Gaussian 09 GINC-KIMIK2072 CBGUSER 000146116 EM64L-G09RevD.01 21-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 334.28719999999976 0 1 AuxInfo=1/0/N:25,23,24,15,12,20,21,16,11,19,17,13,10,22,9,7,18,14,8,6,4,5,2,3,1/E:(2,3)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46SO1O1NNNC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s7;s7s8;s8;s9s11;s9;s5s13;s7;s14s15;s4;s5;s6s17;s18;s18;;s20s22;s21s22;s22;s10;s11;s12;s13;s15;s4;s16;s17;s17;s5;s19;s19;s20;s21;s23;s24;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6827.inp" -scrdir="/scratch/" chk=000146116.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146116 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 2 3 4 8 17 31 14 18 35 19 42 43 9 10 15 10 11 12 13 26 12 27 28 14 29 16 16 30 32 19 33 34 20 21 36 37 23 38 24 39 23 24 25 40 41 44 45 46 1.4572 1.4568 1.7091 1.7462 1.4699 1.0277 1.4105 1.4083 1.0162 1.4575 1.0191 1.0193 1.4154 1.4044 1.4043 1.3952 1.3917 1.4044 1.4044 1.0881 1.3952 1.0863 1.0882 1.3952 1.0884 1.3917 1.3952 1.088 1.0871 1.5218 1.0953 1.0957 1.396 1.396 1.0957 1.0961 1.3949 1.0871 1.3949 1.0867 1.3948 1.395 1.4913 1.0868 1.0867 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 17 14 14 18 19 19 42 9 9 10 1 1 10 7 7 12 7 7 8 8 8 12 9 9 11 9 9 14 5 5 13 7 7 16 14 14 15 4 4 4 19 19 33 5 5 20 6 6 6 17 17 36 18 18 23 18 18 24 23 23 24 20 20 22 21 21 22 22 22 22 44 44 45 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 4 8 4 8 8 17 31 31 18 35 35 42 43 43 10 15 15 10 11 11 12 13 13 8 26 26 12 27 27 11 28 28 14 29 29 13 16 16 16 30 30 15 32 32 19 33 34 33 34 34 20 21 21 17 36 37 36 37 37 23 38 38 24 39 39 24 25 25 22 40 40 22 41 41 44 45 46 45 46 46 119.3114 108.6442 108.7688 108.6153 107.7555 102.4396 119.8757 117.8906 115.8398 132.6233 113.6585 113.7181 109.37 109.7211 106.2625 119.2741 119.2775 121.4483 119.9818 119.962 120.0562 119.2754 119.2683 121.4564 120.6723 119.2311 120.0963 120.0416 121.3147 118.642 120.6803 120.5375 118.7821 120.6873 118.9079 120.3897 120.0018 119.9599 120.0383 120.6795 120.5446 118.7759 120.049 120.6992 119.2517 109.3106 110.2661 108.7957 109.6244 110.2412 108.5896 120.0941 120.0779 119.828 110.2996 109.211 109.5276 110.2422 110.2837 107.2166 120.0928 120.6109 119.2962 120.09 121.5307 118.3648 120.0079 119.9909 120.0012 119.9913 119.3226 120.686 119.9899 119.3291 120.6798 110.0732 111.1565 111.1419 108.6819 108.699 106.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 31 31 31 18 18 35 35 14 14 35 35 42 42 42 43 43 43 10 10 15 15 9 9 15 15 9 9 10 10 1 1 11 11 1 1 10 10 7 7 13 13 7 7 12 12 8 8 27 27 9 9 29 29 5 5 13 13 7 7 30 30 4 4 4 33 33 33 34 34 34 5 5 21 21 5 5 20 20 18 18 38 38 18 18 39 39 24 24 25 25 23 23 25 25 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 4 4 4 4 4 4 8 8 8 8 8 8 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 31 17 31 17 31 10 11 10 11 10 11 19 33 34 19 33 34 13 16 13 16 20 21 20 21 17 36 37 17 36 37 12 13 12 13 8 26 8 26 16 30 16 30 7 26 7 26 12 27 12 27 11 28 11 28 14 29 14 29 9 28 9 28 5 16 5 16 15 32 15 32 14 32 14 32 6 36 37 6 36 37 6 36 37 23 38 23 38 24 39 24 39 22 40 22 40 22 41 22 41 20 40 20 40 21 41 21 41 44 45 46 44 45 46 -54.9698 154.2494 173.8189 23.0381 60.0012 -90.7796 24.8954 -155.1209 155.5671 -24.4492 -89.9848 89.9989 151.531 30.951 -88.0376 -57.1139 -177.6939 63.3175 -29.9133 150.0522 149.9617 -30.0728 149.9502 -30.0135 -29.9248 150.1115 176.9515 -61.7465 55.3926 60.7606 -177.9373 -60.7983 0.0162 -179.9816 179.9808 -0.017 -0.0149 179.7983 -179.9787 -0.1655 0.0137 -179.9586 179.9775 0.0052 179.9941 0.1826 0.0104 -179.8011 -179.991 -0.4582 -0.0074 179.5254 -0.0134 -179.8883 179.9843 0.1094 0.0107 -178.5823 -179.9871 1.42 0.009 179.8861 -179.5362 0.3409 179.9647 -0.0008 -1.4632 178.5713 -179.9682 -0.0484 -0.0027 179.9171 -0.0038 -179.9248 179.969 0.048 -179.8282 59.4852 -58.719 -58.8572 -179.5437 62.252 60.6284 -60.0582 -178.2624 -179.9575 -0.0084 0.0062 179.9553 179.9656 -1.4417 0.0018 178.5946 -0.0138 -179.9027 -179.9635 0.1475 -0.0024 179.5931 -178.6392 0.9562 0.0133 179.9006 -179.9887 -0.1013 -0.0052 -179.5951 179.9968 0.4069 89.7915 -149.7381 -30.6909 -90.2105 30.2599 149.3071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 14872 LenP2D= 45291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.81D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00161 0.00350 0.00481 0.00638 0.00863 0.01089 0.01471 0.01572 0.01629 0.01739 0.01779 0.01959 0.01987 0.01999 0.02014 0.02049 0.02084 0.02093 0.02094 0.02108 0.02130 0.02131 0.02146 0.02151 0.02155 0.02157 0.02159 0.02162 0.02171 0.02178 0.02181 0.02207 0.02453 0.02572 0.04496 0.04876 0.05726 0.05777 0.07174 0.07255 0.08890 0.09414 0.09650 0.10445 0.11866 0.12531 0.12694 0.14145 0.15793 0.15835 0.15965 0.15975 0.15988 0.15994 0.15996 0.15998 0.15998 0.16000 0.16002 0.16010 0.16017 0.16022 0.16089 0.16164 0.19463 0.20326 0.21092 0.21899 0.22010 0.22044 0.22293 0.22611 0.22883 0.22921 0.23049 0.23583 0.24053 0.24317 0.24715 0.24909 0.25006 0.25053 0.26277 0.30510 0.32713 0.33132 0.33557 0.34129 0.34169 0.34199 0.34208 0.34256 0.34346 0.34470 0.35027 0.35039 0.35057 0.35096 0.35150 0.35162 0.35184 0.35194 0.35255 0.35932 0.37972 0.38594 0.41296 0.41500 0.41856 0.42112 0.42695 0.43470 0.43929 0.44226 0.44476 0.44623 0.44941 0.45349 0.45551 0.45679 0.45770 0.46052 0.46160 0.46279 0.46465 0.46628 0.47919 0.49469 0.50229 0.55097 0.91425 RFO step: Lambda=-1.10762208D-08. 1 2 3 0.00271726 0.00000507 0.00000000 0.00000398 0.00000022 0.00000022 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 R48 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 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 3.07372 3.07102 3.47759 3.57435 2.78953 1.95040 2.65400 2.68478 1.93063 2.77872 1.92910 1.93222 2.74332 2.70096 2.71130 2.62671 2.68769 2.71914 2.69788 2.07107 2.63696 2.06873 2.07107 2.66199 2.06623 2.72905 2.62424 2.07075 2.07363 2.93319 2.09119 2.09676 2.68595 2.68497 2.09114 2.10046 2.66282 2.07372 2.66472 2.06649 2.68080 2.68057 2.87001 2.07255 2.07305 2.09328 2.08700 2.08677 2.16664 1.82399 1.86722 1.82493 1.87150 1.89721 2.03851 1.89016 2.04527 2.26149 2.01223 2.00846 2.02282 2.01054 1.97392 2.08867 2.06569 2.12879 2.06649 2.05829 2.15838 2.07236 2.09132 2.11929 2.06885 2.11025 2.10366 2.06133 2.09187 2.12939 2.11639 2.07607 2.09068 2.10953 2.07130 2.10161 2.16851 2.03938 2.07488 2.11030 2.07841 2.09445 2.11448 2.07492 2.09376 1.90928 1.86820 1.99258 1.89555 1.90383 1.89204 2.06574 2.14730 2.06876 1.91282 1.88912 2.00671 1.90590 1.87994 1.86722 2.10530 2.08621 2.09157 2.09592 2.09879 2.08786 2.04941 2.11628 2.11723 2.11899 2.07975 2.08438 2.12785 2.07381 2.08141 1.94113 1.94729 1.94599 1.87065 1.87179 1.88327 -0.79190 3.13647 -3.09171 0.83666 1.19711 -1.15770 0.35124 -2.78199 2.71022 -0.42301 -1.60926 1.54069 2.64998 0.59927 -1.49455 -1.34844 2.88403 0.79022 -0.26095 2.91175 2.82943 -0.28105 2.66201 -0.53706 -0.42847 2.65565 -2.61776 -0.54075 1.54532 1.30459 -2.90159 -0.81552 0.02176 -3.14149 -3.11117 0.00877 -0.00137 -3.11171 3.13124 0.02090 -0.01663 3.13310 3.13384 0.00038 3.12915 -0.04357 -0.02132 3.08915 -3.12818 0.04991 0.02225 -3.08284 -0.02107 3.11075 -3.14065 -0.00883 0.00690 -3.09344 3.12624 0.02590 -0.00011 -3.13185 3.10415 -0.02759 -3.12466 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0.00002 0.00004 -0.00002 0.00005 0.00000 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00006 0.00005 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00178 0.00176 0.00175 0.00176 0.00174 0.00173 -0.00005 -0.00008 0.00053 0.00015 0.00017 0.00011 -0.00001 0.00002 0.00000 -0.00015 -0.00008 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00013 0.00007 0.00014 0.00016 0.00009 -0.00041 -0.00054 -0.00045 -0.00063 -0.00004 0.00003 0.00001 0.00031 0.00031 0.00030 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00018 0.00001 0.00011 0.00004 -0.00006 0.00008 0.00003 -0.00004 0.00001 0.00012 0.00006 -0.00012 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00007 -0.00002 -0.00119 0.00073 -0.00117 0.00075 -0.00117 0.00074 0.00071 0.00059 0.00072 0.00060 0.00075 0.00063 0.00305 0.00309 0.00291 0.00105 0.00109 0.00091 0.00007 0.00004 0.00010 0.00007 -0.00023 -0.00026 -0.00025 -0.00029 0.00222 0.00231 0.00221 0.00102 0.00111 0.00101 0.00002 0.00004 0.00000 0.00003 0.00005 0.00001 0.00006 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00020 -0.00017 -0.00008 -0.00004 0.00016 0.00009 0.00004 -0.00003 -0.00006 -0.00002 -0.00008 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00010 0.00006 -0.00006 -0.00002 -0.00002 0.00001 0.00007 0.00007 0.00004 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00014 -0.00007 -0.00006 -0.00020 -0.00013 0.00002 -0.00012 -0.00005 -0.00006 -0.00006 -0.00003 -0.00003 0.00004 0.00007 0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00553 0.00547 0.00545 0.00550 0.00544 0.00542 3.07367 3.07094 3.47812 3.57450 2.78969 1.95052 2.65399 2.68480 1.93062 2.77857 1.92902 1.93214 2.74333 2.70097 2.71130 2.62671 2.68768 2.71914 2.69788 2.07107 2.63697 2.06873 2.07107 2.66198 2.06624 2.72906 2.62423 2.07075 2.07363 2.93328 2.09114 2.09678 2.68592 2.68501 2.09114 2.10045 2.66286 2.07372 2.66467 2.06649 2.68076 2.68062 2.87000 2.07254 2.07306 2.09328 2.08704 2.08674 2.16651 1.82406 1.86736 1.82509 1.87159 1.89680 2.03798 1.88971 2.04464 2.26145 2.01226 2.00847 2.02313 2.01084 1.97422 2.08866 2.06569 2.12879 2.06646 2.05830 2.15840 2.07236 2.09132 2.11930 2.06884 2.11022 2.10370 2.06132 2.09186 2.12941 2.11639 2.07607 2.09068 2.10953 2.07131 2.10160 2.16850 2.03939 2.07488 2.11030 2.07841 2.09445 2.11448 2.07491 2.09377 1.90910 1.86821 1.99269 1.89560 1.90377 1.89212 2.06577 2.14725 2.06877 1.91295 1.88918 2.00659 1.90589 1.87994 1.86716 2.10529 2.08622 2.09157 2.09592 2.09876 2.08789 2.04941 2.11636 2.11714 2.11899 2.07975 2.08438 2.12785 2.07381 2.08141 1.94113 1.94731 1.94598 1.87060 1.87186 1.88325 -0.79309 3.13720 -3.09288 0.83741 1.19594 -1.15696 0.35194 -2.78140 2.71094 -0.42241 -1.60851 1.54132 2.65302 0.60235 -1.49164 -1.34739 2.88512 0.79113 -0.26088 2.91179 2.82953 -0.28098 2.66179 -0.53732 -0.42872 2.65536 -2.61554 -0.53844 1.54753 1.30561 -2.90048 -0.81451 0.02178 -3.14145 -3.11117 0.00879 -0.00132 -3.11170 3.13131 0.02093 -0.01663 3.13308 3.13381 0.00034 3.12895 -0.04373 -0.02139 3.08911 -3.12802 0.05000 0.02229 -3.08288 -0.02113 3.11073 -3.14073 -0.00887 0.00689 -3.09349 3.12625 0.02588 -0.00008 -3.13186 3.10425 -0.02753 -3.12471 -0.01479 -0.02505 3.08487 3.11925 -0.02998 0.00700 3.14096 0.00892 -3.12496 -3.14087 0.00844 -3.13223 1.08420 -0.93759 -1.09884 3.11758 1.09580 0.96020 -1.10657 -3.12835 3.08967 -0.06722 0.00295 3.12925 -3.09956 0.00409 -0.01557 3.08808 0.01036 3.13919 -3.11589 0.01295 0.01550 3.14063 -3.08838 0.03675 -0.01062 -3.13942 -3.12748 0.02690 -0.00230 -3.12736 3.11456 -0.01050 1.60925 -2.58626 -0.47915 -1.50666 0.58102 2.68813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.019928 0.002719 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.766978e-08 Optimization completed on the basis of negligible forces. -- 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 R48 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 2 3 4 8 17 31 14 18 35 19 42 43 9 10 15 10 11 12 13 26 12 27 28 14 29 16 16 30 32 19 33 34 20 21 36 37 23 38 24 39 23 24 25 40 41 44 45 46 1.6265 1.6251 1.8403 1.8915 1.4762 1.0321 1.4044 1.4207 1.0216 1.4704 1.0208 1.0225 1.4517 1.4293 1.4348 1.39 1.4223 1.4389 1.4277 1.096 1.3954 1.0947 1.096 1.4087 1.0934 1.4442 1.3887 1.0958 1.0973 1.5522 1.1066 1.1096 1.4213 1.4208 1.1066 1.1115 1.4091 1.0974 1.4101 1.0935 1.4186 1.4185 1.5187 1.0967 1.097 1.1077 1.1044 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 17 14 14 18 19 19 42 9 9 10 1 1 10 7 7 12 7 7 8 8 8 12 9 9 11 9 9 14 5 5 13 7 7 16 14 14 15 4 4 4 19 19 33 5 5 20 6 6 6 17 17 36 18 18 23 18 18 24 23 23 24 20 20 22 21 21 22 22 22 22 44 44 45 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 4 8 4 8 8 17 31 31 18 35 35 42 43 43 10 15 15 10 11 11 12 13 13 8 26 26 12 27 27 11 28 28 14 29 29 13 16 16 16 30 30 15 32 32 19 33 34 33 34 34 20 21 21 17 36 37 36 37 37 23 38 38 24 39 39 24 25 25 22 40 40 22 41 41 44 45 46 45 46 46 124.1391 104.5072 106.9836 104.561 107.2291 108.702 116.7983 108.2983 117.1851 129.5737 115.2925 115.076 115.8991 115.1952 113.0974 119.6718 118.3556 121.9707 118.4009 117.9313 123.6659 118.7378 119.8239 121.4263 118.5362 120.9084 120.5309 118.1053 119.8551 122.0052 121.2601 118.9503 119.7872 120.8672 118.6766 120.4136 124.2465 116.8481 118.8821 120.911 119.0844 120.0029 121.1509 118.8839 119.9638 109.3939 107.04 114.1664 108.6073 109.0814 108.406 118.3583 123.031 118.5312 109.5967 108.2383 114.9762 109.1998 107.7128 106.9837 120.6248 119.531 119.8384 120.0873 120.2518 119.6254 117.4223 121.2537 121.3084 121.4089 119.161 119.4261 121.9168 118.8206 119.256 111.2186 111.5714 111.4968 107.1806 107.2459 107.9037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 31 31 31 18 18 35 35 14 14 35 35 42 42 42 43 43 43 10 10 15 15 9 9 15 15 9 9 10 10 1 1 11 11 1 1 10 10 7 7 13 13 7 7 12 12 8 8 27 27 9 9 29 29 5 5 13 13 7 7 30 30 4 4 4 33 33 33 34 34 34 5 5 21 21 5 5 20 20 18 18 38 38 18 18 39 39 24 24 25 25 23 23 25 25 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 4 4 4 4 4 4 8 8 8 8 8 8 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 19 19 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 17 31 17 31 17 31 10 11 10 11 10 11 19 33 34 19 33 34 13 16 13 16 20 21 20 21 17 36 37 17 36 37 12 13 12 13 8 26 8 26 16 30 16 30 7 26 7 26 12 27 12 27 11 28 11 28 14 29 14 29 9 28 9 28 5 16 5 16 15 32 15 32 14 32 14 32 6 36 37 6 36 37 6 36 37 23 38 23 38 24 39 24 39 22 40 22 40 22 41 22 41 20 40 20 40 21 41 21 41 44 45 46 44 45 -45.3726 179.7067 -177.1421 47.9372 68.5894 -66.3314 20.1245 -159.3964 155.2843 -24.2366 -92.204 88.2752 151.8324 34.3354 -85.6314 -77.2599 165.243 45.2763 -14.9516 166.831 162.1146 -16.1029 152.5221 -30.7711 -24.5493 152.1575 -149.9865 -30.9828 88.5401 74.7475 -166.2488 -46.7259 1.2468 -179.9939 -178.257 0.5023 -0.0783 -178.2877 179.407 1.1976 -0.9526 179.5134 179.5556 0.0216 179.2873 -2.4963 -1.2213 176.9951 -179.2317 2.8597 1.2747 -176.6339 -1.2074 178.2326 -179.9459 -0.5059 0.3952 -177.2412 179.1203 1.4838 -0.0065 -179.4418 177.8546 -1.5808 -179.0296 -0.8459 -1.4341 176.7495 178.7158 -1.7217 0.3986 179.9611 0.5125 -179.0454 -179.9578 0.4843 -179.4634 62.1279 -53.7158 -62.9553 178.636 62.7924 55.0139 -63.3948 -179.2385 177.0287 -3.8481 0.1711 179.2943 -177.594 0.2304 -0.8926 176.9318 0.5921 179.8614 -178.5284 0.7408 0.8874 179.9452 -176.9508 2.107 -0.6084 -179.8757 -179.19 1.5427 -0.1304 -179.1842 178.4504 -0.6034 91.886 -148.4954 -27.7654 -86.6404 32.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:25,23,24,15,12,20,21,16,11,19,17,13,10,22,9,7,18,14,8,6,4,5,2,3,1/E:(2,3)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46SO1O1NNNC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s7;s7s8;s8;s9s11;s9;s5s13;s7;s14s15;s4;s5;s6s17;s18;s18;;s20s22;s21s22;s22;s10;s11;s12;s13;s15;s4;s16;s17;s17;s5;s19;s19;s20;s21;s23;s24;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457161 0.000000 1.456829 2.514788 0.000000 1.709067 2.576146 2.575427 0.000000 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10.275146 11.156251 10.716200 10.741015 3.772793 12.351277 6.888286 8.442350 5.769531 8.170669 7.621727 6.259054 4.485005 4.541739 6.904964 5.890607 10.810899 2.452745 12.038565 2.806841 1.410108 1.418496 2.424484 0.000000 12.733691 13.623736 13.069168 13.252150 5.809681 14.892911 9.340897 10.900929 8.210176 10.646955 10.010823 8.640342 6.887806 6.832263 9.276489 8.150723 13.363627 4.391118 14.582651 3.860516 3.865605 1.518744 2.560218 2.560798 0.000000 2.936510 2.607807 4.383889 3.845583 6.333514 5.555129 2.203010 2.163561 3.492159 1.095962 3.464885 3.946413 4.689399 4.965881 2.765905 4.148070 3.654453 7.491105 5.138926 8.704984 7.717263 10.101709 9.912743 9.061032 11.534670 0.000000 2.943739 4.414900 2.640134 3.784069 7.161745 7.220073 3.955622 2.184356 3.473862 3.453715 1.094722 2.182856 4.679390 5.923286 5.389656 6.200672 4.828773 7.655029 6.102234 8.901330 7.263682 9.382536 9.676395 8.198571 10.508507 4.342877 0.000000 5.010182 6.202684 5.080706 5.790839 5.118565 8.622288 3.477813 3.417104 2.190494 3.947103 2.160511 1.095961 2.726158 4.129584 4.664888 4.915422 6.426214 5.342663 7.786074 6.542623 4.868108 6.881287 7.211202 5.737296 8.006215 5.042048 2.520307 0.000000 6.729318 7.561022 7.180033 7.505977 2.761281 9.675947 3.474471 4.866546 2.175287 4.662907 4.106620 2.716045 1.093403 2.176996 3.935789 3.455892 7.751931 2.869211 9.157571 4.089431 2.637163 4.766137 4.878922 3.745445 6.092458 5.633557 4.829976 2.482324 0.000000 5.410160 5.094590 6.747819 6.175411 4.583002 7.117636 2.188096 4.115251 3.472007 2.736101 4.942066 4.670325 3.939055 3.460609 1.095793 2.156632 5.711303 5.933059 7.088025 6.995493 6.502426 8.754769 8.320453 7.912320 10.257661 2.542324 6.013623 5.623393 5.031465 0.000000 2.375807 3.624898 2.826444 1.032109 9.107074 4.231132 5.282008 3.230758 5.530383 4.206376 3.604148 4.785710 6.848528 7.776485 6.473051 7.590819 2.153230 9.793285 2.908700 11.173059 9.359844 11.703190 12.037077 10.385216 12.861279 4.467549 3.403212 5.416708 7.293527 6.660531 0.000000 7.488619 7.435832 8.642623 8.227323 2.625003 9.122092 3.450840 5.860768 3.936210 4.659184 6.199481 5.374745 3.444071 2.195588 2.157479 1.097317 7.808488 4.022591 9.161239 4.861519 4.922303 6.865022 6.227854 6.275152 8.373807 4.854524 7.280290 5.994760 4.357137 2.484702 8.512923 0.000000 2.804446 2.504329 4.269542 2.088298 8.918255 2.729520 4.868162 3.617577 5.838377 3.630750 4.826749 5.793181 7.122982 7.566220 5.529849 6.837991 1.106609 9.942852 2.174849 11.275084 9.866013 12.331115 12.374855 11.114529 13.669532 3.112993 5.221450 6.768227 7.928732 5.214056 3.000474 7.490498 0.000000 3.329812 3.776161 4.644204 2.179724 8.177537 2.674248 4.510433 3.493308 5.192879 3.600020 4.340138 5.101527 6.362400 6.890366 5.262837 6.384929 1.109556 9.041730 2.183207 10.432321 8.764606 11.219975 11.418558 9.929249 12.484327 3.521109 4.754718 5.958399 7.064098 5.210651 2.515736 7.105923 1.797519 0.000000 8.908553 9.146380 9.804449 9.696404 1.021644 10.926642 4.756649 7.089375 4.514583 6.162754 6.980185 5.808339 3.345521 2.059668 3.917168 2.538149 9.469248 2.071846 10.848827 2.590397 3.336459 4.782421 3.975871 4.492772 6.272374 6.653747 7.956803 6.031355 3.734854 4.607395 9.786065 2.304204 9.322432 8.694979 0.000000 4.552414 5.069866 5.347768 2.731382 10.582058 2.098859 6.936989 5.433901 7.455227 5.912995 6.070227 7.046861 8.651927 9.313532 7.782467 8.898299 2.182544 11.334198 1.106583 12.746452 10.888288 13.284770 13.634533 11.928622 14.439658 5.808566 6.073134 7.734795 9.215915 7.711679 2.762460 9.628770 3.087486 2.530444 11.155592 0.000000 4.161943 4.192243 5.007169 2.642311 11.131593 2.185838 7.144248 5.486353 7.886448 5.903183 6.397819 7.531348 9.192891 9.791708 7.935850 9.198045 2.166687 12.031902 1.111517 13.411058 11.759950 14.201876 14.410704 12.898813 15.442123 5.544895 6.417754 8.343178 9.861098 7.686699 3.193132 9.886131 2.497724 3.085021 11.618970 1.782850 0.000000 10.804635 11.181949 11.476496 11.677896 2.654564 13.169590 6.787926 8.936655 6.197969 8.201981 8.549940 7.238625 4.835555 3.981347 6.169575 4.842609 11.604152 2.182204 13.002536 1.097368 3.439129 3.454861 2.174517 3.904067 4.733883 8.813005 9.390321 7.135274 4.695200 6.927260 11.654694 4.676165 11.530910 10.829422 2.404713 13.222070 13.768692 0.000000 8.273173 9.123649 8.862291 8.666221 2.757221 10.204949 4.896501 6.451748 3.847904 6.135583 5.764072 4.453102 2.697367 2.930170 5.013118 4.203650 8.665819 2.186347 9.903251 3.439958 1.093539 3.454347 3.910645 2.169964 4.729442 7.012572 6.453671 4.164820 2.217218 6.027507 8.366447 4.792703 8.958741 7.776336 3.697616 9.841509 10.767781 4.351901 0.000000 12.512072 13.111122 13.010761 13.278600 4.606021 14.866774 8.692853 10.623834 7.819868 10.095163 9.979299 8.592313 6.400100 5.898478 8.297297 7.009710 13.297280 3.445564 14.641645 2.166674 3.914709 2.178099 1.096744 3.423348 2.766934 10.838246 10.666571 8.202362 5.883685 9.157143 13.092223 6.972261 13.379214 12.467033 4.672196 14.707973 15.454281 2.489546 5.007303 0.000000 10.379816 11.383255 10.742717 10.711774 4.656853 12.324776 7.293184 8.613462 6.101627 8.482133 7.696171 6.390915 4.960430 5.232385 7.465718 6.575844 10.823055 3.439097 11.973889 3.903773 2.164087 2.176361 3.422453 1.097013 2.764899 9.415872 8.166080 5.767460 4.147858 8.488173 10.260465 7.048368 11.231051 9.930380 5.446451 11.763782 12.848249 5.001035 2.479781 4.336253 0.000000 6.142407 6.154662 7.256349 4.539528 11.228654 1.020836 7.825580 6.860078 8.600050 6.908785 7.725191 8.535786 9.674759 10.038781 8.305899 9.382018 3.353445 12.095087 2.124991 13.475552 11.773076 14.189403 14.437596 12.877245 15.393996 6.530232 7.963823 9.331394 10.381824 7.994593 4.862637 9.893698 3.733622 3.460209 11.645698 2.326500 2.739103 13.867494 10.760574 15.485779 12.789974 0.000000 5.428501 5.038890 6.729745 4.180349 10.704782 1.022484 7.086576 6.210727 8.080342 6.070005 7.311979 8.156817 9.209019 9.466968 7.451999 8.632054 2.858212 11.720003 2.118429 13.060147 11.588397 14.048790 14.137832 12.802381 15.351257 5.470735 7.673201 9.079839 10.032357 6.974648 4.831272 9.085141 2.705900 3.178137 11.026457 2.986854 2.496794 13.330712 10.640975 15.150823 12.853984 1.704854 0.000000 13.344437 14.217586 13.759081 13.752640 6.274981 15.151284 9.891707 11.514991 8.827180 11.207817 10.677585 9.318142 7.502926 7.344980 9.749517 8.591628 13.769464 4.891988 14.929558 4.372174 4.346698 2.179767 3.110000 3.073572 1.107716 12.060223 11.205197 8.733160 6.783750 10.690064 13.359167 8.733160 14.093256 12.839288 6.668533 14.766120 15.835414 5.212871 5.150285 3.234344 3.163343 15.600712 15.619150 0.000000 12.612317 13.612397 12.835820 13.085251 6.318593 14.859140 9.480886 10.830410 8.251611 10.715659 9.833792 8.500926 7.020119 7.179134 9.579314 8.557032 13.283793 4.910267 14.470142 4.609501 4.130493 2.181656 3.424815 2.742445 1.104395 11.660197 10.227435 7.761547 6.121356 10.603322 12.618922 8.902885 13.663734 12.425672 6.910996 14.255963 15.313705 5.553125 4.829501 3.747191 2.552002 15.336377 15.375931 1.780293 0.000000 13.404174 14.253988 13.700241 14.031528 6.300253 15.778807 9.964023 11.559918 8.843543 11.287975 10.668838 9.288733 7.497582 7.391356 9.858201 8.695036 14.180734 4.910000 15.446003 4.110015 4.628083 2.180631 2.719155 3.440292 1.104271 12.166193 11.163483 8.645922 6.701702 10.828089 13.667311 8.868639 14.440645 13.331739 6.665291 15.338817 16.277536 4.804363 5.574745 2.509491 3.773226 16.315552 16.205036 1.780942 1.785757 0.000000 0.4414863 0.0635114 0.0627674 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 280 280 281 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 14436 LenP2D= 43786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.13D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 276 276 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1446.97346951401 -1447.21734856830 -0.243879054296 -1447.45083349888 -0.233484930579 -1446.07650629507 1.374327203810 -1447.56120004367 -1.484693748597 -1447.65249635933 -0.091296315659 -1447.68861313681 -0.036116777478 -1447.69186572068 -0.003252583869 -1447.69231975433 -0.000454033649 -1447.69235027947 -0.000030525146 -1447.69235261727 -0.000002337802 -1447.69234566018 0.000006957091 -1447.69235531526 -0.000009655075 -1447.69235281668 0.000002498580 -1447.69235581866 -0.000003001985 -1447.69235583705 -0.000000018385 -1447.69235583892 -0.000000001871 -1447.69235583914 -0.000000000216 -1447.69235583913 0.000000000002 -1447.69235583910 0.000000000030 -1447.69235584 20 1.443925157362e+03 -7.767185499620e+03 2.686808751786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. -2.14233803e+00 1.61652973e+00 7.40206065e-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 46 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060408019 0.087652970 -0.000854420 0.069340293 -0.050585659 0.143198631 0.033952818 -0.072968353 -0.149019933 0.016287246 0.036145038 -0.005794360 0.001315027 -0.008552252 0.023635856 -0.004935134 0.011072636 0.008187500 0.013203041 0.000856666 0.004204956 -0.042206155 0.001016822 0.030345032 -0.015006421 0.001494898 -0.004698806 0.017568357 0.000629673 -0.001363131 -0.019791454 0.000639485 -0.023224629 0.016007080 -0.002036377 -0.017414035 -0.006819870 0.000541619 -0.006039605 -0.034625946 0.005029400 -0.032207228 -0.015332446 0.000115327 0.019094282 0.025991688 -0.001477189 0.024875403 0.000388644 -0.001600015 -0.011327539 0.023196202 -0.004922215 -0.000740388 0.006410222 -0.002365623 -0.000920438 -0.009450108 -0.008779952 0.007678099 0.006528133 0.013630026 -0.009793296 -0.012172960 0.003643011 -0.012187877 -0.000146338 -0.004475109 0.007577237 0.008262101 0.001166686 0.001514163 -0.005071361 0.000591136 -0.007064955 0.004245558 -0.002133954 0.004120006 0.005448265 -0.002479790 -0.004123230 -0.004274739 -0.000265208 -0.002774538 -0.003677478 0.000031601 -0.002320761 0.004579355 0.000103893 0.002989913 0.000421475 -0.007103579 0.001322724 -0.003612060 0.001475366 0.004948141 0.001494100 -0.005566207 0.004476574 -0.007941864 0.007265160 0.005014173 -0.001760478 -0.001552172 0.006169308 -0.001978371 0.003014063 -0.006543708 0.008286397 -0.012303654 -0.006548866 0.000982947 -0.005809720 0.003933315 0.006321014 -0.000355486 0.002188139 -0.005856323 -0.001902489 -0.000862277 -0.000209636 0.004557440 -0.004310292 0.001614124 0.012665522 -0.001371449 -0.004569443 -0.004274955 0.010492380 -0.006546084 0.006306081 0.000517213 0.000569931 0.004524251 -0.004526302 -0.006021332 -0.002658812 -0.000450982 0.149019933 0.024499705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1447.77154449639 -1447.77155307772 -0.000008581324 -1447.77155230715 0.000000770567 -1447.77155315097 -0.000000843825 -1447.77155318262 -0.000000031650 -1447.77155318960 -0.000000006976 -1447.77155319124 -0.000000001644 -1447.77155319139 -0.000000000148 -1447.77155319138 0.000000000017 -1447.77155319 9 1.441476807798e+03 -7.622249039710e+03 2.616257707694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294653 -18.755446 -18.754610 -14.044157 -14.022234 -13.976082 -9.970596 -9.961141 -9.950625 -9.935349 -9.932714 -9.930774 -9.928653 -9.928332 -9.926062 -9.926001 -9.925423 -9.923172 -9.920445 -9.916135 -9.913891 -9.913721 -9.913435 -9.912974 -9.898247 -7.885305 -5.905142 -5.903446 -5.902612 -0.968102 -0.887362 -0.873473 -0.828313 -0.813238 -0.796179 -0.786101 -0.763608 -0.721369 -0.714032 -0.688935 -0.685091 -0.675262 -0.658158 -0.632420 -0.610864 -0.587133 -0.572611 -0.562588 -0.553849 -0.550708 -0.535547 -0.501804 -0.498024 -0.487062 -0.466516 -0.455013 -0.450898 -0.442111 -0.434214 -0.425189 -0.421132 -0.417000 -0.407294 -0.398260 -0.391856 -0.390102 -0.384781 -0.382532 -0.379516 -0.378280 -0.371874 -0.369769 -0.354646 -0.352134 -0.348032 -0.343607 -0.339139 -0.322638 -0.320938 -0.310458 -0.308076 -0.306878 -0.284423 -0.271755 -0.250053 -0.240056 -0.235879 -0.233750 -0.230822 -0.230185 -0.217464 -0.211800 -0.179491 -0.178735 -0.088415 -0.072979 -0.066082 -0.048659 -0.040969 -0.021806 -0.011900 0.011143 0.024825 0.037928 0.050389 0.057061 0.071870 0.079116 0.087306 0.089776 0.098455 0.101820 0.104256 0.110538 0.114796 0.126128 0.128134 0.130674 0.137513 0.142760 0.145160 0.153058 0.156812 0.158472 0.161980 0.165520 0.167317 0.174606 0.181070 0.184598 0.189733 0.191969 0.200610 0.209389 0.212832 0.218508 0.225352 0.225770 0.236909 0.238301 0.245385 0.248262 0.260228 0.267214 0.271858 0.278887 0.286323 0.292130 0.294169 0.299749 0.302680 0.312052 0.315783 0.324204 0.331323 0.334497 0.335410 0.339691 0.345964 0.349295 0.350266 0.351735 0.356314 0.363835 0.364801 0.370627 0.375990 0.379417 0.380895 0.384331 0.387798 0.392823 0.397654 0.401786 0.403365 0.409089 0.411862 0.414531 0.421237 0.424758 0.430956 0.438545 0.453230 0.467008 0.467185 0.483810 0.490890 0.498465 0.499867 0.502113 0.510312 0.514614 0.533752 0.547091 0.557030 0.560181 0.566337 0.576858 0.588362 0.599379 0.606404 0.611735 0.616631 0.622650 0.629507 0.639712 0.644787 0.655341 0.657743 0.659952 0.686537 0.710210 0.722244 0.731840 0.737080 0.742120 0.753753 0.770340 0.780317 0.804990 0.813835 0.828997 0.837049 0.845163 0.878838 0.885680 0.890314 0.897741 0.919598 0.924853 0.925970 0.935870 0.943369 0.952184 0.958830 0.965489 0.974195 0.979998 0.981551 0.990875 1.004162 1.022610 1.028196 1.031882 1.050693 1.059093 1.069223 1.078177 1.080540 1.101623 1.104565 1.133542 1.146207 1.161069 1.171340 1.205090 1.209145 1.217492 1.230848 1.266635 1.292942 1.320604 1.351059 1.385357 1.391575 1.420919 1.435049 1.458698 1.478051 1.507046 1.567979 5.067511 5.098028 5.150323 7.392897 22.253386 22.308639 22.459085 22.508088 22.526385 22.550479 22.563696 22.571614 22.574036 22.604273 22.618377 22.648984 22.668831 22.688447 22.712458 22.740723 22.754318 22.774815 22.782610 31.436729 31.458374 31.527285 41.451159 41.459518 191.636809 121.098370 29.118782 29.118837 22.045372 22.047665 22.050402 15.956810 15.957170 15.953079 15.953789 15.953310 15.953014 15.954425 15.958483 15.954003 15.959970 15.954537 15.954305 15.956600 15.954652 15.954396 15.955319 15.953026 15.955046 15.956219 18.407923 17.469602 17.476701 17.477448 2.556422 1.855855 2.839848 1.921788 1.511561 1.869010 1.523808 1.587751 1.623543 1.655449 1.665188 1.637659 1.747417 1.791306 1.599738 2.052306 1.517724 1.713567 1.483315 1.483440 1.494685 1.530455 1.533902 1.336757 1.315831 1.401578 1.262524 1.604476 1.336424 1.498973 1.391119 1.516376 1.445118 1.499142 1.512853 1.305799 1.727062 1.283494 1.350507 1.407972 0.986124 1.135240 1.794384 1.262529 1.284839 1.299632 1.213590 1.586977 1.487048 1.064159 1.409177 1.216741 1.335554 1.191427 1.173586 2.117583 1.386855 1.138134 2.177502 2.321478 2.135411 1.294840 1.702151 1.546852 1.625589 1.519497 3.060012 1.927704 1.354025 1.655027 1.499439 2.457601 2.825008 2.827296 1.644929 1.475331 1.338983 1.207626 1.197423 1.545591 1.238943 1.249292 1.209955 1.237867 1.458395 1.245110 1.086195 1.245210 1.372848 1.315557 1.401806 1.340780 1.533369 1.349423 1.396475 1.556632 1.441720 1.210759 1.388984 1.239001 1.450290 0.935964 1.299758 1.470591 1.457034 1.321867 1.188090 1.493719 1.212270 1.334411 1.532285 1.490882 1.372243 1.169561 1.421091 1.429556 1.529648 1.353487 1.311118 1.553852 1.446209 1.374826 1.420828 1.983836 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9747 4.9173 2.3441 8.8499 -155.8274 -159.6733 -142.5066 34.5719 9.9291 -10.3639 -3.1583 -7.0042 10.1625 34.5719 9.9291 -10.3639 -380.5047 29.5485 70.0616 -16.3028 204.9212 92.1442 -76.6434 8.3037 10.4840 14.6948 -18610.7759 -1513.1553 -1568.6346 1230.8382 678.0849 78.6940 -44.0525 -3.3380 -94.6914 -3288.1425 -3453.3442 -566.4271 -161.3181 43.6178 51.8449 0 -1447.7715532 9.009E-9 7.351E-6 -2.3481052,-5.2074698,7.555575,25.7033484,7.3820435,-7.705269 C01 [X(C19H21N3O2S1)] -2.7440435 1.9346297 0.9222261 @ -0.000010341 0.000015579 -0.000014659 0.000007046 -0.000007466 0.000006516 0.000001617 0.000001444 0.000007546 -0.000012714 -0.000019744 -0.000013824 -0.000001193 -0.000007246 -0.000005938 -0.000007164 0.000000531 0.000012854 0.000011828 0.000000198 -0.000004393 0.000028698 0.000004787 -0.000006115 -0.000007236 0.000001451 -0.000003049 -0.000006867 0.000001748 -0.000000270 -0.000012560 -0.000002726 0.000000500 0.000007408 0.000000646 -0.000000704 0.000001063 0.000000408 0.000002028 -0.000013970 0.000003942 -0.000015009 -0.000012324 -0.000001064 0.000006636 0.000015719 -0.000005002 0.000008745 0.000000305 0.000021628 0.000030015 0.000014118 0.000005213 0.000005595 -0.000005066 -0.000010722 -0.000000023 -0.000007370 0.000000894 -0.000002059 -0.000002077 0.000000236 -0.000010624 -0.000008682 0.000001880 -0.000006433 0.000006942 -0.000009899 -0.000006238 0.000000938 0.000006360 0.000009922 0.000002698 -0.000000939 0.000000622 -0.000002542 -0.000003060 0.000002286 0.000003584 0.000004923 -0.000000604 0.000000584 0.000003318 -0.000002044 0.000001964 -0.000000159 -0.000002462 0.000000639 -0.000003926 -0.000001392 0.000002388 0.000006418 0.000006642 -0.000003939 -0.000004529 -0.000001871 -0.000002154 -0.000005715 0.000001491 0.000002231 -0.000001845 -0.000001048 -0.000002267 -0.000007704 -0.000004787 0.000003464 0.000002015 0.000004402 -0.000000103 0.000001699 0.000007227 -0.000001178 -0.000003398 -0.000004005 -0.000002114 0.000001193 -0.000001163 -0.000000520 -0.000001262 -0.000004656 0.000002146 0.000003174 -0.000001791 0.000000225 -0.000000255 0.000006984 0.000002949 -0.000002397 0.000006888 0.000005512 0.000007372 -0.000007206 -0.000000212 -0.000003269 -0.000006479 -0.000001472 0.000005271 0.000001946 334.28719999999976 AuxInfo=1/0/N:25,23,24,15,12,20,21,16,11,19,17,13,10,22,9,7,18,14,8,6,4,5,2,3,1/E:(2,3)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46SO1O1NNNC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s7;s7s8;s8;s9s11;s9;s5s13;s7;s14s15;s4;s5;s6s17;s18;s18;;s20s22;s21s22;s22;s10;s11;s12;s13;s15;s4;s16;s17;s17;s5;s19;s19;s20;s21;s23;s24;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000146116 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H21N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28719999999976 0 1 AuxInfo=1/0/N:25,23,24,15,12,20,21,16,11,19,17,13,10,22,9,7,18,14,8,6,4,5,2,3,1/E:(2,3)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46SO1O1NNNC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s7;s7s8;s8;s9s11;s9;s5s13;s7;s14s15;s4;s5;s6s17;s18;s18;;s20s22;s21s22;s22;s10;s11;s12;s13;s15;s4;s16;s17;s17;s5;s19;s19;s20;s21;s23;s24;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8075.inp" -scrdir="/scratch/" chk=000146116-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146116 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000146 0.000043 0.115900 0.025546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.199833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.7429560965 300 696 300 94 94 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 46 46 46 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 0 334.28719999999976 AuxInfo=1/0/N:25,23,24,15,12,20,21,16,11,19,17,13,10,22,9,7,18,14,8,6,4,5,2,3,1/E:(2,3)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46SO1O1NNNC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s7;s7s8;s8;s9s11;s9;s5s13;s7;s14s15;s4;s5;s6s17;s18;s18;;s20s22;s21s22;s22;s10;s11;s12;s13;s15;s4;s16;s17;s17;s5;s19;s19;s20;s21;s23;s24;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626542 0.000000 1.625116 2.872895 0.000000 1.840260 2.744417 2.744323 0.000000 8.351266 8.753047 9.162218 9.102825 0.000000 5.245052 5.170546 6.453155 3.760866 10.523178 0.000000 4.166332 4.496937 5.225947 5.055092 4.274342 6.960924 0.000000 1.891465 2.832065 2.835409 3.032556 6.487673 5.973246 2.423449 0.000000 4.703539 5.419489 5.407419 5.562559 3.779940 7.805093 1.451700 2.812231 0.000000 2.830330 3.083847 4.069050 3.817550 5.703610 5.982846 1.429285 1.389999 2.490896 0.000000 2.849682 4.105620 3.109157 3.793918 6.228506 6.929753 2.862241 1.422264 2.470126 2.479268 0.000000 4.149240 5.225710 4.484921 5.007797 4.985991 7.770301 2.487275 2.416600 1.438906 2.851268 1.395421 0.000000 6.131160 6.798027 6.789827 6.931067 2.486654 8.928210 2.491409 4.239822 1.427656 3.792794 3.777070 2.500168 0.000000 6.954099 7.358328 7.809303 7.732850 1.404435 9.290405 2.872806 5.099945 2.467004 4.301893 4.937067 3.788412 1.408663 0.000000 5.332278 5.333277 6.521972 6.142124 3.712437 7.454263 1.434757 3.752937 2.478793 2.504593 4.296273 3.788260 2.843275 2.467562 0.000000 6.588688 6.695672 7.669413 7.365610 2.426934 8.590583 2.456425 4.879586 2.838987 3.770593 5.126284 4.277444 2.456644 1.444152 1.388686 0.000000 2.831088 3.128509 4.104081 1.476154 8.966464 2.470310 5.029494 3.592865 5.772173 3.878401 4.561304 5.549508 7.049737 7.629050 5.848562 7.076122 0.000000 9.231599 9.810194 9.893025 9.919827 1.420725 11.445559 5.339265 7.342475 4.537498 6.747855 6.841600 5.491626 3.116924 2.556015 5.001345 3.791999 9.870394 0.000000 4.128137 4.320039 5.148784 2.471831 10.351613 1.470435 6.540257 5.106801 7.251513 5.424444 5.975132 6.979664 8.488737 9.049626 7.289212 8.484699 1.552176 11.220630 0.000000 10.511989 11.034311 11.131378 11.284044 2.440695 12.818597 6.583654 8.622767 5.820845 8.000540 8.112427 6.753743 4.401749 3.752650 6.134072 4.845195 11.246202 1.421346 12.612330 0.000000 9.112442 9.896225 9.675314 9.625814 2.497570 11.195632 5.545920 7.252374 4.520797 6.866287 6.566780 5.203481 3.192476 3.150008 5.499709 4.489915 9.636043 1.420826 10.911304 2.442976 0.000000 11.449628 12.257927 11.877963 12.021100 4.291534 13.641871 7.908221 9.588784 6.841362 9.246254 8.791774 7.404579 5.476788 5.331293 7.782895 6.638769 12.089420 2.872510 13.353304 2.466079 2.472960 0.000000 11.530581 12.174144 12.044376 12.241916 3.738953 13.827978 7.746109 9.641897 6.834406 9.141611 8.984893 7.594785 5.412548 4.979301 7.418605 6.165382 12.259098 2.458926 13.589014 1.409101 2.818030 1.418618 0.000000 10.275146 11.156251 10.716199 10.741014 3.772793 12.351277 6.888285 8.442349 5.769531 8.170668 7.621726 6.259053 4.485004 4.541738 6.904964 5.890607 10.810898 2.452745 12.038564 2.806841 1.410108 1.418497 2.424485 0.000000 12.733692 13.623736 13.069168 13.252150 5.809682 14.892912 9.340897 10.900930 8.210177 10.646955 10.010824 8.640343 6.887806 6.832263 9.276490 8.150724 13.363627 4.391118 14.582651 3.860516 3.865605 1.518745 2.560218 2.560799 0.000000 2.936510 2.607806 4.383888 3.845583 6.333514 5.555129 2.203010 2.163561 3.492159 1.095963 3.464885 3.946414 4.689399 4.965882 2.765906 4.148070 3.654453 7.491105 5.138925 8.704984 7.717263 10.101709 9.912743 9.061032 11.534671 0.000000 2.943739 4.414900 2.640134 3.784070 7.161744 7.220074 3.955622 2.184355 3.473862 3.453715 1.094722 2.182855 4.679390 5.923287 5.389656 6.200672 4.828773 7.655029 6.102234 8.901330 7.263682 9.382536 9.676395 8.198570 10.508507 4.342877 0.000000 5.010182 6.202684 5.080705 5.790839 5.118565 8.622289 3.477812 3.417103 2.190493 3.947103 2.160510 1.095960 2.726158 4.129585 4.664887 4.915422 6.426214 5.342663 7.786074 6.542624 4.868108 6.881287 7.211202 5.737296 8.006216 5.042048 2.520307 0.000000 6.729319 7.561023 7.180033 7.505977 2.761280 9.675948 3.474470 4.866546 2.175288 4.662907 4.106621 2.716045 1.093403 2.176997 3.935789 3.455893 7.751931 2.869210 9.157572 4.089431 2.637163 4.766136 4.878921 3.745444 6.092458 5.633558 4.829976 2.482325 0.000000 5.410160 5.094591 6.747820 6.175411 4.583002 7.117636 2.188097 4.115252 3.472008 2.736100 4.942066 4.670326 3.939055 3.460609 1.095793 2.156631 5.711303 5.933060 7.088024 6.995493 6.502426 8.754769 8.320453 7.912320 10.257662 2.542325 6.013623 5.623393 5.031465 0.000000 2.375807 3.624898 2.826444 1.032109 9.107074 4.231133 5.282008 3.230757 5.530383 4.206377 3.604148 4.785711 6.848528 7.776486 6.473052 7.590819 2.153231 9.793285 2.908699 11.173059 9.359844 11.703190 12.037078 10.385216 12.861280 4.467549 3.403213 5.416708 7.293528 6.660531 0.000000 7.488618 7.435832 8.642623 8.227322 2.625002 9.122092 3.450839 5.860769 3.936209 4.659183 6.199481 5.374746 3.444071 2.195588 2.157478 1.097316 7.808487 4.022591 9.161238 4.861520 4.922303 6.865023 6.227854 6.275152 8.373808 4.854523 7.280290 5.994759 4.357137 2.484702 8.512923 0.000000 2.804446 2.504328 4.269542 2.088298 8.918255 2.729520 4.868162 3.617577 5.838377 3.630751 4.826749 5.793181 7.122982 7.566221 5.529849 6.837991 1.106609 9.942853 2.174849 11.275084 9.866013 12.331115 12.374855 11.114529 13.669532 3.112993 5.221450 6.768226 7.928733 5.214056 3.000474 7.490498 0.000000 3.329812 3.776161 4.644203 2.179724 8.177536 2.674249 4.510433 3.493307 5.192879 3.600020 4.340137 5.101527 6.362399 6.890366 5.262837 6.384928 1.109555 9.041730 2.183208 10.432321 8.764606 11.219975 11.418558 9.929248 12.484327 3.521109 4.754718 5.958399 7.064098 5.210651 2.515737 7.105922 1.797520 0.000000 8.908553 9.146380 9.804448 9.696403 1.021644 10.926642 4.756648 7.089375 4.514583 6.162753 6.980184 5.808339 3.345520 2.059667 3.917168 2.538149 9.469247 2.071846 10.848826 2.590397 3.336459 4.782421 3.975871 4.492772 6.272375 6.653747 7.956802 6.031354 3.734853 4.607394 9.786065 2.304204 9.322432 8.694978 0.000000 4.552414 5.069866 5.347768 2.731381 10.582058 2.098860 6.936989 5.433900 7.455226 5.912995 6.070227 7.046861 8.651926 9.313532 7.782467 8.898299 2.182544 11.334198 1.106583 12.746452 10.888288 13.284770 13.634533 11.928621 14.439658 5.808566 6.073134 7.734795 9.215915 7.711679 2.762460 9.628769 3.087487 2.530444 11.155591 0.000000 4.161943 4.192243 5.007169 2.642310 11.131592 2.185838 7.144248 5.486352 7.886447 5.903183 6.397819 7.531348 9.192890 9.791709 7.935850 9.198044 2.166687 12.031902 1.111517 13.411058 11.759950 14.201876 14.410703 12.898813 15.442123 5.544895 6.417754 8.343178 9.861099 7.686699 3.193132 9.886130 2.497724 3.085021 11.618970 1.782850 0.000000 10.804635 11.181949 11.476496 11.677896 2.654564 13.169591 6.787926 8.936655 6.197969 8.201980 8.549941 7.238625 4.835555 3.981347 6.169575 4.842609 11.604152 2.182204 13.002536 1.097368 3.439129 3.454861 2.174517 3.904068 4.733883 8.813005 9.390321 7.135274 4.695200 6.927260 11.654694 4.676165 11.530911 10.829421 2.404714 13.222070 13.768692 0.000000 8.273173 9.123649 8.862290 8.666220 2.757221 10.204949 4.896500 6.451748 3.847904 6.135582 5.764072 4.453102 2.697366 2.930170 5.013118 4.203650 8.665818 2.186347 9.903250 3.439959 1.093540 3.454347 3.910646 2.169964 4.729443 7.012572 6.453671 4.164821 2.217218 6.027507 8.366447 4.792703 8.958741 7.776335 3.697616 9.841508 10.767781 4.351902 0.000000 12.512071 13.111122 13.010760 13.278600 4.606021 14.866774 8.692852 10.623833 7.819868 10.095163 9.979298 8.592312 6.400099 5.898477 8.297297 7.009711 13.297279 3.445563 14.641645 2.166674 3.914708 2.178099 1.096744 3.423348 2.766934 10.838246 10.666571 8.202362 5.883684 9.157142 13.092223 6.972261 13.379214 12.467032 4.672196 14.707972 15.454280 2.489546 5.007303 0.000000 10.379816 11.383255 10.742716 10.711774 4.656853 12.324777 7.293183 8.613462 6.101627 8.482132 7.696171 6.390914 4.960430 5.232384 7.465718 6.575844 10.823055 3.439097 11.973889 3.903772 2.164086 2.176361 3.422453 1.097012 2.764900 9.415872 8.166080 5.767461 4.147857 8.488173 10.260466 7.048368 11.231051 9.930380 5.446451 11.763782 12.848249 5.001034 2.479781 4.336252 0.000000 6.142407 6.154662 7.256349 4.539528 11.228654 1.020836 7.825580 6.860077 8.600050 6.908785 7.725191 8.535786 9.674759 10.038781 8.305899 9.382018 3.353445 12.095087 2.124991 13.475552 11.773076 14.189403 14.437596 12.877245 15.393996 6.530232 7.963823 9.331393 10.381824 7.994593 4.862637 9.893697 3.733622 3.460209 11.645697 2.326501 2.739103 13.867494 10.760573 15.485778 12.789974 0.000000 5.428501 5.038890 6.729746 4.180349 10.704782 1.022484 7.086576 6.210727 8.080342 6.070005 7.311979 8.156818 9.209019 9.466968 7.451999 8.632054 2.858212 11.720003 2.118430 13.060147 11.588397 14.048790 14.137832 12.802380 15.351257 5.470735 7.673201 9.079839 10.032357 6.974648 4.831273 9.085140 2.705900 3.178137 11.026456 2.986855 2.496795 13.330712 10.640975 15.150822 12.853984 1.704854 0.000000 13.344438 14.217586 13.759081 13.752640 6.274981 15.151285 9.891707 11.514992 8.827180 11.207817 10.677585 9.318142 7.502926 7.344980 9.749518 8.591629 13.769464 4.891988 14.929558 4.372174 4.346698 2.179768 3.110001 3.073573 1.107716 12.060224 11.205198 8.733161 6.783750 10.690065 13.359167 8.733161 14.093256 12.839288 6.668534 14.766120 15.835415 5.212871 5.150286 3.234344 3.163343 15.600712 15.619150 0.000000 12.612317 13.612396 12.835820 13.085250 6.318594 14.859141 9.480886 10.830409 8.251611 10.715659 9.833792 8.500925 7.020119 7.179133 9.579314 8.557032 13.283793 4.910267 14.470142 4.609501 4.130493 2.181657 3.424816 2.742445 1.104396 11.660197 10.227435 7.761547 6.121356 10.603322 12.618922 8.902885 13.663734 12.425672 6.910996 14.255962 15.313705 5.553125 4.829501 3.747191 2.552002 15.336376 15.375931 1.780294 0.000000 13.404175 14.253989 13.700241 14.031529 6.300253 15.778807 9.964023 11.559918 8.843544 11.287975 10.668838 9.288732 7.497582 7.391356 9.858201 8.695037 14.180733 4.910000 15.446003 4.110015 4.628082 2.180631 2.719155 3.440293 1.104271 12.166193 11.163483 8.645923 6.701702 10.828090 13.667312 8.868640 14.440645 13.331739 6.665292 15.338817 16.277536 4.804363 5.574746 2.509491 3.773226 16.315552 16.205036 1.780942 1.785757 0.000000 C19H21N3O2S 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 0 334.28719999999976 AuxInfo=1/0/N:25,23,24,15,12,20,21,16,11,19,17,13,10,22,9,7,18,14,8,6,4,5,2,3,1/E:(2,3)(6,7)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46SO1O1NNNC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s7;s7s8;s8;s9s11;s9;s5s13;s7;s14s15;s4;s5;s6s17;s18;s18;;s20s22;s21s22;s22;s10;s11;s12;s13;s15;s4;s16;s17;s17;s5;s19;s19;s20;s21;s23;s24;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4414863 0.0635114 0.0627674 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= 19306 NPrTT= 97607 LenC2= 14436 LenP2D= 43786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.13D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1447.02284323182 -1446.44582728922 0.577015942598 -1447.35778366127 -0.911956372051 -1447.55355810543 -0.195774444157 -1447.70509083013 -0.151532724708 -1447.75663436989 -0.051543539756 -1447.76650406804 -0.009869698145 -1447.77091978575 -0.004415717719 -1447.77136437396 -0.000444588210 -1447.77140353298 -0.000039159015 -1447.77140652354 -0.000002990555 -1447.77155483941 -0.000148315876 -1447.77156284469 -0.000008005280 -1447.77155741040 0.000005434287 -1447.77156343883 -0.000006028421 -1447.77156366667 -0.000000227845 -1447.77156367249 -0.000000005815 -1447.77156367296 -0.000000000473 -1447.77156367308 -0.000000000121 -1447.77156367311 -0.000000000033 -1447.77156367 20 1.441476801984e+03 -7.622249153915e+03 2.616257832162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 620000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.31D+03 1.66D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.29D+02 3.43D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.32D-01 8.82D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.97D-04 1.65D-03. 102 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.02D-07 2.87D-05. 12 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.03D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.24D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 669 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.286 12.393 217.706 3.348 -37.765 210.723 822.026 57.658 481.342 -0.388 -145.775 440.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6571.500S 2017-07-21T07:25:18.000+02:00 -88.29464 -18.75545 -18.75461 -14.04415 -14.02223 -13.97608 -9.97060 -9.96114 -9.95063 -9.93534 -9.93271 -9.93077 -9.92866 -9.92833 -9.92607 -9.92600 -9.92543 -9.92317 -9.92045 -9.91614 -9.91388 -9.91372 -9.91344 -9.91297 -9.89825 -7.88530 -5.90514 -5.90344 -5.90261 -0.96810 -0.88736 -0.87347 -0.82831 -0.81324 -0.79618 -0.78610 -0.76361 -0.72137 -0.71403 -0.68893 -0.68509 -0.67526 -0.65816 -0.63242 -0.61086 -0.58713 -0.57261 -0.56259 -0.55385 -0.55071 -0.53555 -0.50180 -0.49803 -0.48706 -0.46652 -0.45501 -0.45090 -0.44211 -0.43421 -0.42519 -0.42113 -0.41700 -0.40729 -0.39826 -0.39185 -0.39010 -0.38478 -0.38253 -0.37952 -0.37828 -0.37188 -0.36977 -0.35465 -0.35213 -0.34803 -0.34361 -0.33914 -0.32264 -0.32094 -0.31046 -0.30808 -0.30688 -0.28442 -0.27175 -0.25006 -0.24006 -0.23587 -0.23375 -0.23082 -0.23019 -0.21746 -0.21180 -0.17949 -0.17873 -0.08841 -0.07298 -0.06608 -0.04866 -0.04097 -0.02181 -0.01190 0.01114 0.02483 0.03793 0.05039 0.05707 0.07188 0.07911 0.08730 0.08976 0.09845 0.10181 0.10424 0.11053 0.11479 0.12613 0.12812 0.13067 0.13752 0.14276 0.14516 0.15306 0.15681 0.15847 0.16198 0.16552 0.16732 0.17460 0.18108 0.18460 0.18975 0.19197 0.20061 0.20940 0.21283 0.21851 0.22535 0.22577 0.23690 0.23829 0.24538 0.24825 0.26024 0.26718 0.27185 0.27888 0.28629 0.29214 0.29417 0.29975 0.30268 0.31206 0.31579 0.32421 0.33134 0.33449 0.33543 0.33970 0.34592 0.34931 0.35027 0.35175 0.35631 0.36383 0.36474 0.37060 0.37599 0.37942 0.38087 0.38433 0.38781 0.39280 0.39764 0.40177 0.40337 0.40910 0.41186 0.41450 0.42124 0.42477 0.43095 0.43856 0.45321 0.46702 0.46718 0.48383 0.49088 0.49847 0.49989 0.50210 0.51032 0.51462 0.53376 0.54710 0.55703 0.56018 0.56632 0.57685 0.58838 0.59940 0.60643 0.61175 0.61662 0.62265 0.62952 0.63972 0.64480 0.65541 0.65775 0.66004 0.68655 0.71022 0.72226 0.73183 0.73709 0.74206 0.75377 0.77036 0.78034 0.80501 0.81385 0.82900 0.83707 0.84517 0.87882 0.88567 0.89032 0.89775 0.91959 0.92485 0.92596 0.93587 0.94337 0.95215 0.95882 0.96548 0.97421 0.97999 0.98155 0.99087 1.00414 1.02262 1.02825 1.03190 1.05071 1.05910 1.06923 1.07819 1.08055 1.10164 1.10457 1.13355 1.14622 1.16109 1.17136 1.20511 1.20914 1.21750 1.23087 1.26662 1.29293 1.32059 1.35104 1.38537 1.39157 1.42092 1.43505 1.45869 1.47805 1.50706 1.56798 5.06753 5.09803 5.15035 7.39292 22.25339 22.30864 22.45908 22.50808 22.52638 22.55048 22.56370 22.57162 22.57404 22.60427 22.61837 22.64898 22.66884 22.68845 22.71246 22.74073 22.75432 22.77481 22.78261 31.43673 31.45838 31.52729 41.45116 41.45952 191.63682 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 46 S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.980685 -0.540854 -0.535081 -0.513560 -0.521977 -0.586118 0.384309 -0.112044 0.425856 -0.408734 -0.273987 -0.422434 -0.593560 0.494780 -0.412419 -0.470266 -0.319548 0.458732 -0.366109 -0.442798 -0.381576 0.442355 -0.368703 -0.383951 -0.807343 0.290380 0.284500 0.248853 0.276879 0.246373 0.296500 0.229713 0.245298 0.228944 0.301426 0.198149 0.227587 0.229162 0.264415 0.231778 0.231399 0.283844 0.272467 0.235890 0.226258 0.224529 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 N N N C C C C C C C C C C C C C C C C C C C 0.980685 -0.540854 -0.535081 -0.217060 -0.220551 -0.029807 0.384309 -0.112044 0.425856 -0.118354 0.010513 -0.173582 -0.316680 0.494780 -0.166046 -0.240553 0.154694 0.458732 0.059628 -0.213636 -0.117161 0.442355 -0.136925 -0.152552 -0.120666 0.00000 2.67778049e+00 1.90591836e+00 1.14876765e+00 5.06286099e+02 1.23933560e+01 2.17706282e+02 3.34807280e+00 -3.77651035e+01 2.10722850e+02 -4.4888 -0.0009 0.0014 0.0017 0.6605 4.2485 11.3324 18.6026 26.0353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2645 18.4767 25.6864 33.8095 36.8390 55.5554 58.5273 71.5392 84.2415 102.5452 125.2974 142.0339 152.0376 164.8088 179.8936 194.9947 210.2393 226.8549 242.4866 269.7175 282.3817 309.8521 321.4604 339.2189 359.2293 371.6644 402.8250 409.8319 410.6141 423.8381 445.3105 476.6916 486.8037 492.4815 504.9732 521.3226 525.8781 549.7361 557.8871 588.2045 631.5231 639.7045 658.6085 698.3060 705.7187 732.4550 769.1526 776.8443 786.8858 796.5233 812.4260 817.0407 818.3529 821.3019 838.7334 851.0913 895.5803 909.4140 914.8379 937.8218 944.5737 958.8629 966.0580 968.9220 972.1403 976.2519 990.1169 1006.4678 1038.3205 1046.6178 1047.0218 1050.5122 1100.5735 1128.0765 1135.1439 1145.9191 1159.6273 1191.2581 1193.5072 1223.6356 1225.4195 1248.1115 1257.4379 1272.9093 1275.2326 1289.7617 1307.3585 1317.9302 1336.7121 1360.9336 1364.9631 1372.2135 1396.0199 1399.6177 1419.8907 1425.9207 1440.0125 1465.7279 1468.9277 1470.0436 1474.7680 1482.8540 1488.5850 1511.4554 1532.9036 1579.1517 1594.0895 1597.9396 1626.7512 1639.5027 1641.2697 2943.7510 2965.2344 2973.5329 3025.1416 3053.2727 3054.3909 3084.2899 3112.6506 3116.3915 3123.1032 3133.2648 3137.7621 3141.1804 3146.3762 3156.3458 3160.0819 3166.8975 3436.7202 3494.0326 3537.2567 3624.0573 4.3683 3.0405 1.4358 3.5566 3.7189 2.4662 3.1339 4.1142 3.7553 6.1899 5.2561 4.6860 2.8175 1.1747 5.4659 4.1529 6.5603 5.6776 4.8484 5.1073 4.1353 5.7458 3.9253 4.6222 3.1128 3.0870 3.0407 6.0286 3.2788 4.4212 7.6374 2.6108 2.9962 1.8667 5.1657 1.9749 5.2907 1.4054 3.3270 5.5255 6.9336 6.8228 3.3835 2.0188 3.4309 4.1932 4.4780 2.6606 3.7779 1.3230 2.2437 2.1995 1.4161 1.7876 1.3675 4.6100 1.9230 2.9851 1.5330 3.1118 1.3194 3.2203 1.3983 1.3473 2.3798 1.3872 1.4090 2.8511 2.9772 3.0348 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