Gaussian 09 GINC-KIMIK2025 CBGUSER 000060303 EM64L-G09RevD.01 29-May-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 334.28389999999973 0 1 AuxInfo=1/0/N:25,23,24,20,21,18,8,7,15,13,10,14,16,12,9,6,11,17,19,22,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,22.1,23.1/rA:44SOO1O1NCCCC3CC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s6;s2s9;;s9s12;s12;s11;s10;s1s14;s12s15;s3s5s17;s16;s16;s1s4s5;s20;s21;s23s24;s6;s7;s7;s8;s8;s10;s10;s13;s14;s14;s15;s17;s18;s20;s21;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18062.inp" -scrdir="/scratch/" chk=000060303.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 000060303 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 20 20 21 21 23 23 24 24 25 17 22 6 11 19 22 19 22 41 7 10 26 8 27 28 9 29 30 11 13 16 31 32 15 13 14 18 33 17 34 35 18 36 20 21 19 37 38 23 39 24 40 25 42 25 43 44 1.8189 1.7506 1.4358 1.3713 1.2264 1.2219 1.3795 1.3701 1.015 1.5275 1.5239 1.0996 1.5234 1.0955 1.0981 1.5017 1.0967 1.096 1.4012 1.401 1.5052 1.0981 1.0978 1.3972 1.3953 1.4917 1.3932 1.0874 1.5264 1.099 1.0989 1.3941 1.0868 1.3881 1.3881 1.5121 1.0959 1.0869 1.3949 1.0864 1.3948 1.0864 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 19 19 22 2 2 2 7 7 10 6 6 6 8 8 27 7 7 7 9 9 29 8 8 11 6 6 6 16 16 31 2 2 9 13 13 14 9 9 12 12 12 12 17 17 34 11 11 18 10 10 20 1 1 1 14 14 19 12 12 15 3 3 5 16 16 23 16 16 24 1 1 4 20 20 25 21 21 25 23 23 24 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 24 24 24 25 25 25 22 11 22 41 41 7 10 26 10 26 26 8 27 28 27 28 28 9 29 30 29 30 30 11 13 13 16 31 32 31 32 32 9 15 15 14 18 18 12 33 33 17 34 35 34 35 35 18 36 36 20 21 21 14 19 37 19 37 37 15 38 38 5 17 17 23 39 39 24 40 40 4 5 5 25 42 42 25 43 43 24 44 44 94.0729 115.0403 119.3939 120.233 120.3682 111.3351 107.2365 108.1484 110.8361 109.3776 109.8466 109.1058 111.4934 109.6173 109.7353 109.1043 107.7472 110.4851 109.8549 109.2988 108.6117 110.5344 108.0147 120.9341 119.9106 119.1431 111.7398 110.723 110.5198 109.3403 108.2619 106.0658 123.4862 116.1902 120.3008 119.9732 120.0358 119.9908 120.4405 119.2448 120.3042 112.3445 108.0739 110.5505 109.7968 111.7238 103.9561 120.0542 120.4247 119.5197 119.5016 119.5214 120.977 110.8952 105.807 108.7146 111.431 112.2751 107.4381 120.0013 120.7576 119.2403 125.0052 123.6077 111.3867 119.5162 121.1334 119.3504 119.5061 121.0868 119.4069 123.4011 109.2707 127.3277 119.9927 120.0072 120.0001 120.0019 120.0078 119.9902 120.006 119.9951 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 22 22 22 17 17 11 11 11 6 6 22 22 41 41 19 19 41 41 2 2 2 10 10 10 26 26 26 2 2 2 7 7 7 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 8 8 13 13 8 8 11 11 6 6 31 31 32 32 2 2 9 9 14 14 18 18 13 13 13 18 18 18 13 13 14 14 12 12 12 34 34 34 35 35 35 11 11 36 36 10 10 21 21 10 10 20 20 1 1 14 14 37 37 16 16 39 39 16 16 40 40 20 20 42 42 21 21 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 17 17 17 22 22 6 6 6 11 11 19 19 19 19 22 22 22 22 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 15 15 15 15 13 13 13 13 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 14 19 37 4 5 7 10 26 9 15 3 17 3 17 1 4 1 4 8 27 28 8 27 28 8 27 28 16 31 32 16 31 32 16 31 32 9 29 30 9 29 30 9 29 30 11 13 11 13 11 13 2 15 2 15 12 33 12 33 20 21 20 21 20 21 18 36 18 36 9 33 9 33 17 34 35 17 34 35 15 38 15 38 1 19 37 1 19 37 1 19 37 12 38 12 38 23 39 23 39 24 40 24 40 3 5 3 5 3 5 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -123.3106 -2.3432 112.7914 -178.6923 1.557 47.4524 168.8519 -72.7385 -16.6745 165.064 178.5256 -1.7006 -0.6733 179.1005 -0.1814 -179.9196 179.0164 -0.7218 -62.948 175.6882 56.4699 177.7751 56.4113 -62.8069 56.5145 -64.8493 175.9324 76.7026 -45.4421 -162.6698 -161.5846 76.2707 -40.957 -40.6007 -162.7454 80.0268 45.6312 -74.1795 167.4721 168.0577 48.2471 -70.1013 -74.1044 166.085 47.7366 -17.078 164.205 103.4784 -75.2386 -138.1876 43.0954 1.1579 179.351 179.8846 -1.9222 -179.9651 -1.1382 1.2949 -179.8782 -89.983 89.9987 32.9518 -147.0666 148.0813 -31.9371 179.7206 -0.7221 1.4 -179.0427 179.7127 0.8983 -0.14 -178.9544 90.0022 -148.7108 -35.5518 -90.145 31.142 144.3009 -0.4027 179.8973 179.7446 0.0447 -81.2381 161.1757 40.5997 158.4667 40.8805 -79.6955 43.6736 -73.9125 165.5114 -0.2254 179.4791 -179.7867 -0.0822 179.9877 -0.0337 0.0063 179.9849 -179.9837 -0.1409 -0.0023 179.8405 -177.6135 2.609 -56.9941 123.2284 66.3812 -113.3963 -0.0055 -179.9965 -179.9844 0.0245 -0.0026 179.9589 -179.8481 0.1134 0.0007 -179.9874 179.9917 0.0037 0.0034 179.9914 -179.9581 0.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94109 LenC2= 14546 LenP2D= 44827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.22D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00197 0.00304 0.00432 0.00516 0.00702 0.00992 0.01483 0.01603 0.01631 0.01672 0.01762 0.02023 0.02100 0.02112 0.02134 0.02146 0.02156 0.02157 0.02158 0.02160 0.02167 0.02176 0.02197 0.02203 0.02224 0.02243 0.02891 0.03531 0.03755 0.04084 0.04212 0.04256 0.04585 0.04766 0.04950 0.05253 0.05533 0.05600 0.05643 0.05946 0.07924 0.08065 0.08114 0.08787 0.09156 0.09236 0.09548 0.11391 0.12872 0.13050 0.15574 0.15678 0.15940 0.15992 0.15997 0.16000 0.16001 0.16003 0.16006 0.16017 0.16357 0.18524 0.20300 0.20759 0.20951 0.21681 0.21983 0.22009 0.22088 0.22650 0.23514 0.23545 0.23695 0.24407 0.24597 0.24971 0.25003 0.25064 0.25203 0.26345 0.28608 0.29458 0.29799 0.30722 0.30932 0.31530 0.32231 0.33698 0.33749 0.33843 0.33890 0.33905 0.34001 0.34049 0.34090 0.34151 0.34200 0.34287 0.35129 0.35180 0.35197 0.35234 0.35242 0.35268 0.35271 0.35399 0.36915 0.40686 0.42016 0.42311 0.42895 0.45036 0.45149 0.46129 0.46312 0.46487 0.46632 0.46638 0.46962 0.47434 0.47579 0.49218 0.49826 0.91790 0.94190 RFO step: Lambda=-1.08480675D-08. 1 2 0.00162886 0.00000099 0.00000054 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 D125 D126 3.60464 3.50689 2.82331 2.65890 2.37139 2.34962 2.65017 2.66825 1.93599 2.90944 2.91365 2.09851 2.91963 2.08969 2.09223 2.87879 2.09599 2.08980 2.68554 2.67274 2.87867 2.09170 2.09171 2.67449 2.67273 2.87235 2.68497 2.07514 2.93655 2.09253 2.08847 2.65763 2.06794 2.68259 2.68087 2.90087 2.08553 2.07362 2.66903 2.06914 2.67224 2.07436 2.67371 2.07135 2.67088 2.07127 2.07097 1.59768 2.03420 2.09989 2.10408 2.07920 1.91578 1.84957 1.86978 1.98551 1.91535 1.92344 1.92064 1.90751 1.89925 1.92536 1.93030 1.88008 1.93971 1.90791 1.92651 1.91536 1.91667 1.85581 2.10065 2.12287 2.05952 1.99639 1.87127 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0.00004 0.00008 0.00009 0.00009 0.00013 0.00014 0.00060 0.00051 0.00053 0.00064 0.00055 0.00057 0.00057 0.00049 0.00051 0.00014 0.00015 0.00016 0.00007 0.00007 0.00008 0.00008 0.00009 0.00010 -0.00015 -0.00019 -0.00017 -0.00021 -0.00018 -0.00022 -0.00007 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00061 0.00067 0.00065 0.00071 0.00065 0.00072 0.00004 0.00005 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00006 0.00009 0.00009 0.00012 0.00012 0.00013 0.00015 0.00012 0.00013 0.00016 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00008 -0.00009 0.00001 -0.00002 0.00007 0.00005 -0.00009 -0.00013 -0.00010 -0.00013 -0.00016 -0.00020 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00006 0.00001 0.00005 0.00000 -0.00006 -0.00001 -0.00004 0.00001 -0.00018 0.00011 -0.00011 -0.00004 -0.00004 0.00003 0.00012 -0.00008 0.00000 0.00006 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00014 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00016 -0.00001 -0.00004 0.00006 0.00004 0.00007 0.00004 -0.00006 -0.00009 0.00000 -0.00002 -0.00007 0.00004 0.00000 0.00002 0.00003 -0.00004 -0.00003 0.00005 0.00002 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00015 0.00001 -0.00003 -0.00002 -0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00002 -0.00007 -0.00001 0.00011 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00009 0.00004 0.00017 -0.00020 -0.00010 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00073 0.00057 0.00070 -0.00022 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0.00000 0.00000 0.00004 3.60446 3.50701 2.82319 2.65886 2.37134 2.34966 2.65028 2.66817 1.93600 2.90950 2.91365 2.09853 2.91962 2.08969 2.09224 2.87879 2.09600 2.08980 2.68558 2.67272 2.87871 2.09172 2.09170 2.67448 2.67276 2.87237 2.68496 2.07515 2.93669 2.09251 2.08847 2.65765 2.06794 2.68262 2.68088 2.90091 2.08552 2.07362 2.66904 2.06913 2.67225 2.07437 2.67371 2.07135 2.67088 2.07127 2.07097 1.59770 2.03436 2.09988 2.10404 2.07926 1.91582 1.84964 1.86982 1.98545 1.91526 1.92345 1.92061 1.90744 1.89929 1.92537 1.93032 1.88010 1.93967 1.90788 1.92656 1.91538 1.91666 1.85581 2.10060 2.12291 2.05953 1.99654 1.87127 1.87378 1.93432 1.91084 1.87210 2.14942 2.02479 2.10874 2.11613 2.06431 2.10255 2.13416 2.06919 2.07983 1.96500 1.93128 1.93802 1.85176 1.89747 1.87621 2.09165 2.07160 2.11994 2.11411 2.10081 2.06822 1.96623 1.87015 1.86533 1.95200 1.91216 1.89457 2.10783 2.09138 2.08394 2.16492 2.16422 1.95392 2.10637 2.07837 2.09837 2.11134 2.08485 2.08699 2.19299 1.90302 2.18717 2.10009 2.09046 2.09264 2.09474 2.09297 2.09547 2.08561 2.09910 2.09847 -2.14099 0.01306 2.04119 3.12970 -0.00997 0.76768 2.91868 -1.31097 -0.23016 2.93467 3.13232 0.00664 -0.00494 -3.13061 0.00394 -3.13574 3.14126 0.00158 -1.07879 3.08766 1.03887 3.13549 1.01876 -1.03003 0.97171 -1.14503 3.08937 1.24471 -0.90755 -2.91442 -2.93202 1.19890 -0.80797 -0.77267 -2.92494 1.35138 0.83942 -1.27734 2.97045 2.94540 0.82864 -1.20676 -1.25959 2.90683 0.87144 -0.31178 2.81101 1.80059 -1.35981 -2.44854 0.67425 -0.00812 3.10916 -3.13158 -0.01430 -3.12182 0.01800 0.00139 3.14122 -1.31500 1.81734 0.80291 -2.34793 2.86458 -0.28626 3.13311 -0.00867 0.01417 -3.12761 -3.10898 0.03439 0.01139 -3.12843 1.71294 -2.50136 -0.41928 -1.40696 0.66192 2.74400 -0.01161 3.12017 3.10893 -0.04247 -1.16797 3.00740 0.90591 3.00030 0.89248 -1.20901 0.98699 -1.12083 3.06087 -0.00087 -3.13270 3.14091 0.00908 3.13002 0.00124 -0.00249 -3.13127 -3.12902 0.01851 0.00356 -3.13210 -3.13905 -0.01337 -0.97626 2.14942 1.13545 -2.02205 0.00024 3.14141 3.12888 -0.01313 -0.00237 -3.13893 3.13328 -0.00329 0.00101 3.13962 -3.14017 -0.00156 0.00005 -3.13857 3.13660 -0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.008152 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.147212e-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 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 20 20 21 21 23 23 24 24 25 17 22 6 11 19 22 19 22 41 7 10 26 8 27 28 9 29 30 11 13 16 31 32 15 13 14 18 33 17 34 35 18 36 20 21 19 37 38 23 39 24 40 25 42 25 43 44 1.9075 1.8558 1.494 1.407 1.2549 1.2434 1.4024 1.412 1.0245 1.5396 1.5418 1.1105 1.545 1.1058 1.1072 1.5234 1.1092 1.1059 1.4211 1.4144 1.5233 1.1069 1.1069 1.4153 1.4143 1.52 1.4208 1.0981 1.554 1.1073 1.1052 1.4064 1.0943 1.4196 1.4187 1.5351 1.1036 1.0973 1.4124 1.0949 1.4141 1.0977 1.4149 1.0961 1.4134 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 17 6 19 19 22 2 2 2 7 7 10 6 6 6 8 8 27 7 7 7 9 9 29 8 8 11 6 6 6 16 16 31 2 2 9 13 13 14 9 9 12 12 12 12 17 17 34 11 11 18 10 10 20 1 1 1 14 14 19 12 12 15 3 3 5 16 16 23 16 16 24 1 1 4 20 20 25 21 21 25 23 23 24 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 24 24 24 25 25 25 22 11 22 41 41 7 10 26 10 26 26 8 27 28 27 28 28 9 29 30 29 30 30 11 13 13 16 31 32 31 32 32 9 15 15 14 18 18 12 33 33 17 34 35 34 35 35 18 36 36 20 21 21 14 19 37 19 37 37 15 38 38 5 17 17 23 39 39 24 40 40 4 5 5 25 42 42 25 43 43 24 44 44 91.5405 116.5509 120.3149 120.555 119.1296 109.7662 105.9724 107.1306 113.7611 109.7417 110.2052 110.0443 109.292 108.8189 110.3152 110.5979 107.7205 111.137 109.3154 110.3807 109.7423 109.8168 106.3302 120.3586 121.6312 118.0018 114.3848 107.2158 107.3617 110.8296 109.4874 107.2657 123.1527 116.011 120.8226 121.2452 118.2767 120.4668 122.2786 118.5566 119.1647 112.5857 110.6573 111.0393 106.1019 108.7176 107.4925 119.8429 118.6932 121.4639 121.1284 120.3681 118.5014 112.652 107.1496 106.8656 111.8524 109.5644 108.5494 120.7689 119.8277 119.401 124.0427 123.9973 111.9535 120.6859 119.0842 120.2259 120.97 119.4539 119.5752 125.6522 109.0354 125.3123 120.3257 119.7751 119.8991 120.0196 119.9186 120.0612 119.4971 120.2693 120.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 22 22 22 17 17 11 11 11 6 6 22 22 41 41 19 19 41 41 2 2 2 10 10 10 26 26 26 2 2 2 7 7 7 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 8 8 13 13 8 8 11 11 6 6 31 31 32 32 2 2 9 9 14 14 18 18 13 13 13 18 18 18 13 13 14 14 12 12 12 34 34 34 35 35 35 11 11 36 36 10 10 21 21 10 10 20 20 1 1 14 14 37 37 16 16 39 39 16 16 40 40 20 20 42 42 21 21 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 17 17 17 22 22 6 6 6 11 11 19 19 19 19 22 22 22 22 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 15 15 15 15 13 13 13 13 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 14 19 37 4 5 7 10 26 9 15 3 17 3 17 1 4 1 4 8 27 28 8 27 28 8 27 28 16 31 32 16 31 32 16 31 32 9 29 30 9 29 30 9 29 30 11 13 11 13 11 13 2 15 2 15 12 33 12 33 20 21 20 21 20 21 18 36 18 36 9 33 9 33 17 34 35 17 34 35 15 38 15 38 1 19 37 1 19 37 1 19 37 12 38 12 38 23 39 23 39 24 40 24 40 3 5 3 5 3 5 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -122.7116 0.7157 116.9116 179.3308 -0.5567 44.0137 167.2572 -75.0875 -13.2148 168.1171 179.4409 0.3439 -0.2886 -179.3856 0.2358 -179.6521 179.9692 0.0813 -61.8175 176.8994 59.5133 179.6481 58.365 -59.0212 55.6664 -65.6167 176.9972 71.2879 -52.0233 -167.0115 -168.0249 68.6638 -46.3243 -44.2944 -167.6056 77.4062 48.0772 -73.2056 170.1755 168.7466 47.4638 -69.1552 -72.1842 166.5329 49.914 -17.8426 161.0853 103.1898 -77.8823 -140.2677 38.6602 -0.4624 178.1438 -179.4285 -0.8223 -178.8697 1.0311 0.0826 179.9833 -75.4137 104.0466 45.9282 -134.6115 164.0591 -16.4806 179.515 -0.4983 0.8134 -179.1999 -178.1332 1.9666 0.6509 -179.2492 98.2134 -143.2415 -23.9535 -80.5443 38.0008 157.2888 -0.6651 178.7723 178.1288 -2.4338 -66.9176 172.3112 51.8953 171.9002 51.129 -69.2869 56.5511 -64.2201 175.364 -0.05 -179.4898 179.9637 0.5239 179.3299 0.0627 -0.1403 -179.4074 -179.2719 1.0702 0.2024 -179.4555 -179.8201 -0.7226 -55.9018 123.1957 65.1044 -115.7982 0.0124 179.9889 179.2712 -0.7523 -0.1364 -179.8462 179.5212 -0.1887 0.0568 179.8881 -179.9196 -0.0883 0.0044 -179.8269 179.7138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.28389999999973 AuxInfo=1/0/N:25,23,24,20,21,18,8,7,15,13,10,14,16,12,9,6,11,17,19,22,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,22.1,23.1/rA:44SOO1O1NCCCC3CC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s6;s2s9;;s9s12;s12;s11;s10;s1s14;s12s15;s3s5s17;s16;s16;s1s4s5;s20;s21;s23s24;s6;s7;s7;s8;s8;s10;s10;s13;s14;s14;s15;s17;s18;s20;s21;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.814475 0.000000 3.859358 8.230255 0.000000 2.629178 9.433767 4.618236 0.000000 2.554341 8.742479 2.312607 2.323894 0.000000 7.168162 1.435804 9.151421 9.711105 9.351640 0.000000 6.878674 2.447593 9.145024 9.310439 9.138702 1.527515 0.000000 5.418752 2.933369 7.915966 7.806721 7.718730 2.485445 1.523415 0.000000 4.705197 2.442154 6.660757 7.262642 6.776491 2.778399 2.485347 1.501656 0.000000 8.689107 2.383369 10.539813 11.232937 10.846418 1.523889 2.512267 3.846225 4.237379 0.000000 5.560043 1.371332 6.918493 8.183219 7.412478 2.368298 2.791486 2.526154 1.401170 3.646960 0.000000 3.405339 4.159655 4.290451 5.895956 4.796644 4.990546 4.894765 3.799217 2.427041 6.388243 2.790493 0.000000 3.518874 3.697326 5.429907 6.042934 5.459672 4.169662 3.783898 2.513133 1.400985 5.634685 2.416193 1.395333 0.000000 2.760130 5.651116 3.005980 4.886737 3.505510 6.449848 6.244207 5.012076 3.791457 7.867711 4.282204 1.491727 2.500395 0.000000 5.491874 2.350328 6.064566 8.077914 6.939748 3.626783 4.175659 3.808538 2.427134 4.731289 1.397211 2.413910 2.788739 3.780097 0.000000 9.287170 3.039324 11.007034 11.830889 11.388837 2.507360 3.830065 4.967664 5.157995 1.505154 4.344736 7.086322 6.501974 8.563844 5.183855 0.000000 1.818858 6.386147 2.417320 3.814108 2.389756 7.089894 7.011976 5.700251 4.570366 8.555415 5.058938 2.507236 3.334984 1.526351 4.557380 9.083239 0.000000 4.527621 3.637773 4.697465 7.010534 5.674341 4.774262 5.050996 4.304111 2.802503 6.010842 2.418002 1.393228 2.415401 2.498814 1.394096 6.521373 3.334953 0.000000 2.663292 7.808504 1.226394 3.535238 1.379518 8.575892 8.481436 7.158662 6.026997 10.026705 6.474577 3.816067 4.744158 2.510551 5.829212 10.536743 1.512119 4.506758 0.000000 9.669122 3.253100 10.920646 12.254729 11.565453 3.322972 4.744433 5.770908 5.627215 2.500025 4.533264 7.212970 6.883406 8.673510 5.024543 1.388117 9.213459 6.401183 10.593954 0.000000 9.730616 4.127245 11.751545 12.173579 11.937887 3.323366 4.509353 5.562624 5.942396 2.500269 5.308349 7.928314 7.255456 9.367369 6.203513 1.388107 9.720421 7.470035 11.191382 2.416028 0.000000 1.750555 8.502275 3.524799 1.221916 1.370081 8.910905 8.595911 7.118603 6.395593 10.430758 7.214538 4.808781 5.129843 3.742361 6.992121 11.011826 2.612467 5.867467 2.373922 11.344186 11.447922 0.000000 10.459632 4.453118 11.598946 12.996423 12.283463 4.546282 6.017304 6.958122 6.755154 3.781898 5.627498 8.166565 7.942667 9.580087 5.945900 2.404257 9.973134 7.269995 11.309200 1.394886 2.789887 12.090697 0.000000 10.516378 5.126439 12.384299 12.919811 12.634628 4.546431 5.833624 6.786250 7.019745 3.781932 6.268586 8.804647 8.267057 10.212413 6.970617 2.404083 10.443157 8.226606 11.870563 2.789644 1.394837 12.187958 2.416012 0.000000 10.860641 5.260996 12.312155 13.314537 12.799175 5.047930 6.478228 7.401959 7.378103 4.281155 6.406240 8.912843 8.577060 10.310591 6.857428 2.776000 10.561619 8.136492 11.926258 2.415824 2.416020 12.494447 1.394770 1.394915 0.000000 6.849448 2.062604 9.075336 9.336309 9.115441 1.099648 2.158048 2.686525 3.001633 2.160857 2.725576 5.105762 4.280211 6.511099 3.902655 2.618060 6.918642 4.953490 8.422056 3.525235 3.029396 8.593279 4.517152 4.141658 4.771454 0.000000 7.480575 3.399335 10.033403 9.795078 9.846896 2.181700 1.095546 2.155957 3.425128 2.750782 3.841776 5.842999 4.636766 7.133384 5.235719 4.034055 7.819640 6.090312 9.294878 5.163218 4.439743 9.186186 6.378197 5.807977 6.649588 2.545146 0.000000 7.375828 2.679499 9.339036 9.806841 9.493328 2.159951 1.098087 2.149789 2.838303 2.774312 3.028440 5.060765 4.044772 6.388066 4.289175 4.228619 7.355085 5.159052 8.766859 4.983326 5.108192 9.046090 6.342265 6.440732 6.967617 3.065754 1.771838 0.000000 5.148577 3.489539 8.042846 7.440725 7.599858 2.841803 2.158366 1.096734 2.123449 4.205952 3.118023 4.183941 2.900992 5.294386 4.340938 5.129258 5.700770 4.766930 7.174982 6.038260 5.468041 6.856618 7.099345 6.621018 7.354459 2.604860 2.417602 3.050399 0.000000 5.488733 3.841683 8.042178 7.706325 7.728312 3.429198 2.150720 1.095987 2.147266 4.647211 3.336139 4.069291 2.718179 5.084639 4.503913 5.896244 5.886794 4.795461 7.260018 6.717887 6.502065 7.089490 7.955274 7.773767 8.422325 3.735900 2.548500 2.396471 1.774114 0.000000 9.137071 2.534711 10.689779 11.713506 11.172049 2.170781 2.903067 4.269198 4.511444 1.098093 3.801721 6.525479 5.871652 8.001362 4.749472 2.136830 8.845600 6.051288 10.271832 2.635726 3.339192 10.853477 4.001737 4.496234 4.758933 3.062432 3.286064 2.736046 4.850382 4.940533 0.000000 9.179379 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6.371033 5.965496 8.498705 9.321819 3.705236 0.000000 3.024887 6.267566 3.386981 4.801523 3.545363 6.961718 6.456998 5.116871 4.100092 8.396955 4.872743 2.176672 2.696462 1.105168 4.615883 9.250055 2.176785 3.442218 2.824661 9.255058 10.295019 3.749010 10.282491 11.230310 11.227859 7.077537 7.278012 6.561239 5.434540 4.935012 8.435403 8.974518 2.467060 1.784163 0.000000 6.152399 2.575808 6.997427 8.890943 7.793011 4.048353 4.818873 4.719272 3.446201 4.831201 2.165105 3.457530 3.904625 4.738128 1.094305 5.014084 5.362752 2.186760 6.702383 4.358418 6.265543 7.794038 5.184545 6.869805 6.405667 4.376132 5.872671 4.855088 5.270949 5.484486 4.722077 5.870205 5.002679 4.845177 5.583234 0.000000 2.465363 6.245628 2.820902 4.585696 3.127522 7.183531 7.321628 6.152284 4.836985 8.559883 4.971805 2.745225 3.826069 2.186620 4.208032 8.924046 1.103616 3.027373 2.156918 8.616894 9.861656 3.393781 9.287171 10.454843 10.190393 7.006870 8.215373 7.675834 6.206016 6.508103 8.773309 9.332042 4.216034 2.531074 3.088188 4.834744 0.000000 4.716627 4.560083 4.543029 7.213671 5.678707 5.866308 6.174159 5.463511 3.940543 6.979410 3.433203 2.184902 3.432262 2.761051 2.167284 7.357836 3.339493 1.097313 4.432049 6.829360 8.546330 6.006949 7.606630 9.182751 8.761726 6.067621 7.241600 6.214620 5.949622 5.924637 6.898891 7.908891 4.341698 2.562943 3.781931 2.516349 2.844268 0.000000 8.850399 2.640713 10.429034 11.600338 10.932757 3.263162 4.619600 5.509273 5.108374 2.761208 3.843729 6.470324 6.273841 7.935301 4.114604 2.173744 8.543769 5.507969 9.995499 1.094940 3.430174 10.658432 2.179628 3.918832 3.445112 3.689245 5.277790 4.668852 5.948696 6.438269 2.661436 3.802721 7.238979 8.211601 8.608145 3.506444 8.048735 6.018144 0.000000 10.081238 4.756613 12.887350 12.505562 12.641723 3.692038 4.667520 5.833166 6.465527 2.752072 5.982589 8.667790 7.833663 10.132840 7.018514 2.179225 10.569576 8.289364 12.103103 3.435423 1.097706 11.907004 3.915164 2.176439 3.440502 3.455623 4.358665 5.225758 5.703990 6.691809 3.641377 2.384835 8.389349 10.794676 10.515486 6.961861 10.296441 9.131797 4.338427 0.000000 3.653522 9.822894 2.630446 2.632111 1.024484 10.499911 10.225096 8.773808 7.820388 11.997260 8.462222 5.803769 6.493011 4.449185 7.965967 12.563158 3.398969 6.679952 2.115914 12.455910 13.410826 2.109872 13.192853 14.099836 13.998989 10.273317 10.939487 10.577625 8.671520 8.719193 12.241109 12.589703 6.179928 4.662159 4.337790 8.738139 4.033628 6.537351 11.927381 13.662542 0.000000 10.247466 4.872966 11.803119 12.910366 12.294403 5.351528 6.848605 7.656782 7.211823 4.737811 5.928766 8.305952 8.279117 9.672479 5.932562 3.450664 9.986091 7.208062 11.387131 2.175755 3.913590 12.008628 1.096110 3.437237 2.179315 5.380685 7.368727 7.068008 7.869608 8.675756 4.890715 5.578053 9.266711 9.917222 10.481136 5.129942 9.285544 7.496433 2.507958 5.011265 13.267669 0.000000 11.315116 6.272986 14.014040 13.715420 13.824748 5.617563 6.874593 7.884237 8.221317 4.730981 7.488934 10.104639 9.507269 11.535802 8.212982 3.454518 11.756398 9.498775 13.265784 3.919984 2.178791 13.116566 3.438525 1.096066 2.179674 5.214047 6.733647 7.443786 7.675052 8.856969 5.487633 4.724219 10.181105 12.135978 12.088001 7.902652 11.280433 10.162296 5.014879 2.502569 14.835455 4.345980 0.000000 11.397221 6.326317 13.534570 13.909269 13.674366 6.259833 7.744934 8.639586 8.535626 5.470382 7.476198 9.959721 9.703404 11.344438 7.780398 3.947136 11.505681 9.054181 12.951858 3.445951 3.443447 13.170283 2.183124 2.181391 1.095910 5.983930 7.947735 8.179700 8.589639 9.690190 5.962805 5.928902 10.564330 11.763129 12.081732 7.173879 10.839108 9.475923 4.351417 4.346559 14.662182 2.513660 2.514233 0.000000 0.4555798 0.0689321 0.0683552 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94109 LenC2= 14417 LenP2D= 44246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.74D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 274 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1450.07536310378 -1449.81272507925 0.262638024534 -1450.42565591816 -0.612930838907 -1450.53196901905 -0.106313100898 -1450.56842878014 -0.036459761088 -1450.58196415836 -0.013535378222 -1450.58286819466 -0.000904036298 -1450.58293481225 -0.000066617591 -1450.58294867190 -0.000013859644 -1450.58291199210 0.000036679802 -1450.58291874291 -0.000006750815 -1450.58291464295 0.000004099965 -1450.58292106871 -0.000006425768 -1450.58292125659 -0.000000187876 -1450.58292126068 -0.000000004095 -1450.58292126101 -0.000000000326 -1450.58292126099 0.000000000020 -1450.58292126099 -0.000000000004 -1450.58292126 18 1.446264961757e+03 -7.695620360596e+03 2.650494686840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25512892e-01 -3.93679800e-01 3.03413159e-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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045315988 -0.029707133 -0.018483371 -0.013334728 0.013954598 0.008773181 0.011772303 0.032285724 0.024155757 0.029491911 -0.021436314 -0.023233267 0.022881290 0.016068894 0.007407725 -0.017333458 -0.025730188 -0.001676463 0.005791615 -0.002184364 0.000883984 -0.001170467 -0.003735131 0.001191993 0.005949299 -0.010888977 -0.005897670 -0.009824068 0.002817142 -0.001391954 0.011544190 0.007840885 0.004741994 0.011914200 -0.008320859 -0.000077242 -0.006716034 0.000656475 0.001915438 0.001945699 0.005997990 0.016996864 0.000515290 0.012731872 0.002816348 0.009616517 -0.017220607 0.017920395 0.002302667 0.006744113 0.008473118 -0.007500084 0.009029032 0.001653647 -0.009212308 -0.008692055 -0.008053686 -0.001872131 0.014455894 0.006375554 -0.004414584 -0.003210421 -0.013063337 -0.000124610 -0.002577888 -0.002549391 -0.000648393 0.011341387 0.004441920 -0.004358716 -0.002916959 -0.012068361 -0.006720772 0.009435919 -0.007400340 0.000492687 0.000095043 -0.007634303 -0.005651157 -0.002384179 -0.002862630 -0.003405871 0.000334773 0.005862081 0.000978741 -0.004145380 -0.007012720 0.005582964 -0.004431527 0.000259732 0.005095169 0.000086298 0.005610747 0.002837629 -0.006725545 -0.001975721 0.003742932 -0.005180051 -0.001033133 0.003827270 0.008070582 -0.000991950 0.004344705 -0.004984749 -0.004768347 -0.006029501 0.002052536 0.000479343 -0.005187307 0.003109466 0.001601636 0.003823223 0.004881141 0.002147717 0.003468972 -0.001179360 0.005311371 0.001047023 -0.007278701 -0.000724707 0.007403792 0.001241462 -0.000658074 -0.000978734 0.006423036 0.002286399 -0.002986421 -0.001336827 -0.006133024 -0.003584756 0.004612952 -0.003617252 0.045315988 0.010171925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1450.61111238386 -1450.61113692336 -0.000024539500 -1450.61113676665 0.000000156713 -1450.61113703386 -0.000000267212 -1450.61113705781 -0.000000023950 -1450.61113706135 -0.000000003543 -1450.61113706170 -0.000000000347 -1450.61113706165 0.000000000048 -1450.61113706169 -0.000000000037 -1450.61113706 9 1.444348958883e+03 -7.619607521638e+03 2.613743687036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120448 -18.789252 -18.786886 -18.782088 -14.080058 -10.056340 -10.048674 -9.973386 -9.966357 -9.964306 -9.927821 -9.919423 -9.918749 -9.914341 -9.914107 -9.912045 -9.911464 -9.910016 -9.908651 -9.907492 -9.904822 -9.903935 -9.903654 -9.903192 -9.898829 -7.721566 -5.744186 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74112 1.22724 0.97898 1.00700 1.09561 0.85226 1.79255 1.80284 1.79839 0.21138 0.21013 0.21088 0.62727 0.75664 0.69881 0.44876 0.69647 0.59037 1.13234 0.85933 0.94346 0.92019 1.01893 1.14544 1.26018 0.23327 0.33925 0.42875 1.13255 0.85912 0.97942 0.85619 1.27919 1.02929 1.05960 0.40334 0.30808 0.29834 1.13256 0.85912 0.98345 0.84134 1.22005 1.07474 1.07233 0.34844 0.32893 0.28932 1.15920 0.83109 0.83599 0.68670 0.99919 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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 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.253297 -0.281136 -0.205132 -0.150282 -0.332491 0.011986 -0.448013 -0.551957 0.370964 -0.614192 0.155132 0.497691 -0.584880 -0.555394 -0.385528 0.489378 -0.586086 -0.391015 0.268233 -0.369312 -0.441982 -0.090988 -0.233477 -0.224972 -0.243324 0.236857 0.211486 0.229506 0.225820 0.233282 0.232579 0.200786 0.244876 0.257209 0.240003 0.247550 0.328120 0.237660 0.251565 0.227323 0.364996 0.223257 0.223511 0.227097 0.00000 -8.38226727e-01 -5.80673238e-01 3.94089023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1306 -1.4759 1.0017 2.7787 -161.7529 -143.4050 -163.6789 5.9820 11.1259 -6.7483 -5.4740 12.8740 -7.3999 5.9820 11.1259 -6.7483 -85.4055 2.4661 52.2570 -91.0749 2.8082 0.6329 -104.3768 10.4950 12.3075 -49.6336 -17695.0520 -1665.4499 -1598.2374 -13.3133 533.0495 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AuxInfo=1/0/N:25,23,24,20,21,18,8,7,15,13,10,14,16,12,9,6,11,17,19,22,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,22.1,23.1/rA:44SOO1O1NCCCC3CC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s6;s2s9;;s9s12;s12;s11;s10;s1s14;s12s15;s3s5s17;s16;s16;s1s4s5;s20;s21;s23s24;s6;s7;s7;s8;s8;s10;s10;s13;s14;s14;s15;s17;s18;s20;s21;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000060303 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H19NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28389999999973 0 1 AuxInfo=1/0/N:25,23,24,20,21,18,8,7,15,13,10,14,16,12,9,6,11,17,19,22,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,22.1,23.1/rA:44SOO1O1NCCCC3CC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s6;s2s9;;s9s12;s12;s11;s10;s1s14;s12s15;s3s5s17;s16;s16;s1s4s5;s20;s21;s23s24;s6;s7;s7;s8;s8;s10;s10;s13;s14;s14;s15;s17;s18;s20;s21;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23853.inp" -scrdir="/scratch/" chk=000060303-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 000060303 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000112 0.000027 0.092692 0.025909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.669036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2110.9037626970 296 688 296 93 93 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 44 44 44 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 0 334.28389999999973 AuxInfo=1/0/N:25,23,24,20,21,18,8,7,15,13,10,14,16,12,9,6,11,17,19,22,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,22.1,23.1/rA:44SOO1O1NCCCC3CC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s6;s2s9;;s9s12;s12;s11;s10;s1s14;s12s15;s3s5s17;s16;s16;s1s4s5;s20;s21;s23s24;s6;s7;s7;s8;s8;s10;s10;s13;s14;s14;s15;s17;s18;s20;s21;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634686 0.000000 4.004077 8.560173 0.000000 2.771215 9.359710 4.696348 0.000000 2.673347 8.815361 2.347734 2.359921 0.000000 7.100360 1.494030 9.531650 9.695913 9.485057 0.000000 6.922700 2.481595 9.396035 9.367960 9.241550 1.539609 0.000000 5.496500 2.963692 8.129799 7.866558 7.803202 2.527451 1.545003 0.000000 4.665127 2.487238 6.875909 7.265657 6.830457 2.870499 2.530848 1.523389 0.000000 8.617549 2.424281 10.914390 11.226815 10.981694 1.541837 2.580812 3.928409 4.336250 0.000000 5.387601 1.407028 7.196247 8.122416 7.463062 2.468022 2.837117 2.555126 1.421127 3.729520 0.000000 3.373683 4.242245 4.463731 5.950225 4.854239 5.139509 4.981784 3.876384 2.477366 6.521939 2.837502 0.000000 3.593383 3.746730 5.585519 6.128764 5.526524 4.279102 3.843881 2.565363 1.414356 5.744164 2.430510 1.414348 0.000000 2.887296 5.761489 3.066797 5.035176 3.575495 6.626072 6.362582 5.120899 3.869773 8.031381 4.357080 1.519984 2.557524 0.000000 5.261418 2.393600 6.378382 8.011047 6.999391 3.741206 4.234712 3.860441 2.466519 4.812788 1.415279 2.457851 2.810586 3.849019 0.000000 9.157571 3.061949 11.445945 11.788978 11.540853 2.576274 3.940280 5.095086 5.280204 1.523328 4.427424 7.234286 6.637866 8.741355 5.249485 0.000000 1.907492 6.490526 2.466864 3.928808 2.435745 7.309293 7.214824 5.911789 4.707747 8.754252 5.134776 2.557231 3.484451 1.553952 4.570478 9.285597 0.000000 4.346774 3.692790 4.986830 6.998181 5.746938 4.902009 5.118313 4.366448 2.843329 6.108484 2.441675 1.420825 2.433739 2.553258 1.406356 6.614256 3.321264 0.000000 2.778812 7.985778 1.254885 3.606809 1.402407 8.823920 8.661838 7.319008 6.158762 10.267352 6.616092 3.911765 4.856939 2.558712 5.972835 10.809539 1.535072 4.640388 0.000000 9.221608 3.128751 11.124280 11.923225 11.447199 3.311034 4.770775 5.751711 5.562352 2.563492 4.422586 7.128772 6.804748 8.607991 4.870892 1.419564 9.114538 6.260700 10.600788 0.000000 9.896114 4.304463 12.480384 12.416335 12.387297 3.547156 4.789823 5.920015 6.297910 2.553073 5.593626 8.329669 7.651377 9.810915 6.466065 1.418653 10.230008 7.788097 11.762003 2.439200 0.000000 1.855768 8.452420 3.611182 1.243366 1.411976 8.929956 8.658764 7.180569 6.399949 10.454399 7.164702 4.843371 5.198466 3.860801 6.932245 11.013258 2.696802 5.847689 2.441190 11.056546 11.740676 0.000000 9.998321 4.384068 11.869124 12.653543 12.196004 4.590646 6.093669 6.997450 6.745049 3.862056 5.568550 8.127021 7.917751 9.553324 5.830032 2.460980 9.901966 7.165069 11.359923 1.412393 2.817489 11.805360 0.000000 10.625321 5.291372 13.151229 13.120433 13.084330 4.766828 6.111198 7.138733 7.366171 3.858784 6.540781 9.201420 8.658853 10.652759 7.219774 2.465130 10.939784 8.535379 12.452861 2.823938 1.414089 12.449962 2.443091 0.000000 10.675921 5.328028 12.867209 13.236045 12.996601 5.198173 6.671732 7.615425 7.565688 4.374475 6.533787 9.113482 8.781592 10.537948 6.946438 2.851227 10.790282 8.260568 12.267080 2.452486 2.448891 12.483200 1.414865 1.413367 0.000000 6.739095 2.107766 9.510330 9.263620 9.252490 1.110486 2.181419 2.731704 3.101460 2.189329 2.832960 5.283737 4.414054 6.714483 4.037882 2.732338 7.174509 5.110907 8.703492 3.512283 3.365355 8.578026 4.576083 4.466670 4.980746 0.000000 7.573725 3.435982 10.293974 9.874350 9.966330 2.172144 1.105819 2.190021 3.482316 2.813772 3.898765 5.947771 4.716751 7.270309 5.307906 4.163201 8.062959 6.174167 9.495345 5.237822 4.731847 9.273461 6.503810 6.105716 6.878302 2.545532 0.000000 7.476338 2.711027 9.554609 9.940262 9.616447 2.167011 1.107163 2.194635 2.891611 2.812027 3.067366 5.135723 4.101121 6.499061 4.331724 4.281040 7.540018 5.208553 8.935544 4.988552 5.284824 9.163679 6.382363 6.619552 7.091833 3.088653 1.787161 0.000000 5.219119 3.519661 8.316587 7.459234 7.699466 2.874752 2.179653 1.109152 2.166204 4.284818 3.165882 4.304273 2.996802 5.444618 4.420729 5.278291 5.973302 4.868738 7.380946 6.026574 5.882313 6.901392 7.156280 7.036916 7.609042 2.638413 2.444187 3.094516 0.000000 5.676931 3.899582 8.167730 7.838879 7.800946 3.487436 2.190900 1.105874 2.164700 4.753835 3.375603 4.122445 2.746968 5.167613 4.560294 6.041036 6.090874 4.849619 7.377979 6.732028 6.861792 7.201668 8.020204 8.131657 8.650433 3.787723 2.596120 2.479072 1.772833 0.000000 9.018967 2.552048 10.970103 11.673442 11.240270 2.147711 2.866764 4.253810 4.524869 1.106879 3.823856 6.572437 5.883877 8.076070 4.782110 2.178269 8.951601 6.082565 10.427487 2.797264 3.359418 10.830093 4.161389 4.562358 4.886627 3.071189 3.250624 2.654741 4.844915 4.944126 0.000000 9.145559 3.368929 11.660650 11.650688 11.578656 2.149648 2.694079 4.144976 4.891076 1.106885 4.548999 7.235399 6.299414 8.715051 5.751358 2.161184 9.443870 6.980306 10.952830 3.449943 2.636008 10.960656 4.612529 4.042779 4.854177 2.609625 2.472510 2.975379 4.389666 4.844135 1.782597 0.000000 3.388480 4.643770 5.641148 5.614802 5.261377 4.926909 4.220050 2.758421 2.165905 6.411253 3.423318 2.172552 1.098119 2.759276 3.908686 7.401978 3.612784 3.429661 4.817031 7.707799 8.328824 4.812392 8.843095 9.391664 9.627937 5.001963 4.919051 4.506820 3.024339 2.576620 6.592785 6.820938 0.000000 3.831001 6.235214 2.697318 5.750306 3.930184 7.254244 7.047615 5.929875 4.600557 8.570218 4.868510 2.173484 3.396368 1.107319 4.114329 9.248636 2.143687 2.737861 2.678820 8.982201 10.398064 4.543309 9.901799 11.205062 10.980591 7.443261 8.015453 7.052510 6.371033 5.965496 8.498705 9.321819 3.705236 0.000000 3.024887 6.267567 3.386981 4.801522 3.545363 6.961718 6.456999 5.116872 4.100092 8.396955 4.872744 2.176672 2.696462 1.105168 4.615883 9.250056 2.176785 3.442218 2.824661 9.255058 10.295019 3.749010 10.282492 11.230310 11.227860 7.077538 7.278013 6.561239 5.434540 4.935012 8.435403 8.974519 2.467061 1.784163 0.000000 6.152398 2.575809 6.997427 8.890943 7.793011 4.048352 4.818873 4.719272 3.446201 4.831202 2.165105 3.457530 3.904625 4.738128 1.094305 5.014084 5.362752 2.186760 6.702383 4.358418 6.265542 7.794037 5.184545 6.869804 6.405668 4.376132 5.872672 4.855089 5.270949 5.484486 4.722077 5.870205 5.002678 4.845176 5.583234 0.000000 2.465362 6.245629 2.820902 4.585696 3.127522 7.183531 7.321628 6.152284 4.836986 8.559884 4.971805 2.745225 3.826069 2.186621 4.208032 8.924047 1.103616 3.027373 2.156918 8.616895 9.861655 3.393781 9.287172 10.454843 10.190394 7.006871 8.215374 7.675834 6.206017 6.508103 8.773310 9.332042 4.216034 2.531075 3.088188 4.834744 0.000000 4.716627 4.560083 4.543029 7.213671 5.678707 5.866307 6.174159 5.463511 3.940543 6.979409 3.433203 2.184903 3.432262 2.761052 2.167283 7.357836 3.339493 1.097313 4.432050 6.829360 8.546330 6.006950 7.606630 9.182750 8.761727 6.067621 7.241600 6.214620 5.949622 5.924637 6.898891 7.908891 4.341698 2.562944 3.781931 2.516349 2.844269 0.000000 8.850399 2.640713 10.429034 11.600337 10.932757 3.263162 4.619599 5.509273 5.108373 2.761208 3.843729 6.470323 6.273841 7.935301 4.114604 2.173744 8.543768 5.507969 9.995499 1.094940 3.430173 10.658432 2.179628 3.918832 3.445113 3.689244 5.277790 4.668852 5.948696 6.438269 2.661436 3.802721 7.238978 8.211600 8.608144 3.506444 8.048735 6.018143 0.000000 10.081238 4.756613 12.887350 12.505562 12.641723 3.692039 4.667520 5.833166 6.465527 2.752073 5.982589 8.667790 7.833663 10.132841 7.018514 2.179225 10.569575 8.289364 12.103103 3.435423 1.097707 11.907005 3.915165 2.176439 3.440502 3.455623 4.358666 5.225758 5.703990 6.691809 3.641377 2.384835 8.389348 10.794676 10.515486 6.961861 10.296441 9.131797 4.338428 0.000000 3.653522 9.822894 2.630446 2.632110 1.024484 10.499911 10.225097 8.773808 7.820389 11.997260 8.462222 5.803769 6.493011 4.449184 7.965967 12.563159 3.398969 6.679952 2.115914 12.455910 13.410825 2.109872 13.192854 14.099835 13.998990 10.273317 10.939487 10.577624 8.671520 8.719193 12.241109 12.589703 6.179928 4.662159 4.337790 8.738138 4.033627 6.537351 11.927381 13.662542 0.000000 10.247466 4.872966 11.803119 12.910365 12.294403 5.351527 6.848604 7.656781 7.211823 4.737811 5.928766 8.305951 8.279117 9.672478 5.932562 3.450664 9.986090 7.208062 11.387131 2.175755 3.913590 12.008628 1.096109 3.437237 2.179315 5.380684 7.368727 7.068008 7.869608 8.675755 4.890714 5.578052 9.266710 9.917221 10.481135 5.129942 9.285544 7.496432 2.507958 5.011265 13.267668 0.000000 11.315117 6.272986 14.014041 13.715420 13.824748 5.617563 6.874592 7.884237 8.221317 4.730982 7.488934 10.104639 9.507269 11.535802 8.212982 3.454517 11.756398 9.498775 13.265784 3.919985 2.178791 13.116566 3.438525 1.096067 2.179674 5.214047 6.733648 7.443786 7.675053 8.856970 5.487633 4.724218 10.181105 12.135979 12.088001 7.902652 11.280433 10.162296 5.014880 2.502570 14.835455 4.345980 0.000000 11.397221 6.326317 13.534570 13.909269 13.674366 6.259833 7.744933 8.639585 8.535626 5.470383 7.476198 9.959721 9.703404 11.344438 7.780398 3.947136 11.505681 9.054181 12.951857 3.445951 3.443447 13.170283 2.183124 2.181392 1.095910 5.983930 7.947736 8.179700 8.589639 9.690190 5.962805 5.928901 10.564330 11.763129 12.081732 7.173879 10.839108 9.475923 4.351418 4.346560 14.662181 2.513660 2.514234 0.000000 C20H19NO3S 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 0 334.28389999999973 AuxInfo=1/0/N:25,23,24,20,21,18,8,7,15,13,10,14,16,12,9,6,11,17,19,22,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,17.3,19.3,20.3,22.1,23.1/rA:44SOO1O1NCCCC3CC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s6;s2s9;;s9s12;s12;s11;s10;s1s14;s12s15;s3s5s17;s16;s16;s1s4s5;s20;s21;s23s24;s6;s7;s7;s8;s8;s10;s10;s13;s14;s14;s15;s17;s18;s20;s21;s5;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4555798 0.0689321 0.0683552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94109 LenC2= 14417 LenP2D= 44246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.74D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 275 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1450.12813910724 -1449.65991662133 0.468222485912 -1450.42644990486 -0.766533283530 -1450.58648140810 -0.160031503243 -1450.59371046224 -0.007229054137 -1450.60972574652 -0.016015284282 -1450.61092863426 -0.001202887742 -1450.61105795657 -0.000129322306 -1450.61108613662 -0.000028180049 -1450.61112539187 -0.000039255248 -1450.61112684824 -0.000001456371 -1450.61112205957 0.000004788661 -1450.61113338509 -0.000011325516 -1450.61113382371 -0.000000438621 -1450.61113383232 -0.000000008607 -1450.61113383275 -0.000000000426 -1450.61113383280 -0.000000000058 -1450.61113383285 -0.000000000043 -1450.61113383 18 1.444348930927e+03 -7.619607386623e+03 2.613743559166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 5.10D+02 8.02D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 2.04D+02 2.35D+00. 132 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.02D+00 1.19D-01. 132 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.13D-03 3.52D-03. 100 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.55D-07 3.53D-05. 14 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.55D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 5.87D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 645 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.779 1.327 225.947 -20.233 28.558 191.022 507.040 8.265 465.060 -46.547 105.056 382.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5770.700S Sun Jun 4 21:10:31 2017 -88.12046 -18.78925 -18.78689 -18.78209 -14.08006 -10.05634 -10.04867 -9.97339 -9.96636 -9.96431 -9.92782 -9.91942 -9.91875 -9.91434 -9.91410 -9.91204 -9.91146 -9.91002 -9.90865 -9.90749 -9.90482 -9.90394 -9.90365 -9.90319 -9.89883 -7.72157 -5.74419 -5.74007 -5.73132 -1.00639 -0.98931 -0.96659 -0.89707 -0.79237 -0.77687 -0.76907 -0.74748 -0.72210 -0.70113 -0.67928 -0.67333 -0.67056 -0.64388 -0.62199 -0.58988 -0.58552 -0.57259 -0.56090 -0.55064 -0.54237 -0.52244 -0.50470 -0.47674 -0.46652 -0.46061 -0.45705 -0.44782 -0.42839 -0.42313 -0.41137 -0.40832 -0.40463 -0.40098 -0.39779 -0.39275 -0.38719 -0.38344 -0.38091 -0.37068 -0.36983 -0.36173 -0.36036 -0.35397 -0.34845 -0.34208 -0.33610 -0.32776 -0.31831 -0.31620 -0.31002 -0.30524 -0.29459 -0.29335 -0.27865 -0.27539 -0.26598 -0.26311 -0.23844 -0.23734 -0.22606 -0.22316 -0.21719 -0.19291 -0.09093 -0.04663 -0.03930 -0.03658 -0.03528 -0.03477 -0.02833 0.00195 0.05068 0.05756 0.07297 0.08173 0.08672 0.08741 0.09325 0.09779 0.10475 0.10792 0.11196 0.12024 0.12455 0.12997 0.13330 0.13818 0.13934 0.14567 0.14738 0.15055 0.15269 0.15956 0.16184 0.16306 0.17861 0.18168 0.18551 0.18810 0.19181 0.19585 0.20422 0.20678 0.22026 0.22414 0.23177 0.23802 0.24120 0.24322 0.25791 0.26226 0.26894 0.27135 0.27561 0.27954 0.28176 0.28842 0.29647 0.30387 0.30561 0.31351 0.31583 0.31983 0.32326 0.33008 0.33325 0.33832 0.34091 0.34922 0.35119 0.35460 0.36272 0.36606 0.37166 0.37313 0.38075 0.38198 0.38513 0.38887 0.39437 0.39889 0.40495 0.40611 0.40977 0.41950 0.42523 0.42929 0.43267 0.43529 0.44549 0.44818 0.45901 0.46545 0.47324 0.47665 0.48425 0.49360 0.49853 0.50218 0.50975 0.51828 0.53759 0.54355 0.55078 0.56149 0.56797 0.58478 0.59525 0.60346 0.61479 0.61597 0.62297 0.63068 0.64027 0.65467 0.65954 0.66593 0.67060 0.67523 0.70243 0.71806 0.72644 0.73355 0.74793 0.75562 0.75798 0.77390 0.78130 0.78893 0.80375 0.82866 0.84899 0.85537 0.86586 0.86712 0.89183 0.90533 0.91199 0.91658 0.92314 0.92843 0.95314 0.96430 0.97381 0.99445 1.00237 1.00551 1.01475 1.03254 1.04194 1.04654 1.06026 1.07675 1.10391 1.11028 1.11609 1.14798 1.15336 1.16140 1.17091 1.17971 1.19693 1.20107 1.22035 1.26408 1.29426 1.31664 1.33342 1.36679 1.38481 1.40330 1.45894 1.46958 1.50823 1.59870 1.65707 1.81012 5.11400 5.13669 5.21803 7.36734 22.28947 22.33426 22.35435 22.41535 22.49910 22.53199 22.55261 22.55786 22.57556 22.59187 22.61162 22.64479 22.65010 22.66079 22.67722 22.67844 22.69560 22.72787 22.78215 22.79550 31.41294 41.48902 41.51727 41.57576 191.61184 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 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.253360 -0.281155 -0.205127 -0.150286 -0.332480 0.011890 -0.447947 -0.551955 0.370928 -0.614193 0.155160 0.497668 -0.584857 -0.555368 -0.385548 0.489350 -0.586173 -0.390985 0.268229 -0.369382 -0.441920 -0.090997 -0.233465 -0.224966 -0.243343 0.236894 0.211493 0.229499 0.225816 0.233268 0.232575 0.200802 0.244880 0.257219 0.240016 0.247545 0.328123 0.237659 0.251590 0.227314 0.364996 0.223249 0.223514 0.227112 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 S O O O N C C C C C C C C C C C C C C C C C C C C 0.253360 -0.281155 -0.205127 -0.150286 0.032516 0.248784 -0.006955 -0.092872 0.370928 -0.180815 0.155160 0.497668 -0.339978 -0.058133 -0.138003 0.489350 -0.258051 -0.153326 0.268229 -0.117792 -0.214606 -0.090997 -0.010216 -0.001452 -0.016231 0.00000 -8.49139162e-01 5.91853087e-01 -3.51681402e-01 3.24779157e+02 1.32740814e+00 2.25947006e+02 -2.02333720e+01 2.85584865e+01 1.91021528e+02 -3.7362 -0.0020 -0.0015 -0.0009 3.0878 5.7592 12.0607 14.9110 25.6856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8692 14.8882 25.5254 29.6038 41.7566 48.0413 70.1993 75.5125 139.4945 151.9503 158.3191 167.4196 176.2120 222.1814 236.6272 281.8679 309.2616 325.3007 346.2487 371.1440 401.5754 404.3173 422.6270 434.1119 437.0654 454.5771 466.4026 485.1493 507.3125 536.5596 563.3022 584.1945 595.2419 598.3067 601.9695 618.4425 621.5811 664.1823 691.4993 704.1810 723.8842 733.7000 737.6708 754.3952 758.4430 808.7734 827.2643 853.0209 853.3877 863.3843 886.0921 898.6847 913.8221 920.3452 924.7750 950.3316 956.5803 975.6881 990.1902 993.5054 994.9495 1026.7822 1028.5660 1043.2645 1063.7151 1077.2620 1091.0306 1120.8998 1125.9570 1142.5922 1161.5740 1168.8952 1171.8732 1188.6530 1198.2674 1203.7290 1214.4773 1216.3471 1217.8260 1252.8353 1262.6395 1270.5280 1277.4746 1280.8974 1320.4364 1324.9070 1329.6611 1338.8326 1339.7378 1352.4244 1360.0168 1383.0174 1388.1019 1429.5445 1440.9472 1449.8867 1457.4372 1461.6631 1462.6960 1484.1453 1489.9212 1587.8626 1593.1066 1614.9124 1624.9577 1650.6118 1684.8756 2970.1115 2973.3615 2990.6409 2995.0489 2997.8134 3035.5025 3049.1909 3050.1131 3062.9808 3066.3803 3111.5586 3111.9886 3120.3483 3124.6565 3137.8611 3152.3410 3163.4338 3164.7968 3531.1156 4.2605 7.9039 5.6857 7.5783 5.0851 7.4754 5.7805 5.2131 5.0811 5.4636 7.4329 5.8853 3.8642 3.0349 3.4995 4.7496 2.8146 3.1428 9.4875 3.4613 3.4210 2.8528 2.8958 3.4134 8.1896 4.0703 3.1301 5.9907 3.6652 4.2601 8.8986 4.6830 4.4660 4.4345 3.3345 6.0232 4.7301 3.8566 3.6436 1.7803 5.1801 3.7620 1.9011 2.7615 1.8651 4.0438 1.4676 3.2206 1.2890 1.8982 2.1483 1.7790 2.7696 2.1355 1.5830 1.8089 1.5400 1.3990 4.9664 1.9368 1.6106 2.8506 3.1524 2.3769 2.7040 1.9861 1.7553 1.6767 4.2748 1.2399 1.4659 1.3216 1.0635 1.1275 1.4845 1.3264 1.5179 1.6229 2.0408 2.6294 2.0298 2.2437 1.3206 1.3668 1.3718 1.3528 1.5039 1.3907 1.3178 1.6379 1.6290 6.9213 5.7774 3.5576 2.1002 1.1196 1.1326 1.1194 1.1100 2.3235 2.6225 7.0471 6.0452 6.1542 6.8560 7.5787 12.3029 1.0742 1.0739 1.0602 1.0603 1.0619 1.0953 1.1022 1.0894 1.1027 1.0969 1.0873 1.0912 1.0897 1.0863 1.0924 1.0956 1.0949 1.1007 1.0780 0.0002 0.0010 0.0022 0.0039 0.0052 0.0102 0.0168 0.0175 0.0583 0.0743 0.1098 0.0972 0.0707 0.0883 0.1154 0.2223 0.1586 0.1959 0.6702 0.2809 0.3250 0.2748 0.3047 0.3790 0.9217 0.4956 0.4012 0.8308 0.5558 0.7226 1.6636 0.9416 0.9323 0.9353 0.7119 1.3573 1.0768 1.0024 1.0265 0.5201 1.5993 1.1932 0.6095 0.9260 0.6321 1.5585 0.5918 1.3807 0.5531 0.8337 0.9938 0.8465 1.3627 1.0657 0.7976 0.9626 0.8303 0.7847 2.8690 1.1263 0.9394 1.7707 1.9650 1.5242 1.8026 1.3580 1.2311 1.2412 3.1931 0.9538 1.1654 1.0639 0.8605 0.9386 1.2558 1.1323 1.3191 1.4147 1.7833 2.4316 1.9066 2.1339 1.2698 1.3212 1.4092 1.3991 1.5666 1.4687 1.3936 1.7651 1.7753 7.8000 6.5589 4.2835 2.5693 1.3867 1.4174 1.4091 1.3992 3.0154 3.4300 10.4686 9.0396 9.4563 10.6661 12.1656 20.5775 5.5834 5.5940 5.5871 5.6037 5.6229 5.9465 6.0376 5.9712 6.0951 6.0765 6.2024 6.2261 6.2512 6.2491 6.3370 6.4144 6.4555 6.4958 7.9195 0.0142 0.0871 0.6580 0.0503 0.3411 0.0678 0.7958 0.7151 1.2116 7.2116 7.0586 1.0117 1.1037 0.8649 2.1620 0.2680 0.9381 1.2591 12.2338 1.5597 2.1726 0.0730 1.2808 3.6405 8.2300 2.1592 9.5626 17.7031 11.7178 12.2717 2.9065 5.4342 4.0254 9.2149 5.1719 1.7528 25.6648 40.4904 13.5554 59.8045 4.5898 7.7435 77.7448 38.1931 43.2280 4.0077 42.5661 39.5328 3.1764 1.3879 2.4335 10.4679 1.8897 1.3396 2.0407 14.0136 1.3769 0.2583 2.8017 21.6371 10.1899 4.9058 8.4192 10.9173 24.3300 6.9233 19.8421 99.2311 143.0407 27.2319 33.5820 1.2674 0.1637 5.8886 68.7937 32.4429 59.1257 14.1280 11.4399 159.3927 26.6465 105.4056 1.5967 2.3648 25.7055 0.6639 2.3455 1.0956 10.0096 4.9714 7.3615 0.6300 19.1452 4.9484 6.0019 2.7799 7.6841 14.3793 22.6999 34.7810 130.2265 22.2024 1.0423 8.3920 19.0080 486.4011 354.2307 10.0783 32.7783 8.0720 12.4381 54.0508 27.5868 3.2959 1.3181 51.4636 7.4673 9.9462 14.3838 14.7434 0.2750 27.5775 38.8341 6.1544 15.5362 65.9824 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.05 0.01 0.02 -0.03 -0.01 0.05 0.09 -0.07 0.01 -0.07 0.04 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