828 6.576294 4.434237 4.977257 5.715614 6.142769 2.493170 2.416162 2.819430 1.420529 4.659409 1.387110 4.252589 0.000000 6.212818 8.917407 10.755441 12.771560 13.088907 4.303081 8.952543 1.475880 3.808476 3.818220 2.460909 2.456746 5.687799 7.954206 6.590907 8.580962 8.996604 6.539069 10.326491 7.913319 0.000000 4.907727 4.063785 1.268795 2.924627 3.765900 5.779960 2.985516 8.673500 6.664592 6.661384 8.018749 8.021251 4.386057 2.549988 3.840316 1.487132 4.001812 3.788189 2.495420 2.515694 10.066517 0.000000 6.175621 3.414799 2.440263 2.407689 2.438232 6.536807 2.517425 9.386290 7.540790 7.171382 8.917364 8.617906 5.180600 2.880581 4.265440 2.500974 3.570567 4.920923 1.371240 3.810935 10.805147 1.491985 0.000000 7.818183 2.952900 6.165110 6.377063 4.889384 6.699535 2.560142 8.937746 8.114610 6.459935 9.107718 7.703226 5.817935 3.865871 4.459775 4.850181 1.528687 6.459255 2.972417 6.093626 10.157068 5.039868 4.208063 0.000000 7.487638 4.484868 3.048425 1.388739 1.257679 7.996046 3.824991 10.841869 8.941963 8.632492 10.351230 10.095181 6.640198 4.361866 5.732647 3.907620 4.761439 6.302337 2.418927 5.106451 12.271909 2.633597 1.494860 5.042869 0.000000 2.095882 6.627027 6.770568 8.874034 9.774853 2.130959 6.378363 3.425428 1.097563 3.416019 2.170283 3.866846 2.669795 4.978919 4.034078 4.990452 7.044783 2.680354 7.377965 3.961202 4.619619 6.337044 7.372352 8.476578 8.724031 0.000000 3.675265 6.191567 7.630764 9.334502 9.987044 2.123575 6.334753 2.740534 1.111279 2.758575 2.165951 3.299667 3.022542 5.172071 4.010290 5.582056 7.034310 3.701353 7.453459 4.922903 4.076823 6.958372 7.705635 8.304538 9.050721 1.795080 0.000000 4.975347 4.912248 7.927438 9.373927 9.396900 2.143550 5.246535 2.793214 2.809804 1.111770 3.367285 2.178489 3.005091 4.544751 3.179549 5.546018 5.532321 4.375446 6.620556 5.446998 4.119227 6.948250 7.311934 6.571903 8.714839 3.808770 2.636687 0.000000 4.718150 4.642902 7.322237 8.983532 8.831717 2.118857 4.559525 3.425792 3.415150 1.103316 3.865122 2.159449 2.627249 3.900132 2.600615 4.947695 4.420216 3.984416 6.009908 4.949745 4.608876 6.348459 6.736946 5.550408 8.200202 4.230466 3.775930 1.799059 0.000000 3.628131 7.937133 8.493268 10.793332 11.420288 2.796587 7.617707 2.163636 2.176878 3.331385 1.120108 2.730646 3.912408 6.337405 5.176419 6.583715 7.821214 4.277711 8.830261 5.638812 2.788865 8.017472 9.014625 9.216035 10.463046 2.470808 3.089929 4.063727 4.090944 0.000000 4.383871 8.379269 9.241351 11.317229 12.061091 3.435411 8.322507 2.114710 2.161777 3.891642 1.105524 3.380311 4.624337 7.060990 5.858627 7.329727 8.762912 5.036420 9.500452 6.390176 2.665973 8.742598 9.683565 10.105392 11.078219 2.510169 2.456360 4.173324 4.910075 1.800242 0.000000 6.092553 6.899638 9.650736 11.391008 11.300775 3.424129 7.020067 2.114029 3.875872 2.163614 3.382600 1.105916 4.596316 6.341486 4.975154 7.297274 6.839888 5.835132 8.473751 7.044445 2.661155 8.746603 9.201339 7.819211 10.660697 4.908175 4.100827 2.449194 2.505850 3.741923 4.210286 0.000000 4.899901 7.019285 8.764480 10.839563 10.937865 2.785851 6.774822 2.160003 3.316507 2.177010 2.727426 1.121429 3.890733 5.856820 4.580158 6.560950 6.554948 4.853199 8.171207 6.092293 2.783850 8.019416 8.702164 7.750842 10.195913 4.108260 4.008363 3.093900 2.431584 2.552781 3.738335 1.800111 0.000000 4.641409 2.571947 5.806829 7.052567 6.851869 2.742669 2.622485 5.044004 4.054076 2.603911 5.126817 4.099143 2.198844 2.140329 1.091955 3.430185 3.015043 3.429111 4.036671 3.905683 6.417813 4.679584 4.828130 4.172880 6.238497 4.578874 4.147093 2.637584 2.149117 5.469849 6.047371 4.486651 4.464818 0.000000 6.090701 3.415538 4.693332 5.811090 5.002811 5.533082 2.161317 8.018669 6.942910 5.658028 7.915452 6.843776 4.496379 2.691205 3.417256 3.345424 1.105630 4.831596 2.787663 4.397811 9.239779 3.713981 3.511104 2.211768 4.695589 7.118663 7.375381 6.089242 4.796843 7.820673 8.925694 7.225069 6.670962 3.631765 0.000000 6.026469 2.692841 5.806863 6.845255 6.032656 4.630061 2.115593 6.820775 6.089704 4.367316 6.983139 5.578596 3.899042 2.626477 2.662690 3.851764 1.102205 4.747907 3.392021 4.761013 8.031747 4.660975 4.440153 2.179253 5.727792 6.519842 6.385244 4.644222 3.432454 7.061324 8.009163 5.789902 5.593090 2.347853 1.800971 0.000000 7.497949 2.439467 4.582540 3.946187 2.544105 7.032195 2.136135 9.652803 8.209122 7.235352 9.510643 8.703944 5.858196 3.441890 4.569226 3.920108 2.822520 6.107966 1.089765 5.335231 11.044572 3.505287 2.166453 2.696984 2.634270 8.319873 8.247187 7.202182 6.626681 9.723513 10.356731 9.042915 8.892432 4.644514 3.277617 3.753835 0.000000 2.615931 5.657319 2.555912 5.155385 6.455549 4.650770 4.694109 7.338622 5.108743 5.947732 6.329555 7.016565 3.480282 3.410504 3.913738 2.173226 5.543379 2.162455 4.893075 1.094319 8.620282 2.712679 4.171981 6.936242 5.268770 4.442779 5.628705 6.445106 5.970592 6.163167 6.900885 7.970561 6.900862 4.999662 5.156374 5.743572 5.976661 0.000000 6.235288 9.368518 10.854779 13.031182 13.357393 4.616558 9.243141 2.176208 4.236567 4.241544 2.798623 2.791938 5.934960 8.206427 6.892387 8.757224 9.165814 6.667236 10.611810 8.027140 1.119085 10.233136 11.045276 10.364812 12.529418 4.912625 4.744444 4.777181 4.883432 2.662472 3.091693 3.080737 2.653225 6.810753 9.287981 8.209026 11.367381 8.673990 0.000000 7.096183 9.084013 11.406412 13.298924 13.451704 4.893069 9.231258 2.120531 4.591183 4.094078 3.411260 2.700316 6.265443 8.376360 6.986026 9.145634 9.182992 7.268038 10.648579 8.614100 1.104627 10.629832 11.248387 10.223115 12.711452 5.507865 4.723182 4.241676 4.769065 3.801415 3.664137 2.428638 3.142076 6.646316 9.510338 8.161762 11.283156 9.397026 1.800514 0.000000 6.535199 9.597835 11.258934 13.270949 13.727962 4.894285 9.678542 2.119010 4.083560 4.603296 2.698393 3.406403 6.271983 8.615506 7.269451 9.154379 9.849941 7.006969 11.009074 8.391925 1.104424 10.626245 11.417394 11.039483 12.860827 4.771490 4.212134 4.779843 5.503559 3.137550 2.427641 3.662144 3.793220 7.151311 10.101635 8.920498 11.752033 9.027444 1.799571 1.786779 0.000000 8.345864 3.876177 7.022574 7.390162 5.854187 7.066335 3.496498 9.086441 8.527463 6.665756 9.373326 7.756141 6.323800 4.638235 5.037189 5.655571 2.157445 7.046753 4.036186 6.799634 10.202367 5.941229 5.217018 1.104403 6.053917 8.961943 8.778969 6.845504 5.661521 9.422794 10.413104 7.768320 7.721544 4.660897 2.624351 2.446214 3.783562 7.655654 10.344544 10.193788 11.148027 0.000000 8.131902 2.496583 6.633722 6.583915 5.063917 6.778446 2.695935 8.907976 8.133619 6.433627 9.163699 7.727030 5.975951 4.088000 4.559319 5.199598 2.158490 6.745181 3.139063 6.455220 10.149099 5.436442 4.491950 1.103638 5.264768 8.566310 8.177474 6.357457 5.598253 9.402554 10.118746 7.764317 7.928539 4.086231 3.099832 2.557860 2.671606 7.353324 10.469702 10.150584 10.995054 1.793538 0.000000 8.311667 3.502586 5.936270 5.838094 4.119763 7.505372 2.962613 9.883629 8.894264 7.405338 9.953739 8.679726 6.498315 4.318007 5.164649 5.051998 2.204547 6.950128 2.822022 6.377260 11.130286 4.915645 3.903619 1.103211 4.464088 9.156754 9.099372 7.537906 6.524466 10.025403 10.936714 8.854768 8.689806 5.035205 2.525341 3.110040 2.350083 7.098766 11.314124 11.244622 11.995356 1.782741 1.802689 0.000000 8.536384 6.246371 3.727667 0.996400 2.385410 9.456039 5.697442 12.311523 10.221047 10.244765 11.676041 11.701677 8.093765 6.031775 7.369174 5.307905 6.703439 7.530113 4.333533 6.238458 13.753299 3.900950 3.263702 6.970947 1.952726 9.852465 10.288536 10.303086 9.922111 11.788934 12.295878 12.338675 11.815314 7.959660 6.577501 7.651237 4.487962 6.105639 14.021597 14.267791 14.251016 7.971713 7.151036 6.323673 0.000000 C17H20FN3O4 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 0 0 329.19800319999973 AuxInfo=1/0/N:24,21,17,11,12,9,10,20,15,19,16,23,18,13,14,22,25,1,8,6,7,3,4,5,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.4,22.1,24.1,25.1/rA:45FO1O1OO1NN4NCCCCC3C3C3C3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s6;s8s9;s8s10;s6;s7;s13s14;s14;s7;s1s13;s7;s16s18;s8;s3s16;s19s22;s17;s4s5s23;s9;s9;s10;s10;s11;s11;s12;s12;s15;s17;s17;s19;s20;s21;s21;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4685995 0.1040189 0.0890789 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= 18145 NPrTT= 93250 LenC2= 14845 LenP2D= 46038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.57D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1222.62953464904 -1222.59575813435 0.033776514691 -1219.91494424947 2.680813884872 -1222.72500299452 -2.810058745043 -1222.89801262251 -0.173009627989 -1222.99058123340 -0.092568610896 -1223.12390367930 -0.133322445900 -1223.17124895478 -0.047345275475 -1223.17454470406 -0.003295749279 -1223.17699116056 -0.002446456505 -1223.17712826150 -0.000137100938 -1223.17723223758 -0.000103976075 -1223.17727914359 -0.000046906011 -1223.17734419476 -0.000065051175 -1223.17739856360 -0.000054368841 -1223.17740791547 -0.000009351865 -1223.17750950873 -0.000101593264 -1223.17750969837 -0.000000189636 -1223.17750938990 0.000000308470 -1223.17750990311 -0.000000513210 -1223.17750999687 -0.000000093758 -1223.17751000016 -0.000000003295 -1223.17751000055 -0.000000000385 -1223.17751000068 -0.000000000130 -1223.17751000066 0.000000000013 -1223.17751000 25 1.217473491301e+03 -7.299133031953e+03 2.638401186787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564468. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.26D+03 2.34D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 6.34D+02 3.31D+00. 135 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.56D+00 1.17D-01. 135 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.17D-03 2.28D-03. 96 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.98D-07 3.31D-05. 17 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.57D-11 7.31D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 4.42D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 656 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.153 17.886 235.979 -7.642 -8.936 136.443 693.148 112.456 558.523 -64.543 -91.765 271.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5437.700S 2017-07-11T11:38:21.000+02:00 -24.29093 -18.81154 -18.76696 -18.75493 -18.72787 -14.15743 -14.04851 -14.00667 -10.04545 -10.00619 -10.00029 -9.98679 -9.98003 -9.97867 -9.96241 -9.95161 -9.94966 -9.94355 -9.94012 -9.93973 -9.93542 -9.93413 -9.93384 -9.92438 -9.90495 -1.11858 -1.02044 -0.98240 -0.94985 -0.93723 -0.90085 -0.85390 -0.81473 -0.78305 -0.75343 -0.72711 -0.72082 -0.71604 -0.68871 -0.67268 -0.63399 -0.62346 -0.60933 -0.58993 -0.58682 -0.57352 -0.55492 -0.53692 -0.50680 -0.50423 -0.49447 -0.48016 -0.46431 -0.44886 -0.44118 -0.44021 -0.43470 -0.43364 -0.42861 -0.42298 -0.41630 -0.41242 -0.40989 -0.40433 -0.40134 -0.38806 -0.38618 -0.38155 -0.37711 -0.36688 -0.36516 -0.35518 -0.34941 -0.34705 -0.34404 -0.33915 -0.33730 -0.33118 -0.33052 -0.32567 -0.32217 -0.31041 -0.28210 -0.27570 -0.26649 -0.25126 -0.23727 -0.20870 -0.19769 -0.18728 -0.18229 -0.18100 -0.12019 -0.08544 -0.06681 -0.03039 0.01765 0.02279 0.03761 0.04513 0.04813 0.06007 0.06364 0.07066 0.07291 0.08604 0.08749 0.09347 0.09669 0.10707 0.11034 0.11659 0.11899 0.11937 0.12665 0.12994 0.13850 0.14124 0.15246 0.15327 0.15643 0.15859 0.16495 0.16820 0.17381 0.17665 0.17934 0.18166 0.18363 0.18627 0.19358 0.20456 0.20624 0.21485 0.22132 0.22448 0.22918 0.23316 0.23800 0.24812 0.25446 0.25990 0.26236 0.26479 0.27405 0.27624 0.28436 0.29307 0.30189 0.30797 0.31282 0.31658 0.32388 0.32628 0.33415 0.33556 0.33989 0.34240 0.34544 0.34917 0.35804 0.36773 0.36974 0.37162 0.37451 0.38015 0.38295 0.39747 0.40516 0.41379 0.42036 0.42714 0.43659 0.45000 0.45072 0.45253 0.46326 0.46568 0.47653 0.49227 0.49321 0.50204 0.51022 0.53100 0.54154 0.54472 0.55338 0.56232 0.57880 0.58739 0.59339 0.60731 0.61171 0.61746 0.62542 0.64845 0.65790 0.66571 0.68219 0.70673 0.71506 0.74156 0.76136 0.76890 0.77510 0.79968 0.80170 0.81431 0.81740 0.82141 0.83588 0.84147 0.84566 0.86769 0.87598 0.88528 0.89797 0.90272 0.91350 0.92551 0.92863 0.93239 0.94601 0.96058 0.97285 0.99345 0.99690 1.00562 1.01320 1.02800 1.03404 1.04259 1.04810 1.06187 1.06927 1.08139 1.09340 1.09821 1.10244 1.11516 1.13156 1.13502 1.14018 1.14147 1.14839 1.17198 1.18088 1.19936 1.21165 1.21576 1.24411 1.28596 1.29561 1.33602 1.34526 1.42679 1.49677 1.51078 1.54052 1.57362 1.58311 1.61976 1.70603 1.71432 1.93555 22.25998 22.42926 22.48873 22.49609 22.53203 22.54478 22.55164 22.56279 22.58059 22.61126 22.61880 22.62904 22.65632 22.68575 22.70721 22.71633 22.78014 31.47539 31.51034 31.54572 41.45616 41.51517 41.53798 41.55837 52.98005 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 44 45 F O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.202170 -0.373826 -0.195463 -0.384359 -0.251665 -0.161402 -0.208831 -0.065282 -0.389891 -0.391081 -0.371651 -0.376497 0.295374 0.463143 -0.522330 0.207619 -0.321105 0.187464 -0.270382 -0.557940 -0.614160 0.020848 0.141674 -0.701822 0.093317 0.253063 0.226971 0.231315 0.219357 0.198747 0.217885 0.219231 0.189409 0.303110 0.239034 0.254188 0.329468 0.305438 0.192003 0.225983 0.228012 0.229681 0.266254 0.236224 0.385046 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 F O O O O N N N C C C C C C C C C C C C C C C C C -0.202170 -0.373826 -0.195463 0.000687 -0.251665 -0.161402 -0.208831 -0.065282 0.090143 0.059591 0.044981 0.032143 0.295374 0.463143 -0.219221 0.207619 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