Gaussian 09 GINC-KIMIK2067 CBGUSER 000299437 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.24839999999983 0 1 AuxInfo=1/0/N:16,17,18,21,11,19,20,9,10,14,15,7,8,12,13,6,5,4,2,3,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,17.2,18.2,19.1,20.1/rA:45SO1O1N2N2CCCCCCC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s4;s6;s6;s7;s8;s9s10;s1;s5;s12;s12;s13;s13;s13;s14;s15;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16675.inp" -scrdir="/scratch/" chk=000299437.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299437 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 32 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 2 3 6 12 5 6 13 7 8 9 22 23 10 24 25 11 26 27 11 28 29 30 31 14 15 16 17 18 19 32 20 33 34 35 36 37 38 39 40 41 42 21 43 21 44 45 1.4585 1.4517 1.8258 1.7384 1.2403 1.4831 1.5144 1.5381 1.541 1.5347 1.1105 1.1129 1.5346 1.1136 1.1081 1.5335 1.1095 1.1061 1.534 1.1058 1.1082 1.1071 1.1057 1.3967 1.3984 1.5365 1.5379 1.5373 1.3996 1.0953 1.3975 1.0964 1.0956 1.0946 1.0969 1.0977 1.0959 1.0943 1.0973 1.0946 1.0976 1.3983 1.0883 1.4001 1.0885 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 2 3 3 6 5 4 1 1 1 4 4 7 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 1 1 14 5 5 5 16 16 17 12 12 19 12 12 20 13 13 13 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 3 6 12 6 12 12 6 13 4 7 8 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 17 18 17 18 18 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 21 44 44 20 45 45 118.8722 105.327 107.4784 108.1409 109.3364 107.0812 120.0773 117.9276 101.3204 107.2925 108.9073 117.4725 109.7091 111.3831 113.0411 109.8345 109.2175 109.3808 108.7632 106.3798 111.9806 108.7581 110.6602 109.0161 109.5018 106.7699 111.5638 109.6702 109.423 109.74 110.1565 106.14 111.0306 109.6645 109.8429 110.2383 109.6124 106.3421 110.5283 110.0099 110.0052 110.0035 110.0471 106.1563 120.1113 119.6064 120.2637 113.1996 104.5425 107.0664 110.1783 110.7687 110.8994 119.8954 120.1608 119.9431 119.9329 120.0471 120.015 111.5917 111.157 111.7188 107.5676 107.0176 107.5561 111.3696 111.6718 111.0452 106.8614 107.7752 107.9117 111.7809 111.1418 111.6494 107.6989 106.8875 107.4429 119.8415 120.0028 120.1542 119.824 120.0575 120.1169 120.2319 119.9239 119.8434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 2 2 2 3 3 3 12 12 12 2 2 3 3 6 6 6 5 5 5 4 4 4 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 15 15 1 1 14 14 5 5 5 17 17 17 18 18 18 5 5 5 16 16 16 18 18 18 5 5 5 16 16 16 17 17 17 12 12 32 32 12 12 33 33 14 14 43 43 15 15 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 5 6 6 6 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 7 8 4 7 8 4 7 8 14 15 14 15 14 15 13 1 7 8 16 17 18 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 19 32 19 32 20 33 20 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 -169.6139 66.6704 -54.0117 62.3142 -61.4015 177.9164 -55.4083 -179.124 60.1939 -163.9856 14.4528 -33.6707 144.7677 83.2671 -98.2945 178.3114 -148.2012 -31.7287 96.7907 37.2761 157.2029 -85.0773 -169.9259 67.61 -48.699 76.8959 -45.5682 -161.8773 -50.8239 -173.288 70.403 170.407 49.8654 -67.1169 -79.527 159.9315 42.9491 52.2723 -68.2693 174.7484 53.0616 -68.7378 175.2176 175.7785 53.9792 -62.0655 -68.4218 169.7788 53.7341 -56.2175 -178.2877 65.1855 64.1741 -57.8962 -174.423 -179.3506 58.5791 -57.9476 -55.8536 65.8214 -177.5801 65.9054 -172.4196 -55.8211 -177.5862 -55.9112 60.6872 57.5983 -64.0805 179.3002 179.334 57.6552 -58.9642 -63.9396 174.3815 57.7622 179.6037 -0.0888 1.1756 -178.5168 -179.5906 -0.405 -1.1546 178.031 57.7905 177.8722 -61.9746 -58.8608 61.2209 -178.6259 178.0573 -61.861 58.2922 55.849 -63.5343 175.9685 177.7815 58.3982 -62.099 -59.2131 -178.5964 60.9064 64.8083 -174.8248 -54.8729 -59.0503 61.3166 -178.7315 178.2859 -61.3473 58.6047 -0.4912 179.9572 179.202 -0.3497 0.4481 179.9813 -178.7378 0.7955 -0.2113 -179.896 179.3397 -0.345 0.2326 179.9176 -179.3003 0.3846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79118 LenC2= 14495 LenP2D= 45322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.72D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00209 0.00268 0.00279 0.00370 0.00479 0.00498 0.00581 0.00740 0.01003 0.01766 0.01913 0.01937 0.02097 0.02102 0.02103 0.02107 0.02112 0.02118 0.02127 0.02147 0.02993 0.03819 0.03994 0.04221 0.04237 0.04753 0.04813 0.05124 0.05429 0.05448 0.05485 0.05524 0.05555 0.05602 0.05618 0.05650 0.05724 0.05884 0.06169 0.07307 0.07698 0.07727 0.07820 0.08053 0.08086 0.08156 0.08299 0.08493 0.08522 0.08759 0.09482 0.10016 0.11929 0.12023 0.13080 0.14010 0.15210 0.15486 0.15858 0.15934 0.15949 0.15997 0.15999 0.16000 0.16001 0.16007 0.16012 0.16031 0.16059 0.16078 0.16153 0.16443 0.16824 0.17266 0.18348 0.20327 0.20907 0.21985 0.22020 0.24427 0.24588 0.25703 0.27203 0.27428 0.27672 0.28316 0.28612 0.28684 0.28862 0.29083 0.29845 0.29953 0.31435 0.32245 0.32393 0.32604 0.32619 0.32809 0.32811 0.32968 0.33017 0.33052 0.33100 0.33931 0.33950 0.33985 0.34052 0.34085 0.34159 0.34210 0.34214 0.34288 0.34336 0.34601 0.34694 0.34906 0.35003 0.35120 0.41408 0.41870 0.42133 0.45743 0.45789 0.46027 0.46663 0.56105 0.81267 0.93908 RFO step: Lambda=-7.23104244D-08. 1 2 3 0.00179818 0.00000128 0.00000000 0.00000081 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D127 3.10333 3.09670 4.03919 3.58143 2.44801 2.76822 2.85423 2.87927 2.87726 2.94071 2.08493 2.09245 2.94228 2.09341 2.08750 2.92215 2.09257 2.09020 2.92213 2.09061 2.09440 2.09628 2.09153 2.65377 2.65382 2.91402 2.92926 2.94263 2.67274 2.06757 2.67350 2.06943 2.08674 2.08821 2.08455 2.08599 2.08841 2.08745 2.08602 2.08851 2.08526 2.67500 2.06942 2.67420 2.06939 2.07026 2.11312 1.83187 1.85639 1.89105 1.87873 1.88224 1.98309 2.00550 1.71929 1.80134 1.82787 2.10376 1.94860 2.00554 1.90932 1.92085 1.89499 1.92160 1.91860 1.89827 1.90968 1.90557 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0.00111 0.00115 0.00086 0.00080 0.00083 0.00108 0.00102 0.00105 0.00094 0.00097 0.00113 0.00096 0.00100 0.00116 0.00078 0.00081 0.00098 -0.00002 -0.00001 0.00003 0.00005 -0.00009 -0.00004 -0.00011 -0.00007 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00003 3.10351 3.09676 4.03901 3.58162 2.44781 2.76840 2.85438 2.87938 2.87731 2.94085 2.08489 2.09241 2.94226 2.09339 2.08751 2.92212 2.09257 2.09020 2.92215 2.09062 2.09438 2.09629 2.09154 2.65378 2.65385 2.91398 2.92928 2.94241 2.67277 2.06758 2.67348 2.06944 2.08673 2.08823 2.08460 2.08601 2.08842 2.08748 2.08603 2.08853 2.08526 2.67501 2.06943 2.67422 2.06940 2.07027 2.11319 1.83176 1.85620 1.89110 1.87869 1.88251 1.98295 2.00551 1.71956 1.80134 1.82802 2.10362 1.94852 2.00548 1.90926 1.92086 1.89488 1.92170 1.91860 1.89833 1.90976 1.90549 1.92234 1.90165 1.92572 1.89861 1.94916 1.90210 1.89601 1.91765 1.92770 1.86924 1.94143 1.89984 1.90443 1.93410 1.91325 1.86915 1.94001 1.90882 1.92037 1.90765 1.91923 1.86622 2.06547 2.05483 2.16202 2.00674 1.83654 1.80226 1.94467 1.94243 1.92355 2.05297 2.10227 2.12763 2.05375 2.09666 2.13227 1.94218 1.90679 1.94322 1.89761 1.87544 1.89745 1.92763 1.93817 1.91663 1.89265 1.89611 1.89170 1.93151 1.90774 1.93149 1.91021 1.88228 1.90016 2.09724 2.08895 2.09698 2.09631 2.08898 2.09787 2.10394 2.08945 2.08974 3.08202 0.91348 -1.19137 0.80168 -1.36686 2.81147 -1.22733 2.88732 0.78247 -2.81155 0.28695 -0.52286 2.57565 1.51424 -1.67044 3.03493 -1.80189 0.13356 2.56761 0.11476 2.26117 -2.00449 -2.94771 1.22196 -0.85398 1.44405 -0.66946 -2.74540 -0.96858 -3.08209 1.12515 2.94132 0.86152 -1.22210 -1.49845 2.70494 0.62131 0.97788 -1.10192 3.09763 0.93962 -1.18223 3.06996 3.05263 0.93077 -1.10022 -1.13950 3.02183 0.99084 -0.95418 -3.09014 1.15875 1.12799 -1.00797 -3.04227 -3.07189 1.07533 -0.95897 -0.96994 1.13800 -3.10020 1.14289 -3.03235 -0.98736 -3.08195 -0.97401 1.07098 0.97489 -1.13375 3.10580 3.09092 0.98229 -1.06134 -1.13286 3.04169 0.99806 3.11064 -0.00482 0.01499 -3.10048 -3.11053 -0.00244 -0.01462 3.09347 1.02334 3.11882 -1.06844 -1.06412 1.03136 3.12729 3.06445 -1.12325 0.97267 0.86861 -1.23180 2.95940 3.05431 0.95390 -1.13808 -1.06356 3.11922 1.02724 1.07775 -3.10042 -1.00785 -1.08439 1.02063 3.11319 3.03218 -1.14598 0.94658 -0.00264 -3.13852 3.11242 -0.02347 0.00189 3.13565 -3.10547 0.02829 -0.00929 -3.13870 3.12657 -0.00284 0.00967 3.13908 -3.12405 0.00536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.008285 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.701956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 2 3 6 12 5 6 13 7 8 9 22 23 10 24 25 11 26 27 11 28 29 30 31 14 15 16 17 18 19 32 20 33 34 35 36 37 38 39 40 41 42 21 43 21 44 45 1.6422 1.6387 2.1374 1.8952 1.2954 1.4649 1.5104 1.5236 1.5226 1.5562 1.1033 1.1073 1.557 1.1078 1.1047 1.5463 1.1073 1.1061 1.5463 1.1063 1.1083 1.1093 1.1068 1.4043 1.4043 1.542 1.5501 1.5572 1.4144 1.0941 1.4148 1.0951 1.1043 1.105 1.1031 1.1039 1.1051 1.1046 1.1039 1.1052 1.1035 1.4155 1.0951 1.4151 1.0951 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 2 2 2 3 3 6 5 4 1 1 1 4 4 7 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 1 1 14 5 5 5 16 16 17 12 12 19 12 12 20 13 13 13 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 3 6 12 6 12 12 6 13 4 7 8 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 17 18 17 18 18 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 21 44 44 20 45 45 121.0731 104.9583 106.3634 108.3494 107.6433 107.8441 113.6224 114.9069 98.5082 103.2094 104.7291 120.5368 111.6463 114.9091 109.396 110.0564 108.5751 110.0994 109.9276 108.7627 109.4167 109.1809 110.1459 108.9563 110.3335 108.7806 111.6777 108.9787 108.6367 109.8755 110.4459 107.1013 111.2353 108.8542 109.1144 110.8177 109.6195 107.0944 111.1535 109.369 110.028 109.301 109.9638 106.9264 118.3376 117.7389 123.8736 114.9862 105.2392 103.2532 111.4188 111.2872 110.2067 117.6274 120.4456 121.9093 117.6723 120.1353 122.1633 111.2698 109.2501 111.3488 108.7242 107.4539 108.7175 110.4429 111.0503 109.8187 108.4385 108.6396 108.3851 110.6676 109.2949 110.6652 109.4506 107.8564 108.8695 120.1633 119.6887 120.1472 120.1087 119.69 120.1997 120.5472 119.7152 119.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D126 2 2 2 3 3 3 12 12 12 2 2 3 3 6 6 6 5 5 5 4 4 4 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 15 15 1 1 14 14 5 5 5 17 17 17 18 18 18 5 5 5 16 16 16 18 18 18 5 5 5 16 16 16 17 17 17 12 12 32 32 12 12 33 33 14 14 43 43 15 15 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 5 6 6 6 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 7 8 4 7 8 4 7 8 14 15 14 15 14 15 13 1 7 8 16 17 18 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 19 32 19 32 20 33 20 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 176.6454 52.3943 -68.2051 45.9931 -78.258 161.1426 -70.2536 165.4953 44.8959 -161.0049 16.5266 -29.8681 147.6634 86.8391 -95.6294 173.8803 -103.303 7.583 147.0666 6.6174 129.6097 -114.7985 -168.881 70.0288 -48.913 82.7637 -38.3265 -157.2683 -55.4938 -176.584 64.4742 168.5217 49.3586 -70.0279 -85.8785 154.9583 35.5719 56.0277 -63.1354 177.4781 53.8309 -67.7423 175.8882 174.895 53.3218 -63.0477 -65.3039 173.123 56.7534 -54.6737 -177.0581 66.3853 64.6282 -57.7562 -174.3128 -176.0107 61.6049 -54.9518 -55.5715 65.2058 -177.6249 65.4817 -173.741 -56.5717 -176.5823 -55.8049 61.3644 55.8611 -64.9563 177.9517 177.1037 56.2863 -60.8057 -64.9014 174.2813 57.1893 178.2299 -0.2699 0.8615 -177.6383 -178.2264 -0.1479 -0.8434 177.2352 58.5755 178.6298 -61.2745 -61.0486 59.0057 179.1014 175.5129 -64.4328 55.6629 49.6999 -70.6409 169.4955 174.9495 54.6087 -65.2549 -60.9994 178.6598 58.7962 61.6969 -177.6963 -57.8106 -62.1862 58.4206 178.3062 173.6867 -65.7066 54.1791 -0.1498 -179.8236 178.3266 -1.3472 0.1131 179.6619 -177.9239 1.6249 -0.5343 -179.8369 179.138 -0.1645 0.5531 179.8555 -178.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:16,17,18,21,11,19,20,9,10,14,15,7,8,12,13,6,5,4,2,3,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,17.2,18.2,19.1,20.1/rA:45SO1O1N2N2CCCCCCC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s4;s6;s6;s7;s8;s9s10;s1;s5;s12;s12;s13;s13;s13;s14;s15;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458480 0.000000 1.451663 2.505818 0.000000 2.568256 3.792003 2.958495 0.000000 3.699966 4.871834 3.851211 1.240309 0.000000 1.825760 2.620741 2.662921 1.483073 2.362550 0.000000 2.714542 3.101611 3.098430 2.582643 2.905636 1.538127 0.000000 2.744381 3.006906 3.969946 2.473025 3.242272 1.541044 2.543442 0.000000 4.131776 4.434808 4.588190 3.294291 3.133831 2.562978 1.534678 2.964248 0.000000 4.145374 4.378871 5.200928 3.177046 3.406570 2.549574 2.957103 1.534646 2.520769 0.000000 4.585347 4.636281 5.427255 3.849791 3.864715 2.983733 2.537044 2.529392 1.533450 1.533972 0.000000 1.738402 2.583064 2.607786 3.005991 4.231195 2.867047 4.195528 3.243416 5.421099 4.717555 5.605689 0.000000 4.802889 6.118306 4.742288 2.364561 1.514384 3.757879 4.382265 4.551812 4.557689 4.676706 5.257607 4.970034 0.000000 2.721951 3.860600 3.017687 3.110229 4.168635 3.586646 4.934199 4.151972 6.096263 5.466744 6.428483 1.396702 4.476725 0.000000 2.716506 2.891227 3.813482 4.103345 5.324697 3.732357 5.049158 3.560066 6.165011 5.025879 6.034584 1.398364 6.104075 2.423808 0.000000 5.067853 6.398488 5.200882 2.832906 2.547016 4.276492 5.298164 4.766798 5.595470 5.056017 5.999545 4.691860 1.536462 3.955918 5.659647 0.000000 6.077169 7.280856 6.082792 3.547171 2.414157 4.738588 5.088105 5.319531 4.794614 4.993409 5.411084 6.355873 1.537915 5.955677 7.401775 2.521124 0.000000 5.039309 6.430224 4.523401 3.093346 2.454226 4.394464 4.809895 5.526975 5.235650 5.857404 6.233744 5.329623 1.537325 4.670105 6.629030 2.529669 2.532855 0.000000 4.022744 4.988319 4.384584 4.246074 5.213701 4.813504 6.241578 5.100774 7.312677 6.353326 7.489473 2.420383 5.271446 1.399590 2.799148 4.373310 6.687256 5.536988 0.000000 4.017584 4.279899 4.965055 5.019075 6.177221 4.921865 6.331427 4.630213 7.368755 5.976900 7.152659 2.420432 6.709482 2.799695 1.397456 5.960218 8.002939 7.266714 2.426304 0.000000 4.529892 5.153785 5.193173 5.074456 6.126040 5.367581 6.839607 5.298899 7.873083 6.575311 7.807233 2.791552 6.342986 2.421109 2.420593 5.387811 7.678277 6.790831 1.398303 1.400088 0.000000 2.963568 3.576291 2.793040 2.766481 2.907120 2.181313 1.110485 3.501743 2.172441 3.946904 3.492281 4.503590 4.209282 5.031144 5.557038 5.298217 4.964555 4.287934 6.398730 6.818835 7.175535 0.000000 2.777335 2.622855 3.259320 3.487870 3.983281 2.175164 1.112923 2.869611 2.166241 3.420117 2.841142 4.389730 5.456348 5.349554 5.056061 6.288521 6.198987 5.821060 6.653893 6.418399 7.107534 1.780118 0.000000 2.819796 2.509087 4.162448 3.403490 4.249899 2.172267 2.845407 1.113635 3.380821 2.170033 2.799607 3.435483 5.604564 4.601429 3.456636 5.820415 6.399879 6.472699 5.534289 4.624179 5.540325 3.865272 2.723276 0.000000 3.005731 3.419778 4.279862 2.611642 3.486701 2.192671 3.506887 1.108135 3.969444 2.172220 3.487050 2.860198 4.533824 3.637776 2.988548 4.381718 5.391663 5.594965 4.349841 3.822298 4.424402 4.344471 3.881922 1.783330 0.000000 4.570426 5.158154 4.876263 3.088792 2.523420 2.885014 2.175441 3.404108 1.109508 2.812975 2.175262 5.696403 3.773755 6.136308 6.563780 4.939665 3.792019 4.505711 7.305830 7.667500 7.992787 2.466742 3.082896 4.086576 4.232077 0.000000 4.869943 5.011531 5.165176 4.284858 4.052754 3.508112 2.169714 3.961309 1.106097 3.483875 2.178039 6.313782 5.406156 7.024503 7.059740 6.565607 5.525785 5.914093 8.290756 8.319144 8.866034 2.513798 2.451099 4.193784 5.011265 1.771090 0.000000 4.908192 4.951199 6.096268 4.132237 4.408703 3.502750 3.969847 2.172564 3.484496 1.105791 2.179311 5.272034 5.568008 6.081387 5.307474 5.755971 5.803109 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3.525736 5.294461 6.759489 6.338843 5.215414 6.140168 5.607521 4.128672 4.783833 6.426674 5.543080 4.046046 6.697540 6.267637 4.030800 6.888103 0.000000 5.906890 7.516420 5.383603 3.811817 3.505995 5.275224 6.198372 6.028282 6.642523 6.475821 7.277715 5.946382 2.173145 5.111528 7.192174 1.105032 2.780853 2.827762 5.778865 7.667662 7.043007 5.936533 7.157202 7.015827 5.643377 5.934864 7.515749 7.256691 5.730349 8.155201 7.780889 4.251996 7.933002 1.795521 0.000000 4.310278 5.939738 3.954728 2.670765 2.870968 4.027677 5.184560 4.732803 5.920952 5.524868 6.446684 4.163003 2.198447 3.334345 5.419177 1.103094 3.521535 2.788155 4.121009 5.923637 5.373570 5.063917 5.994723 5.607515 4.261108 5.478307 6.870728 6.277297 5.016795 7.166238 7.145966 2.516670 6.189161 1.779579 1.794504 0.000000 6.011181 7.203559 5.507573 3.788343 2.585530 4.713404 4.631887 5.842052 4.578525 5.785051 5.736850 7.094316 2.194674 6.963343 8.301733 3.511782 1.103860 2.803208 8.124290 9.288621 9.205512 4.051181 5.689160 6.752694 6.153640 3.649032 5.011720 6.813857 5.134340 6.661535 6.016528 6.186079 8.604313 3.812849 3.810807 4.365559 0.000000 6.192939 7.490031 6.009120 3.521040 2.772287 4.645350 4.992854 5.393332 4.753046 5.160029 5.487863 6.882845 2.203354 6.639897 7.995277 2.776779 1.105140 3.519606 7.604510 8.804164 8.624699 4.777814 6.098582 6.444642 5.474782 3.744805 5.448947 6.042064 4.265709 6.529724 5.664094 5.974096 8.393196 2.598491 3.080591 3.806514 1.792074 0.000000 6.746649 8.161924 6.124133 4.387271 3.401711 5.649202 5.966382 6.649881 6.034616 6.697644 6.992180 7.440705 2.187258 6.973283 8.709752 2.842651 1.104631 2.775912 7.934917 9.485957 9.136676 5.466506 7.035900 7.652937 6.673854 5.093534 6.629428 7.634491 5.892075 7.965870 7.277181 6.095601 9.211586 3.245077 2.618895 3.840872 1.793925 1.792098 0.000000 4.005397 5.481382 2.786433 3.221464 2.654488 4.210408 4.733471 5.517703 5.764306 6.414320 6.804317 4.731556 2.203791 4.258874 6.129946 2.833621 3.511532 1.103872 5.435803 6.988119 6.693165 4.096942 5.443863 6.181866 5.507987 5.419798 6.411216 7.389716 6.129743 7.396082 7.595403 3.249847 6.676172 3.824182 3.238877 2.614674 3.784684 4.373025 3.814959 0.000000 5.697854 7.187205 4.576467 4.251231 3.385378 5.470200 5.908976 6.715222 6.609158 7.326804 7.696023 6.332887 2.187137 5.697668 7.726403 2.782814 2.827781 1.105192 6.705131 8.483952 8.036723 5.219772 6.780776 7.535481 6.666976 5.991367 7.214745 8.311665 6.802744 8.455279 8.305479 4.645293 8.321664 3.817761 2.600443 3.090783 3.220834 3.825687 2.604031 1.803464 0.000000 4.942352 6.208047 3.832590 3.735241 2.620567 4.609199 4.634287 6.039061 5.362167 6.600907 6.649983 6.078280 2.203460 5.838035 7.424431 3.518277 2.753996 1.103471 7.082364 8.428272 8.277146 3.761797 5.457201 6.748955 6.280091 4.849902 5.791554 7.670645 6.242457 7.323492 7.283899 4.904984 7.801528 4.373475 3.819063 3.815399 2.554074 3.789208 3.056326 1.784151 1.796644 0.000000 5.019847 6.203986 5.143707 5.375039 6.237979 5.948925 7.360232 5.985980 8.419429 7.253891 8.477320 3.409072 6.147475 2.175747 3.939351 5.125177 7.566867 6.325527 1.095092 3.449332 2.181754 7.553476 7.663933 6.318509 5.113432 8.422255 9.407994 7.567571 7.188373 8.793707 9.360285 2.535259 5.033385 5.315376 5.546131 4.075048 8.327325 7.742926 7.903215 5.553068 6.610020 7.256659 0.000000 5.011601 5.031751 6.163368 6.499433 7.713626 6.053732 7.215608 5.345375 8.182363 6.608014 7.690291 3.409805 8.429369 3.940488 2.176103 7.859746 9.773555 8.854060 3.449726 1.095073 2.181919 7.862777 6.960515 4.915568 4.709005 8.688427 9.028373 6.462972 7.141728 7.475546 8.605301 5.033832 2.540361 7.715945 8.702917 6.976624 10.259042 9.737598 10.503029 8.060981 9.567201 9.466622 4.352861 0.000000 5.767112 6.412735 6.445824 6.664563 7.780360 6.770400 8.161440 6.313324 9.157416 7.568435 8.851216 3.872441 8.049142 3.442761 3.442458 7.118050 9.435409 8.401612 2.177473 2.177294 1.095536 8.621721 8.202280 6.299193 5.406432 9.392733 10.127116 7.559517 7.762963 8.923041 9.731415 4.362541 4.365657 7.054784 7.711558 6.137865 10.127421 9.449478 9.940662 7.607780 8.859291 9.230606 2.508579 2.509330 0.000000 0.3451050 0.2286319 0.1779977 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79118 LenC2= 14302 LenP2D= 44208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.05D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1279.87384967989 -1279.71231534215 0.161534337740 -1280.32186380337 -0.609548461212 -1280.38219345294 -0.060329649576 -1280.58227674869 -0.200083295748 -1280.59265231763 -0.010375568939 -1280.59822892787 -0.005576610241 -1280.59879671101 -0.000567783142 -1280.59882803164 -0.000031320631 -1280.59883309785 -0.000005066208 -1280.59880107318 0.000032024668 -1280.59880388360 -0.000002810423 -1280.59880280534 0.000001078260 -1280.59880413800 -0.000001332652 -1280.59880415678 -0.000000018783 -1280.59880415880 -0.000000002019 -1280.59880415885 -0.000000000056 -1280.59880415892 -0.000000000061 -1280.59880415886 0.000000000050 -1280.59880416 19 1.276983117716e+03 -7.051589221260e+03 2.468310733912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. 5.91860061e-01 9.75914140e-01 2.11366528e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 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 1 1 1 0.023603497 0.028152266 0.103365919 -0.053889404 -0.170260308 -0.022958027 0.018508570 0.111907008 -0.148408629 -0.048048309 0.000777956 0.009735452 0.050351925 0.000558427 -0.009390239 0.048052566 -0.004408779 0.021553573 0.001741935 0.000927181 -0.013669021 -0.007663400 -0.002343258 0.008129544 0.010095213 0.002828041 0.000381242 0.002948267 0.000566021 0.004400135 0.006214647 -0.003533406 0.002136932 -0.033870126 0.024671833 0.038282186 -0.000463345 0.004497842 0.008471981 0.008585631 0.012254782 -0.008280353 0.002018888 -0.018004458 -0.001149577 -0.007388039 -0.001851518 -0.000071216 0.003247761 -0.001605895 -0.002470082 -0.001048982 -0.002071289 -0.007810215 0.000448113 0.006478608 -0.002003536 -0.005548050 -0.002474593 0.003992843 -0.007517295 0.003326672 0.008413292 -0.002099310 -0.000249134 0.002555840 -0.001454932 0.002908024 0.002422521 0.001368305 0.003947853 -0.002261841 -0.000227490 0.001351571 -0.001804073 -0.003110235 -0.002097262 0.000292072 -0.001468319 -0.001357380 -0.001614054 -0.001958245 -0.000163130 0.000312396 0.000886429 0.000260348 -0.000831930 -0.002138245 -0.001053344 -0.000409762 0.000979644 0.000247608 0.000458766 -0.000263410 -0.002010140 -0.000619022 0.001410657 0.000561283 -0.001566777 0.001839757 -0.004155115 0.005005552 0.003416283 0.006248610 -0.000159110 -0.003528443 -0.001304153 -0.002265507 0.001392341 -0.001820981 -0.004364625 -0.001177854 -0.003265385 0.005359990 -0.000024754 0.006991720 0.001301671 -0.005495075 -0.001700746 -0.000083868 0.002004751 0.005596937 0.003692450 0.004004594 -0.002565966 -0.002567331 0.000074457 0.004497923 0.000039789 -0.002476713 -0.002824770 0.001996690 -0.002334258 0.001562498 0.002457959 0.170260308 0.026174650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.68175019045 -1280.68178344599 -0.000033255537 -1280.68178206216 0.000001383824 -1280.68178391885 -0.000001856682 -1280.68178432548 -0.000000406637 -1280.68178440422 -0.000000078733 -1280.68178441267 -0.000000008455 -1280.68178441287 -0.000000000195 -1280.68178441296 -0.000000000090 -1280.68178441300 -0.000000000041 -1280.68178441 10 1.275113326086e+03 -6.910013318641e+03 2.399224437062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.262672 -18.752788 -18.752758 -14.048105 -14.046882 -9.978392 -9.956245 -9.943993 -9.934033 -9.933186 -9.930532 -9.930387 -9.930075 -9.910831 -9.905466 -9.898976 -9.898655 -9.897638 -9.889944 -9.884622 -9.883691 -7.855565 -5.875955 -5.873908 -5.871374 -0.954958 -0.943211 -0.861138 -0.803800 -0.786510 -0.745912 -0.713172 -0.700756 -0.694468 -0.682072 -0.625215 -0.624434 -0.621534 -0.615232 -0.571230 -0.563671 -0.552783 -0.533283 -0.507904 -0.488044 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22730 0.97872 1.00447 1.13730 0.63348 1.79856 1.79519 1.79681 0.21012 0.20831 0.20961 0.70707 0.68805 0.69159 0.57253 0.27149 0.46524 1.13285 0.85893 0.97729 1.01836 1.19719 0.90250 1.15969 0.48757 0.34420 0.47296 1.13286 0.85892 0.97770 1.02085 1.21738 0.92925 1.10967 0.49993 0.35579 0.44116 1.16000 0.82996 0.90080 0.86938 0.92127 0.93459 0.97848 0.10358 0.09665 0.22188 1.16012 0.82988 0.91270 0.89745 0.89605 0.94855 0.94181 0.12807 0.10875 0.23292 1.17468 0.81363 0.74356 0.64502 0.74925 0.83874 0.86051 0.16134 0.03849 0.08730 1.17422 0.81416 0.72099 0.64952 0.86781 0.92351 0.89407 0.05069 0.17306 0.14667 1.17425 0.81417 0.72143 0.65526 0.89581 0.90337 0.87889 0.13942 0.13270 0.10447 1.17430 0.81423 0.72279 0.63739 0.87068 0.89416 0.88701 0.14030 0.15102 0.12056 1.17431 0.81422 0.72306 0.63819 0.86097 0.90162 0.88733 0.09189 0.16739 0.14603 1.17430 0.81428 0.72290 0.62653 0.90003 0.88503 0.87085 0.15665 0.14728 0.09718 1.17447 0.81389 0.75099 0.56870 0.81381 0.93522 0.81466 0.08285 -0.03539 0.10040 1.17448 0.81395 0.74609 0.46028 0.87840 0.77002 0.87869 0.02795 0.02854 0.03595 1.17440 0.81402 0.75811 0.53413 0.87175 0.91838 0.81934 0.13661 0.09041 0.12260 1.17439 0.81406 0.75628 0.54049 0.84535 0.94492 0.82197 0.04089 0.18937 0.13288 1.17424 0.81424 0.72606 0.69411 0.91178 0.91280 0.88608 0.19479 0.21451 0.17397 1.17426 0.81429 0.72730 0.68955 0.85354 0.92352 0.92749 0.12789 0.22609 0.23021 1.17426 0.81428 0.72736 0.69643 0.93861 0.89430 0.87035 0.24132 0.18221 0.13828 1.17442 0.81415 0.75766 0.52414 0.84886 0.93476 0.81792 0.05500 0.13389 0.14963 1.17442 0.81415 0.75720 0.52700 0.86293 0.92134 0.81692 0.14480 0.05429 0.14496 1.17444 0.81416 0.75901 0.53076 0.86763 0.90378 0.82495 0.16139 -0.01330 0.19780 0.50725 0.23608 0.50594 0.23990 0.50836 0.26203 0.51044 0.25049 0.51266 0.26642 0.51399 0.27409 0.51392 0.27421 0.51273 0.27660 0.51275 0.28889 0.51428 0.27544 0.50809 0.22270 0.50650 0.20151 0.50912 0.26981 0.50991 0.28197 0.51086 0.26254 0.50892 0.25782 0.51076 0.27193 0.50930 0.27993 0.50720 0.23886 0.50894 0.28967 0.50914 0.26195 0.51426 0.24591 0.51423 0.24593 0.51467 0.24937 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 S O O N N 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 H H H 0.863098 -0.551557 -0.543512 -0.016572 -0.056309 -0.112508 -0.414699 -0.419771 -0.412422 -0.405008 -0.395025 -0.019586 0.185650 -0.239747 -0.260604 -0.702566 -0.694119 -0.677401 -0.210435 -0.218012 -0.220627 0.256672 0.254162 0.229614 0.239070 0.220922 0.211925 0.211867 0.210664 0.198352 0.210278 0.269208 0.291991 0.221071 0.208123 0.226596 0.233265 0.217308 0.210769 0.253939 0.201395 0.228907 0.239834 0.239844 0.235957 0.00000 3.12124722e-01 2.08882937e-01 2.26009582e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7933 0.5309 5.7446 5.8234 -119.1589 -124.5517 -145.3671 -1.1949 -12.1008 -1.7844 10.5336 5.1409 -15.6745 -1.1949 -12.1008 -1.7844 -50.4650 19.4905 13.8773 10.0525 0.6857 41.8392 6.3403 2.0453 16.3417 2.0097 -4662.1511 -2957.7920 -1349.2572 -86.1260 -0.4378 -105.6732 -25.4673 164.8185 -20.7967 -1228.5760 -968.6760 -749.0642 4.9618 21.3838 -75.8025 0 -1280.6817844 6.536E-9 2.457E-5 7.8315096,3.8221182,-11.6536277,-0.8883921,-8.9966294,-1.3266301 C01 [X(C16H24N2O2S1)] 0.3121247 0.2088829 2.2600958 @ 0.000078264 0.000051176 0.000016099 -0.000006731 -0.000069490 -0.000018436 -0.000013022 -0.000004338 0.000004646 0.000074374 0.000081991 0.000038103 -0.000022125 -0.000059888 0.000035220 -0.000112870 -0.000027238 -0.000047001 0.000039515 -0.000001308 -0.000055454 0.000021209 -0.000003222 0.000017332 0.000013255 -0.000012224 0.000029306 0.000003948 0.000012100 0.000007275 0.000003854 0.000006363 0.000003864 0.000002228 0.000003379 -0.000031964 -0.000068513 0.000046569 -0.000060618 0.000004928 -0.000003957 0.000003676 -0.000037621 -0.000001978 0.000001996 0.000025811 -0.000014005 0.000021291 0.000039624 -0.000026454 0.000015648 0.000037211 -0.000000033 0.000047740 -0.000006276 -0.000001006 -0.000011168 0.000008886 -0.000004756 -0.000024851 -0.000007745 0.000005996 -0.000003571 -0.000005742 -0.000005307 0.000012867 -0.000000777 0.000004875 0.000017178 0.000004030 0.000005184 -0.000002249 -0.000006315 0.000005997 -0.000003181 0.000005200 -0.000004324 0.000014862 0.000005425 0.000004072 0.000006827 -0.000005635 -0.000002317 0.000004197 -0.000007518 -0.000002006 0.000003600 0.000001840 0.000001473 0.000007209 0.000000869 0.000001604 0.000013479 -0.000000736 0.000005356 -0.000001837 0.000012845 -0.000003411 -0.000010983 -0.000011483 0.000006079 0.000001808 -0.000008235 0.000007752 -0.000002783 -0.000018261 -0.000005499 -0.000010655 -0.000002908 0.000003587 0.000003277 -0.000010606 0.000000206 0.000008115 -0.000011106 0.000009422 0.000006266 0.000003801 -0.000004663 -0.000008461 -0.000001447 0.000003981 -0.000002999 -0.000006586 -0.000006451 -0.000002107 -0.000002514 0.000002424 -0.000013578 -0.000004397 -0.000003730 -0.000013192 -0.000007946 -0.000001981 -0.000016795 284.24839999999983 AuxInfo=1/0/N:16,17,18,21,11,19,20,9,10,14,15,7,8,12,13,6,5,4,2,3,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,17.2,18.2,19.1,20.1/rA:45SO1O1N2N2CCCCCCC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s4;s6;s6;s7;s8;s9s10;s1;s5;s12;s12;s13;s13;s13;s14;s15;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000299437 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:16,17,18,21,11,19,20,9,10,14,15,7,8,12,13,6,5,4,2,3,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,17.2,18.2,19.1,20.1/rA:45SO1O1N2N2CCCCCCC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s4;s6;s6;s7;s8;s9s10;s1;s5;s12;s12;s13;s13;s13;s14;s15;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17583.inp" -scrdir="/scratch/" chk=000299437-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 000299437 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 32 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000080 0.088541 0.025792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.879472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.9937287898 266 612 266 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:16,17,18,21,11,19,20,9,10,14,15,7,8,12,13,6,5,4,2,3,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,17.2,18.2,19.1,20.1/rA:45SO1O1N2N2CCCCCCC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s4;s6;s6;s7;s8;s9s10;s1;s5;s12;s12;s13;s13;s13;s14;s15;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642213 0.000000 1.638701 2.856593 0.000000 2.764244 4.113747 3.102307 0.000000 3.510402 4.814836 3.325300 1.295430 0.000000 2.137445 3.012902 3.075606 1.464880 2.311886 0.000000 2.894573 3.210984 3.562223 2.595275 2.765901 1.523647 0.000000 2.922635 3.412334 4.262248 2.471761 3.565270 1.522580 2.567863 0.000000 4.344419 4.587610 5.050288 3.321841 3.353266 2.513552 1.556157 2.992759 0.000000 4.365141 4.735873 5.562513 3.222108 4.028126 2.513691 2.998462 1.556990 2.551087 0.000000 4.796501 4.867091 5.872536 3.883132 4.323532 2.937218 2.567197 2.561136 1.546333 1.546327 0.000000 1.895212 2.835906 2.856533 3.493018 4.542225 3.262381 4.476473 3.361868 5.714194 4.897354 5.793876 0.000000 4.587038 6.060943 4.056849 2.368009 1.510396 3.698267 4.273618 4.800443 4.752436 5.220435 5.669042 5.277781 0.000000 2.844391 4.103779 3.158005 3.653611 4.585818 3.967078 5.294321 4.207464 6.479099 5.630297 6.656965 1.404317 4.913245 0.000000 2.835770 3.056428 4.066799 4.576164 5.722128 4.055277 5.178983 3.682096 6.302800 5.156153 6.087233 1.404344 6.562732 2.478443 0.000000 4.909417 6.495894 4.558997 2.720488 2.574252 4.183048 5.169909 4.931111 5.659512 5.434984 6.253572 5.024424 1.542035 4.351152 6.256098 0.000000 5.895096 7.241985 5.437191 3.453450 2.432057 4.632172 4.903275 5.637842 4.935733 5.652848 5.897845 6.703428 1.550098 6.405993 7.925324 2.554695 0.000000 4.711502 6.160328 3.659258 3.315729 2.405094 4.435432 4.819749 5.749515 5.592515 6.399523 6.705040 5.534451 1.557174 5.094050 6.913660 2.558545 2.548542 0.000000 4.158321 5.221027 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3.397881 2.184493 2.831288 3.352172 5.737253 4.475468 3.323544 5.914555 6.630266 6.529735 5.360539 4.453388 5.346498 3.847664 2.674467 0.000000 3.141593 3.885303 4.428228 2.569533 3.826066 2.167271 3.510632 1.104655 3.983158 2.199951 3.519040 2.948139 4.802111 3.576335 3.242814 4.583683 5.754153 5.801005 4.316777 4.047980 4.513408 4.321480 3.843646 1.798721 0.000000 4.785356 5.337381 5.268290 3.106657 2.866662 2.808801 2.183723 3.416096 1.107340 2.841171 2.186698 6.061166 4.076846 6.610899 6.803149 5.033391 4.006724 5.058539 7.801772 7.964717 8.402875 2.478487 3.099277 4.087986 4.223283 0.000000 5.051871 5.060935 5.649537 4.307637 4.155643 3.464676 2.178336 3.988529 1.106084 3.513056 2.193060 6.578083 5.519087 7.405845 7.130904 6.576839 5.562605 6.201632 8.650686 8.419142 9.095960 2.534973 2.493245 4.210862 5.025886 1.780439 0.000000 5.086355 5.296393 6.421796 4.174452 5.075439 3.467073 4.000474 2.182068 3.516458 1.106305 2.197952 5.337355 6.195581 6.106165 5.333116 6.239316 6.621800 7.413405 6.786699 6.107225 6.781245 5.029128 4.244437 2.489195 2.533778 3.855636 4.362803 0.000000 4.797703 5.465922 5.776358 2.984204 3.657260 2.799953 3.407960 2.186936 2.832909 1.108307 2.184117 5.250834 4.629908 5.730210 5.695270 4.758115 4.893488 5.970000 6.566451 6.537006 6.925518 4.200966 4.095178 3.094383 2.496206 2.673983 3.848262 1.781315 0.000000 4.846280 4.542683 6.066496 4.555554 5.085581 3.350166 2.848246 2.837447 2.181627 2.180741 1.109304 5.861639 6.510561 6.903825 5.952988 7.096610 6.863793 7.417874 7.905136 7.097676 7.985257 3.862386 2.693254 2.656936 3.851608 3.097363 2.498604 2.506393 3.095618 0.000000 5.880597 5.966754 6.898146 4.695974 5.008112 3.941758 3.525400 3.520913 2.188247 2.187416 1.106792 6.829476 6.235920 7.629193 7.103693 6.820261 6.213953 7.369813 8.606211 8.148626 8.834619 4.357755 3.866992 3.839502 4.360554 2.504239 2.542980 2.544087 2.503664 1.780578 0.000000 2.948801 4.440033 2.736289 3.293765 3.980251 3.920686 5.167090 4.493645 6.359921 5.826397 6.758024 2.174009 4.084497 1.094112 3.458691 3.565665 5.614698 4.105928 2.198496 3.938921 3.456046 5.171019 5.555844 4.931898 3.970412 6.352020 7.264541 6.454013 5.782156 7.126289 7.702109 0.000000 2.928764 2.556339 4.351977 4.913531 6.028484 4.074136 4.955090 3.597220 6.040216 5.000860 5.740713 2.171540 7.058992 3.457266 1.095094 6.936637 8.346169 7.422694 3.938448 2.202325 3.457939 5.607309 4.534238 2.930529 3.435118 6.697361 6.763354 5.118449 5.723848 5.419134 6.765606 4.341226 0.000000 5.168962 6.674303 5.151278 2.722725 2.850207 4.108946 5.180675 4.554696 5.440829 4.843306 5.800296 5.161816 2.198332 4.599975 6.241522 1.104254 2.827922 3.525737 5.294461 6.759488 6.338842 5.215414 6.140168 5.607521 4.128672 4.783833 6.426674 5.543080 4.046046 6.697540 6.267637 4.030801 6.888103 0.000000 5.906890 7.516420 5.383603 3.811816 3.505995 5.275224 6.198372 6.028282 6.642523 6.475822 7.277715 5.946381 2.173145 5.111528 7.192174 1.105032 2.780852 2.827762 5.778865 7.667662 7.043007 5.936532 7.157202 7.015827 5.643377 5.934864 7.515749 7.256691 5.730349 8.155201 7.780889 4.251996 7.933002 1.795521 0.000000 4.310278 5.939738 3.954728 2.670765 2.870967 4.027677 5.184561 4.732804 5.920952 5.524869 6.446684 4.163004 2.198447 3.334345 5.419177 1.103093 3.521534 2.788155 4.121009 5.923637 5.373570 5.063917 5.994723 5.607515 4.261109 5.478307 6.870728 6.277298 5.016795 7.166239 7.145966 2.516670 6.189162 1.779579 1.794503 0.000000 6.011181 7.203559 5.507573 3.788343 2.585530 4.713404 4.631887 5.842052 4.578525 5.785052 5.736850 7.094315 2.194673 6.963342 8.301732 3.511781 1.103860 2.803208 8.124289 9.288620 9.205512 4.051181 5.689160 6.752694 6.153640 3.649032 5.011721 6.813857 5.134340 6.661534 6.016528 6.186079 8.604312 3.812848 3.810807 4.365558 0.000000 6.192939 7.490031 6.009121 3.521040 2.772288 4.645350 4.992855 5.393332 4.753046 5.160030 5.487863 6.882845 2.203355 6.639897 7.995277 2.776780 1.105140 3.519607 7.604510 8.804163 8.624698 4.777814 6.098582 6.444642 5.474782 3.744805 5.448947 6.042064 4.265709 6.529723 5.664094 5.974096 8.393196 2.598491 3.080591 3.806514 1.792074 0.000000 6.746649 8.161924 6.124133 4.387271 3.401711 5.649202 5.966382 6.649881 6.034616 6.697644 6.992180 7.440705 2.187257 6.973282 8.709751 2.842651 1.104631 2.775912 7.934916 9.485956 9.136676 5.466506 7.035900 7.652937 6.673854 5.093534 6.629428 7.634490 5.892075 7.965870 7.277181 6.095600 9.211586 3.245077 2.618894 3.840871 1.793925 1.792098 0.000000 4.005397 5.481382 2.786433 3.221464 2.654488 4.210409 4.733472 5.517703 5.764306 6.414320 6.804317 4.731556 2.203791 4.258874 6.129946 2.833621 3.511533 1.103872 5.435803 6.988119 6.693165 4.096942 5.443863 6.181866 5.507988 5.419798 6.411217 7.389716 6.129744 7.396082 7.595403 3.249846 6.676172 3.824183 3.238877 2.614673 3.784684 4.373025 3.814959 0.000000 5.697854 7.187205 4.576467 4.251231 3.385378 5.470200 5.908976 6.715222 6.609157 7.326805 7.696024 6.332887 2.187136 5.697668 7.726403 2.782814 2.827781 1.105192 6.705130 8.483952 8.036723 5.219772 6.780776 7.535481 6.666976 5.991367 7.214746 8.311665 6.802744 8.455279 8.305479 4.645293 8.321664 3.817761 2.600442 3.090782 3.220833 3.825687 2.604031 1.803464 0.000000 4.942352 6.208047 3.832590 3.735241 2.620567 4.609199 4.634288 6.039061 5.362167 6.600908 6.649983 6.078280 2.203459 5.838034 7.424431 3.518277 2.753997 1.103470 7.082364 8.428272 8.277145 3.761797 5.457201 6.748955 6.280091 4.849902 5.791554 7.670645 6.242457 7.323492 7.283899 4.904984 7.801528 4.373475 3.819063 3.815398 2.554074 3.789208 3.056327 1.784151 1.796645 0.000000 5.019847 6.203986 5.143707 5.375038 6.237979 5.948925 7.360232 5.985981 8.419429 7.253892 8.477320 3.409072 6.147475 2.175747 3.939351 5.125177 7.566866 6.325527 1.095092 3.449331 2.181754 7.553475 7.663933 6.318510 5.113432 8.422255 9.407994 7.567571 7.188373 8.793707 9.360285 2.535259 5.033386 5.315376 5.546130 4.075048 8.327325 7.742925 7.903214 5.553068 6.610019 7.256659 0.000000 5.011601 5.031750 6.163368 6.499433 7.713626 6.053731 7.215608 5.345375 8.182363 6.608014 7.690291 3.409805 8.429369 3.940488 2.176103 7.859746 9.773555 8.854060 3.449727 1.095073 2.181920 7.862777 6.960515 4.915568 4.709005 8.688428 9.028373 6.462972 7.141728 7.475547 8.605300 5.033832 2.540361 7.715946 8.702917 6.976624 10.259041 9.737598 10.503029 8.060981 9.567201 9.466622 4.352861 0.000000 5.767112 6.412734 6.445824 6.664562 7.780360 6.770400 8.161440 6.313324 9.157416 7.568434 8.851216 3.872441 8.049142 3.442760 3.442457 7.118050 9.435409 8.401612 2.177473 2.177293 1.095535 8.621720 8.202279 6.299192 5.406431 9.392733 10.127115 7.559517 7.762962 8.923041 9.731414 4.362541 4.365657 7.054784 7.711558 6.137865 10.127420 9.449477 9.940662 7.607779 8.859290 9.230605 2.508579 2.509330 0.000000 C16H24N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:16,17,18,21,11,19,20,9,10,14,15,7,8,12,13,6,5,4,2,3,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,17.2,18.2,19.1,20.1/rA:45SO1O1N2N2CCCCCCC3CC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s4;s6;s6;s7;s8;s9s10;s1;s5;s12;s12;s13;s13;s13;s14;s15;s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451049 0.2286319 0.1779977 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79118 LenC2= 14302 LenP2D= 44208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.05D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 258 258 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1279.91929361199 -1280.01929161196 -0.099997999964 -1277.71733877242 2.301952839534 -1280.19722740669 -2.479888634272 -1280.53543214220 -0.338204735506 -1280.63388311704 -0.098450974842 -1280.65870963656 -0.024826519515 -1280.67440105649 -0.015691419937 -1280.68101486269 -0.006613806194 -1280.68156166019 -0.000546797501 -1280.68174842555 -0.000186765359 -1280.68181387748 -0.000065451929 -1280.68181719056 -0.000003313080 -1280.68166109089 0.000156099668 -1280.68166398392 -0.000002893032 -1280.68166178656 0.000002197358 -1280.68166434262 -0.000002556053 -1280.68166451531 -0.000000172695 -1280.68166452161 -0.000000006299 -1280.68166452326 -0.000000001655 -1280.68166452337 -0.000000000104 -1280.68166452338 -0.000000000012 -1280.68166452 22 1.275113827425e+03 -6.910013617830e+03 2.399224397092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652464 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= 810000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 6.19D+02 1.66D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.74D+02 4.24D+00. 135 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.50D-01 1.21D-01. 135 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.39D-04 9.93D-04. 79 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.30D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.76D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.31D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.803 -7.448 234.883 12.370 6.760 173.739 501.040 -66.775 482.531 4.147 18.386 357.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7604.600S 2018-04-20T01:28:48.000+02:00 -88.26267 -18.75279 -18.75275 -14.04810 -14.04690 -9.97838 -9.95624 -9.94400 -9.93402 -9.93318 -9.93053 -9.93038 -9.93007 -9.91082 -9.90546 -9.89896 -9.89864 -9.89763 -9.88995 -9.88463 -9.88370 -7.85556 -5.87595 -5.87391 -5.87137 -0.95496 -0.94321 -0.86114 -0.80380 -0.78650 -0.74591 -0.71317 -0.70075 -0.69447 -0.68208 -0.62522 -0.62443 -0.62153 -0.61524 -0.57123 -0.56367 -0.55278 -0.53328 -0.50791 -0.48804 -0.45975 -0.44842 -0.43403 -0.42883 -0.42148 -0.41800 -0.40974 -0.40767 -0.40041 -0.39737 -0.39110 -0.38005 -0.37370 -0.37008 -0.35876 -0.35605 -0.35072 -0.34449 -0.34173 -0.33700 -0.32812 -0.32666 -0.32146 -0.31890 -0.31751 -0.30173 -0.29526 -0.29146 -0.28977 -0.28136 -0.27623 -0.25337 -0.25013 -0.23659 -0.22868 -0.22566 -0.21517 -0.18438 -0.11743 -0.07466 -0.06070 -0.05356 -0.01257 0.00184 0.02438 0.07065 0.07826 0.08823 0.09436 0.10149 0.10682 0.10738 0.10992 0.11154 0.11917 0.12019 0.12231 0.12813 0.12965 0.13267 0.14323 0.14492 0.15020 0.15647 0.16391 0.16635 0.16740 0.17268 0.17832 0.18302 0.19203 0.19230 0.19864 0.20371 0.20757 0.20842 0.20991 0.21626 0.21814 0.22310 0.22833 0.23899 0.24491 0.25478 0.25807 0.26042 0.26875 0.27255 0.27994 0.28340 0.28702 0.29029 0.29717 0.30046 0.31597 0.32071 0.32356 0.32650 0.33636 0.34180 0.34471 0.35081 0.35409 0.36444 0.37011 0.37583 0.37817 0.38333 0.39121 0.39287 0.39846 0.40516 0.41404 0.42041 0.42626 0.43187 0.44002 0.44600 0.45409 0.46020 0.46874 0.47707 0.48719 0.49212 0.49690 0.51105 0.52053 0.53350 0.57223 0.57699 0.58728 0.60188 0.61016 0.62908 0.63154 0.64941 0.65788 0.66277 0.68220 0.69019 0.70065 0.71312 0.72918 0.75962 0.77221 0.79094 0.79713 0.81574 0.82992 0.84206 0.85175 0.85579 0.88210 0.89941 0.90245 0.93100 0.94253 0.94709 0.96179 0.96542 0.98005 0.98576 1.00002 1.00970 1.01728 1.03477 1.04409 1.06644 1.08695 1.09602 1.09867 1.10399 1.12051 1.13856 1.14553 1.14798 1.15716 1.17616 1.18701 1.20607 1.21677 1.22659 1.24324 1.25366 1.25975 1.28767 1.30600 1.32452 1.35987 1.37603 1.40147 1.46065 1.47667 1.48308 1.53784 1.56180 5.12496 5.19489 5.23391 7.43802 22.27148 22.45920 22.50574 22.51644 22.53425 22.58720 22.60426 22.61829 22.63435 22.64602 22.65194 22.65245 22.66753 22.67261 22.68416 22.75715 31.43528 31.55006 41.43944 41.45801 191.68415 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 S O O N N 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 H H H 0.863179 -0.551577 -0.543563 -0.016752 -0.056291 -0.111930 -0.414738 -0.420119 -0.412500 -0.404767 -0.395090 -0.019714 0.185733 -0.239644 -0.260597 -0.702456 -0.694359 -0.677497 -0.210468 -0.217946 -0.220649 0.256680 0.254071 0.229621 0.239106 0.220951 0.211943 0.211834 0.210597 0.198339 0.210265 0.269175 0.292032 0.221048 0.208115 0.226554 0.233332 0.217338 0.210834 0.253935 0.201422 0.228943 0.239838 0.239814 0.235958 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 S O O N N C C C C C C C C C C C C C C C C 0.863179 -0.551577 -0.543563 -0.016752 -0.056291 -0.111930 0.096014 0.048608 0.020394 0.017664 0.013514 -0.019714 0.185733 0.029531 0.031435 -0.046739 -0.032855 0.006803 0.029370 0.021868 0.015309 0.00000 9.41382916e-02 -2.72812578e-01 -2.27296898e+00 2.75803093e+02 -7.44847270e+00 2.34883297e+02 1.23697219e+01 6.76012341e+00 1.73739482e+02 -10.9639 -7.3118 -0.0015 -0.0014 -0.0004 7.4503 12.9921 28.3718 39.7510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9757 28.3145 39.6512 45.1804 52.2808 78.5836 91.8277 103.8363 134.0461 142.7782 161.2529 165.1818 188.3230 192.7270 216.7293 227.4375 234.3135 240.2502 247.9810 280.5236 308.8765 320.1302 333.5675 345.6179 372.4535 378.8459 403.4824 412.7829 416.3141 443.6554 457.6556 495.1681 504.8585 533.3312 541.1254 603.5725 656.1880 667.4425 691.1873 731.3195 759.1543 779.3074 787.1588 792.4662 832.3712 848.4164 849.9426 875.1613 906.1253 914.3677 919.9371 922.9042 926.8367 932.0707 951.5671 953.3639 978.5187 981.6008 1001.0893 1003.4586 1008.1200 1012.7858 1032.4502 1040.3282 1047.4182 1074.0697 1088.7175 1096.7499 1129.6473 1154.0772 1172.1966 1174.9884 1195.3646 1216.9489 1235.7942 1241.5354 1256.6034 1280.8806 1291.5619 1299.7299 1308.1060 1315.9795 1334.3738 1343.4451 1357.5066 1369.7296 1372.1666 1382.7745 1391.0152 1414.4974 1434.7144 1442.6208 1444.6169 1450.9655 1453.6127 1456.4446 1461.2487 1464.3253 1466.2970 1468.2594 1470.0755 1474.5307 1492.3702 1577.5304 1602.1750 2973.9923 2981.6457 2984.1170 2986.3657 2987.7074 2988.7230 2992.0943 2997.1368 3035.6132 3044.9298 3054.5789 3067.2922 3081.0664 3082.6690 3087.3956 3090.5217 3093.7159 3097.5137 3099.2289 3134.6937 3145.7471 3155.6943 3165.4613 3174.4322 4.7474 2.8086 4.0754 4.6967 4.7720 4.3213 3.5849 2.7487 4.2412 6.1656 1.6319 1.8450 3.8046 9.0789 2.9356 1.2002 1.4570 1.4399 6.0865 4.2690 2.9405 2.1530 2.4141 5.1643 2.4714 8.3929 2.8050 3.3247 2.5503 6.6760 2.6183 2.3207 4.3744 2.8235 4.0751 6.4753 7.0445 3.3166 2.2838 4.4429 1.4705 1.4893 3.0255 12.9401 2.9384 1.6761 1.2998 2.7152 3.8575 5.1774 1.5753 1.6162 1.4719 1.3677 1.2159 2.8420 4.5583 1.5009 1.8613 1.3633 4.0497 1.5053 1.6768 1.9072 2.1206 1.5389 1.2104 1.8461 1.4129 2.2968 1.0579 1.1257 2.3251 2.8561 1.9329 1.3415 2.3464 1.4880 1.5335 1.3099 1.4095 1.2933 1.4960 1.4847 1.4570 1.1885 1.2261 8.4274 1.5395 3.3984 2.2177 1.0998 1.0522 2.0173 1.1041 1.0478 1.0880 1.0537 1.0830 1.0529 1.0656 1.0918 1.0578 5.8538 6.9382 1.0620 1.0622 1.0345 1.0345 1.0611 1.0616 1.0356 1.0625 1.0971 1.1011 1.1024 1.1020 1.0992 1.1004 1.1003 1.1004 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