Gaussian 09 GINC-KIMIK2124 CBGUSER 000074045 EM64L-G09RevD.01 6-Jun-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 278.2223999999998 0 1 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,12,17,14,13,6,7,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:39SO1O1O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s1;;s8;s8;s5s9;s5s10;s2s6s7;s1;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7999.inp" -scrdir="/scratch/" chk=000074045.chk nprocshared=8 mem=31GB #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 000074045 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 17 18 19 20 20 20 3 4 7 14 13 6 11 12 13 31 13 32 9 10 21 22 11 23 24 12 25 26 27 28 29 30 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.4503 1.45 1.7095 1.7674 1.2277 1.3827 1.4674 1.4675 1.3757 1.0152 1.4317 1.0279 1.5251 1.5251 1.0969 1.0955 1.5295 1.0974 1.0958 1.5296 1.0958 1.0974 1.0972 1.0985 1.0985 1.0973 1.3843 1.3842 1.395 1.0854 1.3949 1.0856 1.3947 1.3949 1.4913 1.0868 1.0868 1.0954 1.0944 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 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 3 3 3 4 4 7 6 6 11 5 5 13 1 1 13 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 5 5 5 9 9 27 5 5 5 10 10 29 2 2 6 1 1 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 1 1 1 1 1 1 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 14 7 14 14 11 12 12 13 31 31 13 32 32 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 6 7 7 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 120.4642 109.2339 106.8255 109.3742 108.1345 101.0222 110.0779 110.0548 111.5133 119.1201 119.0153 121.8646 125.4387 116.8938 117.5439 110.5364 109.4737 110.0862 109.4711 110.088 107.1177 111.3195 109.4375 109.7123 109.5554 109.7546 106.9604 111.3232 109.7127 109.4372 109.758 109.5451 106.9635 111.011 109.7793 110.9334 108.3063 109.5778 107.1191 111.0236 110.921 109.7907 109.5755 108.2972 107.1185 125.305 122.626 112.0689 119.248 119.2177 121.5343 119.2316 121.9912 118.7767 119.2358 121.8084 118.9546 120.0037 120.0029 119.9934 119.9978 119.3125 120.6897 119.9968 119.325 120.6781 111.1516 110.0704 111.1458 108.6946 106.9755 108.7016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 7 7 11 11 12 12 6 6 6 12 12 12 6 6 6 11 11 11 5 5 31 31 1 1 32 32 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 16 16 1 1 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 14 14 14 14 14 14 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 13 32 13 32 13 32 15 16 15 16 15 16 13 31 13 31 9 27 28 9 27 28 10 29 30 10 29 30 2 7 2 7 2 6 2 6 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 39 29.3602 -146.4832 163.1406 -12.7027 -82.9915 101.1651 -24.174 155.8062 -155.2 24.7802 90.0013 -90.0185 -119.9984 60.0836 116.6978 -63.2202 178.4946 58.7796 -59.416 -59.0581 -178.7731 63.0313 -178.5035 59.4099 -58.7845 59.036 -63.0507 178.7549 0.0011 179.8959 179.9167 -0.1886 2.1602 -177.7379 177.9792 -1.9188 -52.2358 69.0126 -173.9201 68.429 -170.3227 -53.2554 -174.0731 -52.8248 64.2426 52.2096 173.901 -69.0279 -68.4566 53.2348 170.3058 174.0459 -64.2627 52.8084 55.6629 176.2531 -67.2123 -65.5165 55.0736 171.6082 177.3227 -62.0872 54.4474 -55.6144 67.2521 -176.2205 -177.2794 -54.413 62.1144 65.5601 -171.5734 -55.046 179.9815 -0.2605 0.0018 179.7598 -179.9768 0.4291 0.0029 -179.5912 -0.0037 -179.9365 -179.7695 0.2977 -0.0057 179.9639 179.6001 -0.4304 0.001 179.9328 -179.937 -0.0052 0.0038 -179.9654 179.9418 -0.0273 -30.4329 90.0485 -149.4652 149.6291 -89.8895 30.5968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11079 LenP2D= 34332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.26D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00641 0.00658 0.00813 0.00881 0.01015 0.01060 0.01470 0.01573 0.01643 0.01685 0.01800 0.01884 0.02026 0.02156 0.02158 0.02164 0.02188 0.02230 0.02250 0.02320 0.02360 0.03262 0.04129 0.04486 0.04635 0.04988 0.05066 0.05320 0.05647 0.05964 0.06154 0.06740 0.07152 0.07321 0.07962 0.08036 0.08124 0.08578 0.08829 0.09042 0.09219 0.10007 0.10627 0.12004 0.12220 0.13153 0.13781 0.15189 0.15886 0.15980 0.15997 0.15999 0.16000 0.16002 0.16012 0.16094 0.16213 0.18819 0.19001 0.19399 0.20729 0.21571 0.22026 0.22096 0.23221 0.23774 0.24890 0.24978 0.25377 0.25657 0.28145 0.29043 0.29349 0.29507 0.29769 0.32966 0.33709 0.33848 0.33848 0.33976 0.33986 0.33999 0.34015 0.34125 0.34162 0.34187 0.34192 0.34203 0.34296 0.34589 0.35163 0.35183 0.35240 0.35344 0.35769 0.36256 0.41128 0.42502 0.43147 0.43224 0.45185 0.46501 0.46719 0.48058 0.48500 0.49523 0.50784 0.61385 0.92600 0.95241 RFO step: Lambda=-1.23825264D-07. 1 2 3 0.00162453 0.00000131 0.00000000 0.00000108 0.00000088 0.00000088 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 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 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 3.05313 3.07754 3.48347 3.55878 2.37789 2.67114 2.81471 2.81022 2.64651 1.94963 2.66869 1.94016 2.92158 2.92150 2.09758 2.08978 2.91570 2.09062 2.09085 2.91456 2.09110 2.09092 2.08418 2.11916 2.12093 2.08533 2.65082 2.65241 2.66760 2.06486 2.66850 2.06864 2.68498 2.68394 2.86779 2.07063 2.07107 2.08563 2.09254 2.08579 2.11518 1.92114 1.92146 1.74766 1.89849 1.83453 1.95815 1.94665 1.98566 2.10608 2.08214 2.09352 2.13444 1.93861 2.18300 1.92223 1.91187 1.92556 1.91111 1.92601 1.86622 1.93661 1.91359 1.93538 1.89437 1.90302 1.87952 1.93447 1.93583 1.91203 1.90509 1.89466 1.88050 1.91651 1.87859 1.93538 1.93540 1.90961 1.88818 1.91884 1.93778 1.88145 1.90646 1.93399 1.88516 2.19278 2.13606 1.95412 2.07666 2.03838 2.16750 2.04370 2.10757 2.13155 2.04773 2.10374 2.13161 2.07390 2.10457 2.10454 2.11906 2.07744 2.08666 2.11448 2.08141 2.08729 1.94679 1.93266 1.94825 1.87210 1.88819 1.87246 0.86594 -2.03896 3.11241 0.20752 -1.20268 2.17561 -0.60323 2.50130 -2.95897 0.14557 1.46516 -1.71349 -1.92037 1.16332 2.11178 -1.08771 3.03916 0.93062 -1.13154 -1.01355 -3.12209 1.09893 -3.03084 1.14069 -0.92091 1.01595 -1.09570 3.12589 0.16479 -2.95456 -2.91852 0.24531 0.34515 -2.81784 -3.06709 0.05309 -0.96189 1.13045 -3.07956 1.14105 -3.04980 -0.97662 -3.09229 -0.99995 1.07323 0.96175 3.08089 -1.12861 -1.14165 0.97750 3.05118 3.09188 -1.07216 1.00152 0.97018 3.04407 -1.15775 -1.13358 0.94030 3.02167 3.10675 -1.10255 0.97882 -0.97290 1.15747 -3.05092 -3.11003 -0.97966 1.09513 1.12782 -3.02500 -0.95020 3.10379 -0.06621 0.00218 3.11537 -3.10696 0.01925 -0.00455 3.12166 -0.00024 3.13229 -3.11300 0.01952 0.00503 -3.14022 -3.12092 0.01702 0.00083 -3.13164 -3.12050 0.03021 -0.00331 -3.14124 3.11802 -0.01991 -0.52881 1.55474 -2.64348 2.63340 -1.56624 0.51873 0.00004 -0.00004 0.00012 0.00006 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00006 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00008 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 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-0.00011 -0.00011 -0.00007 -0.00015 -0.00022 -0.00016 -0.00024 0.00017 0.00018 0.00018 0.00020 0.00005 0.00005 0.00012 0.00012 -0.00009 -0.00009 -0.00011 -0.00011 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00012 -0.00008 -0.00004 -0.00016 -0.00011 -0.00007 0.00024 0.00010 0.00092 0.00041 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00008 0.00008 0.00003 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00006 0.00002 -0.00010 -0.00009 0.00012 0.00002 0.00013 0.00000 0.00001 -0.00001 0.00009 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00008 -0.00016 0.00011 -0.00008 -0.00003 0.00006 0.00019 -0.00003 -0.00008 0.00007 -0.00002 -0.00005 -0.00016 -0.00018 0.00031 0.00006 -0.00004 0.00008 -0.00008 0.00003 -0.00006 0.00002 0.00001 0.00005 -0.00015 0.00007 -0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00015 0.00008 -0.00005 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 0.00000 0.00010 -0.00006 0.00001 -0.00003 0.00014 -0.00011 -0.00014 -0.00003 0.00017 -0.00010 0.00016 -0.00006 -0.00007 0.00016 -0.00009 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00005 0.00004 0.00000 -0.00012 0.00001 -0.00135 -0.00127 -0.00139 -0.00131 -0.00143 -0.00135 -0.00147 -0.00146 -0.00164 -0.00163 -0.00156 -0.00156 -0.00072 -0.00057 -0.00074 -0.00059 -0.00006 -0.00013 -0.00006 -0.00001 -0.00008 -0.00001 0.00031 0.00022 0.00022 0.00015 0.00006 0.00006 0.00112 0.00105 0.00098 0.00091 0.00111 0.00118 0.00094 0.00101 0.00035 0.00018 0.00021 0.00026 0.00009 0.00012 0.00021 0.00004 0.00007 -0.00011 -0.00013 -0.00014 -0.00005 -0.00007 -0.00008 0.00006 0.00003 0.00003 -0.00024 -0.00008 -0.00024 -0.00016 -0.00001 -0.00017 -0.00011 0.00005 -0.00011 -0.00014 -0.00013 -0.00008 -0.00012 -0.00012 -0.00007 -0.00007 -0.00006 -0.00001 -0.00007 -0.00019 -0.00008 -0.00019 0.00012 0.00013 0.00012 0.00013 -0.00002 0.00005 0.00009 0.00016 -0.00007 -0.00011 -0.00008 -0.00012 0.00007 0.00000 0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00019 -0.00015 -0.00008 -0.00021 -0.00016 -0.00009 3.05337 3.07764 3.48439 3.55919 2.37793 2.67115 2.81468 2.81021 2.64651 1.94964 2.66862 1.94016 2.92166 2.92158 2.09761 2.08979 2.91573 2.09061 2.09087 2.91456 2.09110 2.09093 2.08421 2.11916 2.12087 2.08536 2.65073 2.65232 2.66772 2.06488 2.66863 2.06864 2.68499 2.68393 2.86789 2.07063 2.07106 2.08566 2.09252 2.08581 2.11525 1.92098 1.92157 1.74758 1.89845 1.83460 1.95834 1.94661 1.98558 2.10615 2.08212 2.09347 2.13428 1.93843 2.18331 1.92229 1.91183 1.92564 1.91103 1.92604 1.86616 1.93663 1.91360 1.93543 1.89421 1.90309 1.87952 1.93449 1.93583 1.91208 1.90506 1.89465 1.88047 1.91666 1.87867 1.93533 1.93534 1.90955 1.88811 1.91881 1.93775 1.88145 1.90657 1.93393 1.88517 2.19275 2.13620 1.95401 2.07652 2.03835 2.16767 2.04360 2.10773 2.13149 2.04766 2.10390 2.13152 2.07394 2.10451 2.10456 2.11905 2.07744 2.08667 2.11445 2.08141 2.08732 1.94681 1.93271 1.94829 1.87210 1.88808 1.87246 0.86459 -2.04023 3.11103 0.20621 -1.20411 2.17426 -0.60470 2.49984 -2.96061 0.14394 1.46360 -1.71504 -1.92109 1.16275 2.11105 -1.08830 3.03910 0.93050 -1.13160 -1.01356 -3.12216 1.09892 -3.03053 1.14092 -0.92068 1.01610 -1.09564 3.12595 0.16592 -2.95351 -2.91755 0.24621 0.34627 -2.81666 -3.06615 0.05410 -0.96154 1.13063 -3.07935 1.14131 -3.04970 -0.97649 -3.09208 -0.99991 1.07330 0.96164 3.08076 -1.12875 -1.14169 0.97742 3.05110 3.09194 -1.07213 1.00155 0.96995 3.04399 -1.15798 -1.13375 0.94029 3.02150 3.10664 -1.10250 0.97871 -0.97303 1.15734 -3.05101 -3.11015 -0.97978 1.09506 1.12775 -3.02506 -0.95022 3.10371 -0.06640 0.00211 3.11518 -3.10684 0.01939 -0.00443 3.12179 -0.00026 3.13234 -3.11291 0.01968 0.00496 -3.14033 -3.12100 0.01689 0.00090 -3.13165 -3.12045 0.03019 -0.00333 -3.14122 3.11801 -0.01987 -0.52901 1.55459 -2.64356 2.63319 -1.56640 0.51863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000016 0.007486 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.117006e-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 1 1 1 1 2 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 17 18 19 20 20 20 3 4 7 14 13 6 11 12 13 31 13 32 9 10 21 22 11 23 24 12 25 26 27 28 29 30 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.6156 1.6286 1.8434 1.8832 1.2583 1.4135 1.4895 1.4871 1.4005 1.0317 1.4122 1.0267 1.546 1.546 1.11 1.1059 1.5429 1.1063 1.1064 1.5423 1.1066 1.1065 1.1029 1.1214 1.1223 1.1035 1.4028 1.4036 1.4116 1.0927 1.4121 1.0947 1.4208 1.4203 1.5176 1.0957 1.096 1.1037 1.1073 1.1038 -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 = 0.0001|-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 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 3 3 3 4 4 7 6 6 11 5 5 13 1 1 13 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 5 5 5 9 9 27 5 5 5 10 10 29 2 2 6 1 1 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 1 1 1 1 1 1 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 14 7 14 14 11 12 12 13 31 31 13 32 32 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 6 7 7 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 121.1906 110.0731 110.0915 100.1335 108.7752 105.111 112.194 111.5346 113.7701 120.6693 119.2976 119.95 122.2945 111.0742 125.0766 110.1357 109.542 110.3262 109.4984 110.3521 106.9266 110.9597 109.6406 110.8891 108.5392 109.0347 107.6888 110.8368 110.9152 109.5513 109.1535 108.5563 107.7449 109.8079 107.6351 110.8893 110.8905 109.4126 108.1847 109.9415 111.0266 107.7991 109.2323 110.8093 108.0118 125.6371 122.3873 111.9629 118.9838 116.7904 124.1887 117.0952 120.755 122.1288 117.3262 120.5356 122.1321 118.8257 120.5828 120.5812 121.4129 119.0285 119.5565 121.1507 119.2562 119.5928 111.5429 110.7334 111.6264 107.2633 108.1855 107.2838 -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 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 3 3 4 4 14 14 3 3 4 4 7 7 11 11 12 12 6 6 6 12 12 12 6 6 6 11 11 11 5 5 31 31 1 1 32 32 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 16 16 1 1 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 14 14 14 14 14 14 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 13 32 13 32 13 32 15 16 15 16 15 16 13 31 13 31 9 27 28 9 27 28 10 29 30 10 29 30 2 7 2 7 2 6 2 6 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 49.6145 -116.8239 178.3282 11.8898 -68.9083 124.6533 -34.5628 143.3141 -169.5365 8.3404 83.9476 -98.1755 -110.0292 66.6535 120.9962 -62.3211 174.131 53.3208 -64.8326 -58.0722 -178.8824 62.9643 -173.6544 65.3569 -52.764 58.2097 -62.7791 179.1001 9.442 -169.2838 -167.2191 14.0551 19.7759 -161.4504 -175.7316 3.0421 -55.1125 64.77 -176.4456 65.3771 -174.7404 -55.956 -177.1752 -57.2927 61.4917 55.1043 176.5222 -64.6644 -65.4115 56.0064 174.8198 177.1517 -61.4304 57.3829 55.5875 174.4122 -66.334 -64.9496 53.8751 173.1288 178.0038 -63.1714 56.0823 -55.743 66.318 -174.8051 -178.1916 -56.1306 62.7463 64.6194 -173.3196 -54.4427 177.8339 -3.7937 0.1252 178.4975 -178.0154 1.1032 -0.2607 178.858 -0.0135 179.4668 -178.3618 1.1185 0.288 -179.9215 -178.8156 0.975 0.0477 -179.43 -178.7915 1.7309 -0.1899 -179.9798 178.6493 -1.1406 -30.2988 89.08 -151.4605 150.8825 -89.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2223999999998 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,12,17,14,13,6,7,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:39SO1O1O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s1;;s8;s8;s5s9;s5s10;s2s6s7;s1;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.105993 0.000000 1.450251 2.879289 0.000000 1.450021 4.451747 2.517563 0.000000 5.161462 2.765735 5.366667 6.182007 0.000000 3.969385 2.313419 4.412485 4.875602 1.382657 0.000000 1.709479 2.335072 2.580495 2.582535 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1.17440 0.81399 0.76465 0.34908 0.81244 0.87702 0.90448 0.07175 -0.06615 -0.18265 1.17435 0.81401 0.75263 0.54080 0.82883 0.89175 0.91506 0.14627 0.17248 0.15674 1.17435 0.81403 0.75240 0.53421 0.83745 0.88199 0.91687 0.21200 0.10572 0.15772 1.17414 0.81430 0.72557 0.71753 0.92291 0.89431 0.94105 0.20788 0.16529 0.24243 0.51872 0.28668 0.51949 0.25490 0.51514 0.25839 0.51764 0.27850 0.51777 0.27960 0.51522 0.25923 0.51751 0.23433 0.52043 0.30352 0.52043 0.30261 0.51798 0.23860 0.50080 0.24772 0.48482 0.18316 0.50998 0.18655 0.51503 0.20887 0.51864 0.23008 0.51925 0.23284 0.51319 0.25731 0.51059 0.24422 0.51343 0.26028 -2.4184 -5.6631 5.1850 8.0501 -102.9162 -134.6514 -124.8022 -16.8275 -4.2098 6.3792 17.8738 -13.8615 -4.0123 -16.8275 -4.2098 6.3792 -39.3402 -88.9376 9.7424 -27.2804 -70.1269 10.5167 4.4596 -21.9939 -4.5371 -2.5598 -8260.1879 -2250.3915 -583.8003 -247.8257 75.9195 -193.7627 -15.1397 11.1824 27.8478 -1777.0637 -1516.0047 -477.6153 -8.7538 -24.1170 -54.5562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2223999999998 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,12,17,14,13,6,7,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:39SO1O1O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s1;;s8;s8;s5s9;s5s10;s2s6s7;s1;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142052 0.000000 1.615648 3.337457 0.000000 1.628565 4.597090 2.826280 0.000000 5.290117 2.867047 5.610857 6.308859 0.000000 4.060040 2.366065 4.534364 4.947690 1.413507 0.000000 1.843373 2.341242 2.837731 2.665825 3.652854 2.331320 0.000000 8.200740 5.526206 8.393235 9.211664 2.919754 4.269149 6.565129 0.000000 7.425073 4.718469 7.359846 8.560599 2.481268 3.752792 5.954056 1.546033 0.000000 7.546618 4.918432 7.994388 8.508928 2.480869 3.745794 5.880587 1.545992 2.534937 0.000000 6.104456 3.749991 6.088712 7.142930 1.489480 2.409803 4.591644 2.545074 1.542921 2.950960 0.000000 6.249983 3.995139 6.831062 7.082541 1.487102 2.398464 4.497898 2.542664 2.948043 1.542317 2.493114 0.000000 2.859024 1.258327 3.364223 4.017580 2.445163 1.400474 1.412210 5.349732 4.670320 4.724265 3.424878 3.497077 0.000000 1.883227 3.356650 2.871807 2.858847 5.885881 4.898905 2.958806 8.684427 8.031396 7.807075 6.930914 6.674951 3.565008 0.000000 2.841551 3.081549 3.234677 4.139393 5.853869 5.137290 3.670857 8.465044 7.734431 7.637020 6.831075 6.723352 3.768011 1.402755 0.000000 2.810592 4.552854 4.043698 3.060416 6.827854 5.802072 3.788089 9.598799 9.103668 8.577029 7.995799 7.401921 4.592449 1.403596 2.480027 0.000000 4.673698 5.198099 5.442096 5.401384 7.660426 7.001106 5.484885 10.115297 9.642832 9.030072 8.848028 8.188494 5.752234 2.791321 2.470264 2.467023 0.000000 4.145110 4.171419 4.601008 5.249187 6.809532 6.241063 4.911553 9.233911 8.616756 8.288768 7.870376 7.516965 4.940612 2.400885 1.411632 2.836036 1.420830 0.000000 4.126632 5.337135 5.196345 4.462581 7.651470 6.791364 4.999567 10.268539 9.847581 9.149542 8.886449 8.120535 5.586840 2.404965 2.841635 1.412110 1.420281 2.445788 0.000000 6.190677 6.497945 6.907446 6.864272 8.861259 8.326979 6.950421 11.128203 10.736888 9.981664 10.074636 9.280590 7.129460 4.308730 3.857805 3.855804 1.517571 2.552619 2.552128 0.000000 8.561586 6.146128 8.794989 9.425367 3.344379 4.520034 6.846643 1.109989 2.184112 2.183513 2.830451 2.827392 5.764412 9.215072 9.137556 10.085540 10.814815 9.984327 10.846081 11.886896 0.000000 9.153932 6.339223 9.297520 10.226938 3.919175 5.305821 7.566991 1.105864 2.191103 2.191398 3.506679 3.504945 6.301858 9.527789 9.196537 10.450631 10.776950 9.871079 11.032394 11.698643 1.780386 0.000000 7.346655 4.406859 7.209644 8.627263 2.752529 4.022873 6.030612 2.182640 1.106306 2.811777 2.165635 3.354816 4.653779 7.746722 7.268461 8.862884 9.139943 8.048123 9.493576 10.154748 3.096908 2.508512 0.000000 8.128895 5.543392 7.902257 9.250843 3.433418 4.568080 6.721605 2.198695 1.106432 3.504990 2.172173 3.947809 5.487416 8.865334 8.559621 9.992170 10.574413 9.493085 10.785099 11.691451 2.509311 2.554370 1.786604 0.000000 8.319666 5.834972 8.900663 9.168911 3.433435 4.558801 6.609808 2.199087 3.505355 1.106561 3.951588 2.173277 5.566688 8.513472 8.407557 9.155134 9.597736 8.975971 9.669002 10.475978 2.509372 2.554785 3.833209 4.363777 0.000000 7.473047 4.627000 7.879305 8.572909 2.750504 4.014723 5.954017 2.181573 2.809612 1.106467 3.354979 2.165448 4.708630 7.503484 7.159408 8.298046 8.463545 7.680703 8.736764 9.318925 3.095855 2.508142 2.633562 3.831199 1.787477 0.000000 5.665787 3.416930 5.389107 6.804761 2.104825 2.594665 4.391306 3.507630 2.193303 3.932388 1.102899 3.418811 3.247722 6.585348 6.421299 7.764585 8.613716 7.537823 8.695573 9.882475 3.852734 4.353997 2.474324 2.541521 4.980131 4.144991 0.000000 6.483321 4.544150 6.518615 7.317697 2.160383 2.741641 4.893206 2.841038 2.188223 3.390997 1.121409 2.801325 3.956804 7.513200 7.584875 8.510696 9.596954 8.690471 9.498146 10.875110 2.670588 3.850109 3.092363 2.482031 4.209450 4.065350 1.801641 0.000000 6.632915 4.763768 7.260644 7.259593 2.160752 2.734811 4.804273 2.835806 3.386686 2.186046 2.801802 1.122348 4.027018 7.267390 7.485800 7.924828 8.958431 8.355632 8.744898 10.101564 2.663469 3.845209 4.063993 4.203312 2.481324 3.091542 3.789046 2.643343 0.000000 5.929525 3.861380 6.726375 6.698756 2.105343 2.579107 4.226607 3.505986 3.932446 2.192201 3.421366 1.103510 3.378166 6.126746 6.230902 6.701707 7.437485 6.907549 7.328316 8.475128 3.848710 4.353117 4.149191 4.979117 2.539147 2.476658 4.203559 3.788830 1.800925 0.000000 4.267706 3.262470 4.822118 4.844884 2.118879 1.031701 2.492940 4.645483 4.242426 4.213590 2.807745 2.763904 2.113864 5.357726 5.811327 6.144043 7.621114 6.964982 7.241123 8.987952 4.652773 5.736484 4.720622 4.939456 4.897657 4.692554 3.058099 2.716280 2.672113 2.990297 0.000000 2.411049 3.282978 3.491322 2.593744 3.966788 2.567897 1.026687 6.782754 6.295417 6.105569 4.861874 4.617768 2.171371 3.675995 4.576805 4.244628 6.187470 5.771295 5.516062 7.641963 6.906636 7.836165 6.534006 7.028710 6.734914 6.342936 4.781754 4.938995 4.688422 4.355629 2.307729 0.000000 2.961209 2.512259 2.880822 4.488583 5.371371 4.768194 3.615015 7.904523 7.030601 7.238994 6.175458 6.408742 3.418428 2.174688 1.092675 3.460227 3.469961 2.197106 3.933793 4.748203 8.608153 8.609021 6.516437 7.783725 8.105708 6.748076 5.654157 6.984159 7.206967 6.080419 5.519205 4.610381 0.000000 2.904095 5.113941 4.301761 2.545180 7.130974 5.979037 3.836472 9.946039 9.500398 8.926047 8.290889 7.638245 4.893309 2.174788 3.460435 1.094679 3.469501 3.930258 2.199255 4.749355 10.325444 10.858487 9.377509 10.371873 9.453157 8.770562 8.100089 8.674594 8.018455 6.936600 6.140289 4.032068 4.346044 0.000000 5.007732 4.515645 5.230118 6.236521 7.107071 6.726507 5.672816 9.317189 8.668188 8.427669 8.087751 7.834773 5.473779 3.396796 2.166668 3.931745 2.180667 1.095729 3.439556 2.756395 10.153581 9.852779 7.979824 9.517567 9.137687 7.706334 7.728670 8.997331 8.759908 7.281055 7.544501 6.594871 2.524720 5.025954 0.000000 4.980104 6.334718 6.139866 5.030560 8.499004 7.619492 5.810383 11.081574 10.753137 9.891097 9.785391 8.846964 6.488211 3.401841 3.937598 2.169766 2.180759 3.440126 1.095964 2.756431 11.624767 11.847570 10.432490 11.715313 10.325351 9.504057 9.653828 10.351212 9.417199 7.985576 7.997319 6.197278 5.029720 2.530173 4.346924 0.000000 6.690621 6.487421 7.302675 7.547276 8.761731 8.397445 7.284970 10.826732 10.459390 9.695134 9.945895 9.153751 7.251324 4.829031 4.108778 4.614369 2.179711 2.716906 3.426416 1.103668 11.654884 11.306982 9.794146 11.412520 10.184261 8.938862 9.775813 10.818592 10.052977 8.374965 9.147992 8.046885 4.829524 5.580173 2.511493 3.750931 0.000000 6.640723 7.210673 7.211338 7.260313 9.720662 9.135182 7.624485 12.045604 11.565805 10.954269 10.873638 10.233014 7.872561 4.802589 4.344870 4.345792 2.172328 3.075377 3.079662 1.107325 12.811069 12.621100 10.960831 12.482052 11.492825 10.286397 10.597732 11.677525 11.050130 9.465623 9.783342 8.324504 5.197041 5.193705 3.184396 3.189348 1.780340 0.000000 6.683414 7.088207 7.588987 7.168565 9.261224 8.708865 7.331955 11.494153 11.230913 10.252438 10.557998 9.529807 7.590565 4.831784 4.619418 4.108670 2.180815 3.429581 2.715707 1.103751 12.211288 12.072802 10.703870 12.227884 10.645531 9.628772 10.458990 11.308971 10.298746 8.639541 9.308159 7.918475 5.578560 4.836709 3.752970 2.510515 1.787938 1.780641 0.000000 0.5010201 0.1383976 0.1203288 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10935 LenP2D= 33653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.62D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1292.52740625017 -1292.09095574557 0.436450504596 -1292.94774524347 -0.856789497901 -1292.89134196634 0.056403277129 -1293.18893453544 -0.297592569098 -1293.27829808940 -0.089363553963 -1293.28423934224 -0.005941252834 -1293.28516449094 -0.000925148708 -1293.28522739320 -0.000062902251 -1293.28523482380 -0.000007430602 -1293.28525905649 -0.000024232693 -1293.28525959862 -0.000000542124 -1293.28525953805 0.000000060561 -1293.28525980803 -0.000000269980 -1293.28525983671 -0.000000028677 -1293.28525983884 -0.000000002125 -1293.28525983910 -0.000000000268 -1293.28525983912 -0.000000000019 -1293.28525983911 0.000000000012 -1293.28525984 19 1.290235930355e+03 -6.519842698083e+03 2.193687587310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 4160749568 MDV= 3699028178 LenX= 3699028178 LenY= 3698967221 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51460342e-01 -2.22804364e+00 2.03994504e+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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017849109 -0.113709767 0.010495951 0.003747412 -0.011204204 -0.035104660 -0.025572001 0.052857498 -0.161402381 0.062764847 0.112762207 0.123427357 -0.011896338 -0.006381063 -0.003549974 0.009624437 0.005389406 0.002832421 -0.052441240 -0.009805171 0.033888498 -0.003172071 -0.001513699 0.000000576 -0.002639180 0.000205255 -0.001828228 -0.001301669 -0.002564292 -0.001271392 -0.009911981 0.008578794 -0.014280397 0.001369849 -0.017179198 -0.008399646 0.015661222 0.013085722 0.015599071 0.013606428 -0.021825313 0.001839142 -0.005797684 -0.005027974 -0.018815380 0.006012352 0.001553221 0.017120609 0.006586802 -0.013776346 0.000389431 -0.003884760 0.002428415 -0.006072308 0.000680935 0.005221723 0.007418703 0.000741331 -0.008598402 0.001725819 -0.002844822 0.000353836 0.007861191 -0.005630760 -0.003092850 -0.002457458 0.002911880 0.000448242 -0.005399994 -0.004339144 0.005907699 0.001038703 0.001159742 -0.006437906 0.003643396 0.003103735 0.000014762 -0.005417303 0.005225670 0.003324318 -0.001455295 -0.003192954 0.001263065 0.014466309 -0.003487239 0.001831136 0.014314045 0.006184605 0.001310380 -0.001027791 0.000319589 0.003462497 0.014035130 0.005080656 0.002625063 -0.002224526 -0.005179252 0.005972044 -0.002913660 -0.000803126 0.007138679 0.003312680 0.000343920 -0.004150437 -0.003851839 0.003444014 -0.002648249 0.004153891 0.000049365 -0.003973606 -0.004811567 0.007856344 -0.001870310 -0.002310596 0.003468196 -0.001975174 0.005031474 0.161402381 0.026979157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.36308620459 -1293.36311742081 -0.000031216226 -1293.36311205774 0.000005363071 -1293.36311785231 -0.000005794566 -1293.36311799691 -0.000000144601 -1293.36311804722 -0.000000050310 -1293.36311805432 -0.000000007096 -1293.36311805461 -0.000000000299 -1293.36311805461 0.000000000001 -1293.36311805458 0.000000000032 -1293.36311805 10 1.288003507757e+03 -6.416124232278e+03 2.143689645970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255879. IVT= 203620 IEndB= 203620 NGot= 4160749568 MDV= 3699028178 LenX= 3699028178 LenY= 3698967221 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.313571 -18.769555 -18.766282 -18.735703 -14.052862 -14.042312 -14.033836 -10.038247 -9.959453 -9.937978 -9.933425 -9.930126 -9.929105 -9.926817 -9.924681 -9.922406 -9.905401 -9.899837 -9.898935 -9.897987 -7.903517 -5.923102 -5.922412 -5.920489 -0.987590 -0.966275 -0.912680 -0.885996 -0.838707 -0.805812 -0.778672 -0.731801 -0.709767 -0.698105 -0.690581 -0.664966 -0.619773 -0.590129 -0.571851 -0.571508 -0.557288 -0.536752 -0.529197 -0.504708 -0.493900 -0.479082 -0.452078 -0.439083 -0.425533 -0.422794 -0.416045 -0.405174 -0.397767 -0.396562 -0.387694 -0.385498 -0.381581 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105.845979 495.402360 1.288003507757D+03 PT3688.900S Tue Jun 6 21:01:50 2017 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 S O O O N N N 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 1.164493 -0.209529 -0.507134 -0.552373 0.029619 -0.380232 -0.766103 -0.414511 -0.401044 -0.401901 -0.394086 -0.391737 0.410285 -0.111218 -0.204239 -0.252813 0.480998 -0.392916 -0.386733 -0.805402 0.194597 0.225610 0.226473 0.203862 0.202638 0.225557 0.248160 0.176048 0.176958 0.243426 0.251481 0.332021 0.303467 0.276104 0.251275 0.247916 0.229499 0.245197 0.226290 0.00000 -14.04231 -14.03384 -10.03825 -9.95945 -9.93798 -9.93343 -9.93013 -9.92911 -9.92682 -9.92468 -9.92241 -9.90540 -9.89984 -9.89894 -9.89799 -7.90352 -5.92310 -5.92241 -5.92049 -0.98759 -0.96627 -0.91268 -0.88600 -0.83871 -0.80581 -0.77867 -0.73180 -0.70977 -0.69810 -0.69058 -0.66497 -0.61977 -0.59013 -0.57185 -0.57151 -0.55729 -0.53675 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31357 -18.76956 -18.76628 -18.73570 -14.05286 -14.04231 -14.03384 -10.03825 -9.95945 -9.93798 -9.93343 -9.93013 -9.92911 -9.92682 -9.92468 -9.92241 -9.90540 -9.89984 -9.89894 -9.89799 -7.90352 -5.92310 -5.92241 -5.92049 -0.98759 -0.96627 -0.91268 -0.88600 -0.83871 -0.80581 -0.77867 -0.73180 -0.70977 -0.69810 -0.69058 -0.66497 -0.61977 -0.59013 -0.57185 -0.57151 -0.55729 -0.53675 -0.52920 -0.50471 -0.49390 -0.47908 -0.45208 -0.43908 -0.42553 -0.42279 -0.41605 -0.40517 -0.39777 -0.39656 -0.38769 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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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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 0.74105 1.22736 0.97803 1.00483 1.14650 0.58100 1.79525 1.79790 1.79690 0.21031 0.20890 0.20762 0.66786 0.71179 0.71419 0.47452 0.47380 0.25593 1.13251 0.85920 0.97425 0.84970 1.27080 1.07653 1.03833 0.42304 0.36844 0.26590 1.13288 0.85886 0.98353 1.01739 1.20568 1.12847 0.92338 0.47479 0.43029 0.33244 1.13286 0.85890 0.97895 1.01374 1.17426 1.16598 0.92569 0.48084 0.46677 0.35442 1.15945 0.83076 0.83978 0.77138 0.92789 0.97976 1.07168 0.08087 0.14148 0.19918 1.15915 0.83120 0.82297 0.70236 0.93358 1.08723 1.07479 0.13350 0.33565 0.30654 1.15936 0.83097 0.82079 0.82221 0.93294 1.12580 0.98603 0.28587 0.44457 0.27602 1.17430 0.81429 0.72384 0.61350 0.88130 0.88738 0.88652 0.14783 0.13879 0.13363 1.17429 0.81425 0.72470 0.62269 0.89276 0.88105 0.88794 0.12457 0.11479 0.15051 1.17429 0.81424 0.72481 0.62267 0.87421 0.88205 0.90501 0.08613 0.14427 0.15735 1.17437 0.81418 0.73524 0.62289 0.85055 0.87527 0.89620 0.09923 0.13389 0.17196 1.17436 0.81418 0.73488 0.62200 0.91802 0.85763 0.84648 0.16382 0.11851 0.12847 1.17453 0.81454 0.79988 0.09783 0.83924 0.79850 0.84419 0.04076 0.11599 0.06560 1.17446 0.81390 0.75284 0.57113 0.84448 0.79267 0.93376 0.13043 0.03588 0.00201 1.17441 0.81402 0.76165 0.53054 0.86062 0.85232 0.89505 0.15134 0.04101 0.09452 1.17439 0.81405 0.75581 0.54402 0.82558 0.87226 0.91591 0.08534 0.09634 0.17738 1.17446 0.81405 0.76322 0.38620 0.82591 0.84748 0.88520 0.02136 -0.02088 -0.15049 1.17439 0.81405 0.75318 0.55814 0.83858 0.86557 0.90666 0.11855 0.16855 0.18321 1.17439 0.81407 0.75267 0.55170 0.85133 0.85857 0.90069 0.21524 0.12486 0.12303 1.17419 0.81433 0.72355 0.73295 0.91157 0.88822 0.93493 0.20472 0.17264 0.24329 0.51303 0.29691 0.51502 0.26482 0.51121 0.26786 0.51308 0.28748 0.51319 0.28880 0.51135 0.26997 0.51447 0.23875 0.51126 0.31630 0.51105 0.31728 0.51511 0.24825 0.49258 0.24288 0.48150 0.18006 0.50360 0.19104 0.50633 0.20306 0.51417 0.24079 0.51446 0.24217 0.50933 0.25902 0.50547 0.25117 0.50948 0.26185 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 S O O O N N N 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 1.006243 -0.258689 -0.487692 -0.552412 -0.002207 -0.386980 -0.684568 -0.401390 -0.387538 -0.385033 -0.373765 -0.378351 0.408939 -0.051565 -0.175468 -0.261066 0.453484 -0.380884 -0.366546 -0.800376 0.190056 0.220168 0.220931 0.199442 0.198012 0.218671 0.246780 0.172441 0.171669 0.236636 0.264532 0.338440 0.305367 0.290614 0.245046 0.243374 0.231650 0.243366 0.228668 0.00000 -9.67080932e-01 -1.88132988e+00 1.00510561e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4581 -4.7819 2.5547 5.9527 -96.5535 -135.3510 -122.8674 -20.5646 -6.9147 3.2524 21.7038 -17.0937 -4.6101 -20.5646 -6.9147 3.2524 -16.9133 -78.3514 -58.9094 -26.8644 -74.5666 -12.9229 -10.5108 -18.7856 -25.6546 -6.0934 -8651.4540 -2194.3569 -801.3276 -296.9419 80.2626 -195.4301 -153.5030 4.4297 -144.4828 -1818.9114 -1627.7131 -498.8679 -60.8618 -51.4969 -82.8110 0 -1293.3631181 4.521E-9 3.138E-5 16.1362744,-12.7087508,-3.4275236,-15.2892957,-5.1409108,2.4181126 C01 [X(C13H19N3O3S1)] -0.9670809 -1.8813299 1.0051056 @ 0.000101955 0.000058493 0.000004127 -0.000010038 -0.000011754 -0.000032194 -0.000025731 0.000011333 -0.000050642 -0.000023062 -0.000014352 -0.000040396 -0.000001349 0.000048740 0.000024122 0.000044623 -0.000007521 -0.000026336 -0.000170889 0.000021654 0.000066281 -0.000005416 -0.000024215 -0.000003882 -0.000031988 0.000015815 0.000000815 0.000012713 -0.000007493 0.000020588 0.000009821 -0.000070658 0.000001050 -0.000014528 0.000001371 0.000013977 0.000009157 -0.000011400 0.000005115 0.000080758 -0.000073119 -0.000023881 -0.000039500 0.000072233 0.000039946 -0.000057321 0.000076067 -0.000027165 -0.000015933 0.000037445 0.000017738 0.000018812 -0.000037886 -0.000022373 0.000038715 -0.000040138 -0.000013809 0.000031394 0.000007904 -0.000022919 -0.000007537 -0.000002402 0.000024203 -0.000009539 -0.000014639 0.000022796 0.000005893 -0.000004451 0.000010303 -0.000007656 -0.000007366 -0.000002222 0.000012554 -0.000005370 0.000024721 0.000008407 -0.000012269 0.000014172 -0.000005671 0.000005143 -0.000008262 -0.000004983 -0.000000772 0.000006550 0.000013437 0.000005101 0.000002921 0.000013783 -0.000005993 0.000012560 -0.000004709 0.000015346 0.000001811 0.000029831 -0.000012181 -0.000001009 -0.000012019 -0.000011383 -0.000019419 0.000012016 0.000001875 -0.000001447 -0.000002295 -0.000001238 -0.000005228 0.000004571 0.000017820 -0.000009666 -0.000001378 -0.000012469 -0.000000899 -0.000002989 -0.000002086 -0.000004847 0.000006094 -0.000005185 0.000002804 278.2223999999998 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,12,17,14,13,6,7,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:39SO1O1O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s1;;s8;s8;s5s9;s5s10;s2s6s7;s1;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000074045 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2223999999998 0 1 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,12,17,14,13,6,7,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:39SO1O1O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s1;;s8;s8;s5s9;s5s10;s2s6s7;s1;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9252.inp" -scrdir="/scratch/" chk=000074045-Freq.chk nprocshared=8 mem=31GB #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 000074045 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000492 0.000111 0.082270 0.027466 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.549910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.0679676081 246 568 246 79 79 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 39 39 39 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 0 278.2223999999998 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,12,17,14,13,6,7,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:39SO1O1O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s1;;s8;s8;s5s9;s5s10;s2s6s7;s1;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142053 0.000000 1.615647 3.337457 0.000000 1.628565 4.597090 2.826280 0.000000 5.290116 2.867047 5.610856 6.308859 0.000000 4.060040 2.366065 4.534363 4.947689 1.413506 0.000000 1.843372 2.341242 2.837730 2.665824 3.652854 2.331321 0.000000 8.200739 5.526205 8.393235 9.211663 2.919755 4.269149 6.565130 0.000000 7.425074 4.718469 7.359846 8.560599 2.481269 3.752792 5.954057 1.546033 0.000000 7.546618 4.918432 7.994388 8.508928 2.480870 3.745794 5.880588 1.545992 2.534937 0.000000 6.104456 3.749991 6.088713 7.142930 1.489481 2.409804 4.591645 2.545073 1.542921 2.950960 0.000000 6.249982 3.995139 6.831061 7.082541 1.487102 2.398463 4.497898 2.542664 2.948042 1.542317 2.493114 0.000000 2.859023 1.258327 3.364222 4.017579 2.445163 1.400474 1.412210 5.349732 4.670320 4.724266 3.424878 3.497078 0.000000 1.883228 3.356650 2.871807 2.858847 5.885881 4.898905 2.958806 8.684428 8.031396 7.807076 6.930915 6.674951 3.565008 0.000000 2.841551 3.081550 3.234677 4.139393 5.853869 5.137290 3.670857 8.465044 7.734432 7.637021 6.831076 6.723353 3.768011 1.402755 0.000000 2.810592 4.552854 4.043698 3.060415 6.827854 5.802072 3.788089 9.598799 9.103668 8.577030 7.995800 7.401922 4.592449 1.403596 2.480027 0.000000 4.673698 5.198099 5.442096 5.401384 7.660426 7.001106 5.484885 10.115297 9.642832 9.030073 8.848028 8.188494 5.752234 2.791320 2.470264 2.467023 0.000000 4.145111 4.171419 4.601008 5.249186 6.809532 6.241063 4.911553 9.233911 8.616757 8.288769 7.870377 7.516965 4.940612 2.400885 1.411632 2.836036 1.420830 0.000000 4.126632 5.337136 5.196345 4.462581 7.651470 6.791363 4.999566 10.268539 9.847581 9.149542 8.886449 8.120535 5.586840 2.404965 2.841635 1.412110 1.420281 2.445788 0.000000 6.190677 6.497946 6.907446 6.864272 8.861259 8.326979 6.950421 11.128203 10.736889 9.981665 10.074636 9.280591 7.129460 4.308730 3.857805 3.855804 1.517571 2.552619 2.552128 0.000000 8.561586 6.146128 8.794989 9.425366 3.344380 4.520034 6.846644 1.109990 2.184112 2.183512 2.830451 2.827392 5.764412 9.215073 9.137557 10.085540 10.814815 9.984327 10.846081 11.886896 0.000000 9.153931 6.339222 9.297520 10.226938 3.919175 5.305820 7.566991 1.105863 2.191103 2.191397 3.506678 3.504945 6.301858 9.527789 9.196538 10.450631 10.776950 9.871079 11.032394 11.698644 1.780385 0.000000 7.346656 4.406859 7.209644 8.627264 2.752530 4.022874 6.030613 2.182640 1.106307 2.811778 2.165635 3.354817 4.653779 7.746723 7.268462 8.862884 9.139944 8.048124 9.493576 10.154749 3.096908 2.508512 0.000000 8.128895 5.543392 7.902256 9.250842 3.433418 4.568080 6.721605 2.198696 1.106433 3.504990 2.172172 3.947809 5.487415 8.865334 8.559621 9.992169 10.574413 9.493085 10.785098 11.691451 2.509312 2.554371 1.786604 0.000000 8.319666 5.834972 8.900663 9.168911 3.433435 4.558801 6.609808 2.199087 3.505355 1.106561 3.951588 2.173278 5.566688 8.513473 8.407558 9.155134 9.597736 8.975971 9.669002 10.475978 2.509372 2.554785 3.833209 4.363777 0.000000 7.473047 4.627000 7.879305 8.572909 2.750505 4.014723 5.954017 2.181573 2.809612 1.106468 3.354979 2.165448 4.708630 7.503484 7.159409 8.298046 8.463545 7.680703 8.736764 9.318925 3.095855 2.508142 2.633562 3.831200 1.787477 0.000000 5.665787 3.416929 5.389107 6.804761 2.104824 2.594666 4.391306 3.507630 2.193303 3.932388 1.102899 3.418811 3.247721 6.585348 6.421299 7.764585 8.613715 7.537823 8.695573 9.882475 3.852735 4.353997 2.474324 2.541521 4.980130 4.144991 0.000000 6.483320 4.544150 6.518615 7.317697 2.160383 2.741641 4.893207 2.841039 2.188223 3.390996 1.121409 2.801325 3.956804 7.513200 7.584876 8.510696 9.596954 8.690472 9.498147 10.875111 2.670588 3.850108 3.092364 2.482031 4.209450 4.065351 1.801641 0.000000 6.632915 4.763768 7.260644 7.259593 2.160752 2.734811 4.804273 2.835806 3.386685 2.186045 2.801802 1.122348 4.027019 7.267391 7.485800 7.924828 8.958431 8.355632 8.744897 10.101564 2.663469 3.845209 4.063994 4.203312 2.481324 3.091543 3.789046 2.643343 0.000000 5.929525 3.861380 6.726375 6.698756 2.105344 2.579107 4.226608 3.505986 3.932446 2.192201 3.421366 1.103510 3.378168 6.126747 6.230903 6.701708 7.437485 6.907549 7.328316 8.475128 3.848710 4.353116 4.149192 4.979118 2.539146 2.476658 4.203559 3.788830 1.800925 0.000000 4.267706 3.262470 4.822118 4.844884 2.118879 1.031702 2.492941 4.645483 4.242426 4.213590 2.807746 2.763904 2.113864 5.357727 5.811328 6.144043 7.621114 6.964982 7.241123 8.987952 4.652773 5.736483 4.720623 4.939456 4.897657 4.692554 3.058100 2.716280 2.672112 2.990298 0.000000 2.411049 3.282978 3.491321 2.593744 3.966787 2.567897 1.026687 6.782753 6.295417 6.105569 4.861875 4.617768 2.171371 3.675996 4.576805 4.244628 6.187471 5.771295 5.516062 7.641963 6.906635 7.836165 6.534006 7.028709 6.734914 6.342936 4.781754 4.938995 4.688422 4.355629 2.307729 0.000000 2.961209 2.512259 2.880822 4.488583 5.371371 4.768194 3.615015 7.904523 7.030602 7.238994 6.175458 6.408742 3.418427 2.174687 1.092675 3.460227 3.469961 2.197107 3.933793 4.748203 8.608153 8.609021 6.516438 7.783725 8.105708 6.748076 5.654156 6.984159 7.206967 6.080419 5.519205 4.610381 0.000000 2.904095 5.113941 4.301760 2.545180 7.130974 5.979036 3.836471 9.946038 9.500398 8.926046 8.290889 7.638245 4.893309 2.174788 3.460435 1.094679 3.469501 3.930257 2.199255 4.749355 10.325443 10.858487 9.377509 10.371873 9.453156 8.770561 8.100089 8.674594 8.018455 6.936600 6.140289 4.032067 4.346044 0.000000 5.007733 4.515646 5.230119 6.236521 7.107071 6.726507 5.672817 9.317190 8.668189 8.427670 8.087752 7.834774 5.473780 3.396796 2.166668 3.931745 2.180667 1.095730 3.439556 2.756395 10.153581 9.852780 7.979825 9.517567 9.137687 7.706334 7.728670 8.997331 8.759908 7.281056 7.544502 6.594871 2.524721 5.025954 0.000000 4.980104 6.334719 6.139867 5.030560 8.499004 7.619492 5.810383 11.081574 10.753137 9.891098 9.785392 8.846965 6.488211 3.401841 3.937599 2.169766 2.180759 3.440126 1.095964 2.756431 11.624767 11.847571 10.432491 11.715313 10.325351 9.504057 9.653829 10.351213 9.417199 7.985576 7.997320 6.197279 5.029720 2.530174 4.346924 0.000000 6.690621 6.487422 7.302675 7.547276 8.761731 8.397445 7.284970 10.826732 10.459390 9.695135 9.945895 9.153751 7.251324 4.829030 4.108778 4.614369 2.179711 2.716905 3.426416 1.103668 11.654884 11.306982 9.794147 11.412520 10.184261 8.938862 9.775813 10.818593 10.052977 8.374965 9.147992 8.046885 4.829524 5.580172 2.511492 3.750930 0.000000 6.640723 7.210673 7.211338 7.260313 9.720661 9.135182 7.624485 12.045604 11.565805 10.954270 10.873638 10.233014 7.872561 4.802588 4.344870 4.345792 2.172328 3.075377 3.079662 1.107324 12.811069 12.621100 10.960831 12.482052 11.492825 10.286397 10.597732 11.677526 11.050130 9.465624 9.783342 8.324504 5.197041 5.193705 3.184396 3.189348 1.780340 0.000000 6.683414 7.088207 7.588987 7.168565 9.261224 8.708865 7.331954 11.494152 11.230913 10.252438 10.557998 9.529807 7.590565 4.831783 4.619417 4.108670 2.180814 3.429581 2.715707 1.103750 12.211288 12.072802 10.703871 12.227884 10.645531 9.628772 10.458989 11.308971 10.298746 8.639541 9.308159 7.918475 5.578560 4.836709 3.752970 2.510514 1.787938 1.780641 0.000000 C13H19N3O3S 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 0 278.2223999999998 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,12,17,14,13,6,7,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:39SO1O1O1NNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s1;;s8;s8;s5s9;s5s10;s2s6s7;s1;s14;s14;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5010201 0.1383976 0.1203288 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= 13203 NPrTT= 66179 LenC2= 10935 LenP2D= 33653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.62D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1292.58242122699 -1291.75350662972 0.828914597266 -1292.82967301968 -1.076166389955 -1292.67912384735 0.150549172326 -1293.20570557573 -0.526581728385 -1293.32524055021 -0.119534974473 -1293.35546088329 -0.030220333082 -1293.36214542791 -0.006684544623 -1293.36309936865 -0.000953940737 -1293.36323917232 -0.000139803672 -1293.36325178781 -0.000012615484 -1293.36303954916 0.000212238641 -1293.36303985387 -0.000000304707 -1293.36303976652 0.000000087352 -1293.36304108445 -0.000001317926 -1293.36304153414 -0.000000449698 -1293.36304154994 -0.000000015796 -1293.36304155298 -0.000000003040 -1293.36304155337 -0.000000000391 -1293.36304155343 -0.000000000055 -1293.36304155344 -0.000000000015 -1293.36304155 21 1.288003883991e+03 -6.416124566642e+03 2.143689673489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 4160749568 MDV= 3699027770 LenX= 3699027770 LenY= 3698966813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.18D+02 5.12D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.25D+02 2.83D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 8.50D-01 1.52D-01. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 6.52D-04 2.74D-03. 80 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.43D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 5.70D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.71D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.592 18.833 196.404 -13.533 12.328 164.765 347.474 32.372 364.653 -41.849 52.455 381.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2168.800S Tue Jun 6 21:06:42 2017 -88.31358 -18.76955 -18.76629 -18.73571 -14.05286 -14.04232 -14.03383 -10.03825 -9.95944 -9.93797 -9.93342 -9.93011 -9.92910 -9.92681 -9.92468 -9.92240 -9.90540 -9.89983 -9.89893 -9.89797 -7.90352 -5.92311 -5.92242 -5.92049 -0.98759 -0.96628 -0.91268 -0.88600 -0.83871 -0.80583 -0.77866 -0.73179 -0.70977 -0.69809 -0.69059 -0.66497 -0.61977 -0.59013 -0.57185 -0.57151 -0.55729 -0.53675 -0.52920 -0.50471 -0.49391 -0.47907 -0.45208 -0.43908 -0.42553 -0.42280 -0.41604 -0.40517 -0.39776 -0.39655 -0.38769 -0.38550 -0.38158 -0.37932 -0.36551 -0.36039 -0.35416 -0.34694 -0.33746 -0.33356 -0.31894 -0.31194 -0.29209 -0.28791 -0.28506 -0.26837 -0.25350 -0.25047 -0.24791 -0.24404 -0.23813 -0.23249 -0.22503 -0.21724 -0.19118 -0.09210 -0.07485 -0.05633 -0.02537 -0.01338 0.00572 0.02645 0.03756 0.07530 0.08028 0.08323 0.08722 0.09179 0.09987 0.10259 0.11106 0.11825 0.12019 0.12751 0.14132 0.14228 0.14652 0.14932 0.15300 0.15835 0.15875 0.16831 0.16987 0.18155 0.18359 0.19330 0.19491 0.19571 0.20572 0.20669 0.21073 0.21750 0.21930 0.23539 0.25115 0.25529 0.26423 0.27336 0.27855 0.29140 0.29581 0.29827 0.30346 0.30753 0.31917 0.32586 0.33569 0.33818 0.34165 0.34438 0.35059 0.35556 0.35804 0.36753 0.37004 0.37758 0.39209 0.39292 0.39835 0.40927 0.41363 0.41963 0.42086 0.43425 0.44811 0.44992 0.46245 0.46920 0.47678 0.48529 0.49389 0.50192 0.50911 0.51984 0.52943 0.54522 0.57334 0.58305 0.60589 0.60784 0.61517 0.62504 0.64071 0.64925 0.66733 0.68029 0.71463 0.72374 0.72966 0.73679 0.76237 0.77709 0.78925 0.79334 0.80901 0.81880 0.82763 0.83541 0.84958 0.87016 0.88580 0.89738 0.92093 0.93433 0.94475 0.95223 0.95736 0.96611 0.99049 0.99679 1.00523 1.01088 1.02985 1.03290 1.05955 1.07702 1.08009 1.08543 1.10089 1.10487 1.12622 1.13106 1.16238 1.17695 1.18730 1.21040 1.22653 1.25765 1.26528 1.32964 1.34296 1.40199 1.43215 1.43443 1.44520 1.54516 1.58079 1.70566 5.05187 5.08834 5.13424 7.37904 22.27488 22.34192 22.48504 22.51375 22.55596 22.56834 22.59661 22.59785 22.63893 22.65794 22.66240 22.68604 22.76388 31.42325 31.47780 31.53000 41.42810 41.45250 41.55362 191.61933 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 S O O O N N N 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 1.006226 -0.258625 -0.487722 -0.552436 -0.002099 -0.386850 -0.684599 -0.401284 -0.387639 -0.385033 -0.373695 -0.378357 0.408814 -0.051562 -0.175313 -0.261016 0.453665 -0.380989 -0.366752 -0.800346 0.190019 0.220145 0.220920 0.199438 0.198016 0.218630 0.246766 0.172425 0.171604 0.236630 0.264504 0.338454 0.305363 0.290592 0.245057 0.243387 0.231643 0.243350 0.228667 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 S O O O N N N C C C C C C C C C C C C C 1.006226 -0.258625 -0.487722 -0.552436 -0.002099 -0.122346 -0.346146 0.008881 0.032719 0.031613 0.045497 0.029878 0.408814 -0.051562 0.130049 0.029576 0.453665 -0.135931 -0.123365 -0.096686 0.00000 -1.00249821e+00 1.59138266e+00 -1.39555942e+00 2.41591843e+02 1.88331550e+01 1.96404447e+02 -1.35333999e+01 1.23284056e+01 1.64765435e+02 -18.2233 -8.9326 -0.0020 -0.0012 -0.0011 3.1632 5.9105 15.3221 22.4286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3056 13.2938 20.0086 30.6645 39.5357 57.4699 80.3224 98.1356 119.0359 133.9654 153.4432 188.7929 211.7542 225.4590 228.6418 245.3139 288.6765 309.5107 325.0965 346.5585 375.5882 382.3273 386.0673 389.7314 405.2683 418.5031 446.1400 456.1165 504.4105 514.3528 549.3059 584.6057 621.3820 666.8999 688.6545 704.6242 733.9510 775.7333 792.2862 803.6596 812.3125 820.6257 841.3912 853.6689 861.0131 911.9065 951.7745 954.9202 962.5867 968.7877 978.6305 990.4795 991.9766 1015.4186 1046.4285 1049.0573 1051.0668 1075.9093 1089.8876 1115.8775 1121.2201 1132.0576 1150.9801 1183.6362 1187.5100 1218.3349 1238.9723 1260.5081 1266.5754 1281.2588 1300.3237 1312.3569 1328.8263 1341.3834 1345.7381 1351.8269 1360.1990 1383.4815 1393.4838 1398.2431 1452.6426 1461.7896 1463.2082 1466.4831 1471.0635 1472.1407 1474.9846 1475.9392 1492.6022 1593.3470 1595.5891 1637.9436 2835.6515 2850.8200 2970.2852 2980.3720 2994.4445 2995.6825 3040.7098 3053.8444 3057.9455 3062.4873 3063.1190 3067.8511 3093.1457 3136.5950 3141.6351 3163.8888 3186.2974 3358.8704 3497.3106 3.7788 1.3533 1.8794 5.1438 4.1244 4.9366 6.6145 4.9116 7.1972 6.7419 5.1489 4.8382 4.2578 1.8325 8.3064 7.5744 5.1963 3.4968 2.5522 1.3737 4.6901 2.1133 3.8176 2.8586 2.8498 8.4107 2.6112 3.6056 2.6715 1.5411 2.3285 5.0215 6.9192 4.3888 7.6929 3.1712 6.7276 5.0077 4.1118 1.4413 4.4345 1.7383 1.2615 2.6864 1.4785 2.2568 1.3808 7.6762 1.3150 4.6081 1.3805 3.0590 1.8570 2.7522 1.9890 1.5940 2.4134 1.3966 2.2394 2.7143 1.3052 2.0720 1.2641 2.3602 1.1479 3.0566 2.1449 1.2785 1.2369 1.3848 1.2567 1.8404 1.2751 1.3953 1.4585 1.4380 1.3914 7.9311 2.6920 1.2199 1.0891 1.1588 1.0915 1.0809 1.1298 2.1688 1.0729 1.1512 1.3619 6.0333 6.9887 8.7253 1.0712 1.0700 1.0639 1.0391 1.0615 1.0606 1.0960 1.0966 1.0954 1.0982 1.0945 1.0950 1.1001 1.0892 1.0906 1.0958 1.0952 1.0754 1.0786 0.0001 0.0001 0.0004 0.0028 0.0038 0.0096 0.0251 0.0279 0.0601 0.0713 0.0714 0.1016 0.1125 0.0549 0.2558 0.2686 0.2551 0.1974 0.1589 0.0972 0.3898 0.1820 0.3352 0.2558 0.2758 0.8679 0.3062 0.4420 0.4005 0.2402 0.4140 1.0111 1.5741 1.1501 2.1495 0.9277 2.1352 1.7755 1.5207 0.5485 1.7240 0.6897 0.5262 1.1534 0.6458 1.1057 0.7369 4.1241 0.7179 2.5482 0.7790 1.7682 1.0766 1.6719 1.2832 1.0336 1.5709 0.9525 1.5672 1.9913 0.9667 1.5645 0.9867 1.9482 0.9537 2.6731 1.9399 1.1969 1.1691 1.3394 1.2520 1.8675 1.3266 1.4792 1.5563 1.5483 1.5167 8.9440 3.0798 1.4053 1.3540 1.4589 1.3768 1.3695 1.4405 2.7692 1.3753 1.4775 1.7877 9.0245 10.4831 13.7921 5.0747 5.1236 5.5304 5.4381 5.6080 5.6077 5.9706 6.0256 6.0353 6.0687 6.0505 6.0720 6.2011 6.3137 6.3421 6.4630 6.5514 7.1486 7.7730 1.1555 1.6277 0.1490 0.0004 0.5425 2.1557 2.6019 7.9028 2.8775 3.1649 0.7662 0.8428 8.2742 1.0899 9.6819 3.9769 9.9361 5.0804 1.4524 4.0330 13.4129 2.5628 2.8643 17.6895 0.1369 53.0452 19.5857 46.3565 50.1671 155.5232 57.5100 30.4385 0.6974 116.3219 45.8336 4.2158 33.1933 14.0336 6.2292 0.0465 133.2470 20.0134 10.0602 5.5391 4.4400 6.4314 1.4953 62.0854 5.7493 14.2341 1.3186 4.1433 3.7794 83.6104 5.4976 23.1271 24.8641 3.7789 103.4734 3.2226 9.0359 140.6116 3.6235 15.7037 8.5503 3.2897 4.5891 2.5263 11.4543 28.1810 3.5881 321.5746 3.8106 0.6340 5.0874 0.8750 10.3664 1.6626 12.3852 16.0452 7.9592 13.1734 10.8479 0.9902 19.1734 24.9091 14.1610 40.1284 102.4650 16.1365 0.5388 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