Gaussian 09 GINC-KIMIK2032 CBGUSER 000113163 EM64L-G09RevD.01 8-Aug-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 408.32439999999974 0 1 AuxInfo=1/0/N:26,27,24,25,21,22,17,20,28,23,19,14,13,18,16,15,12,11,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1,25.1,26.1/rA:40SSOOO1O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;;;s13;s10s13;s1s14;s13;s11s15;s2s17;s16s19;s14;s18s21;s9;s23;s23;s24;s25;s12s26s27;s17;s20;s21;s22;s24;s25;s3;s26;s27;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2412.inp" -scrdir="/scratch/" chk=000113163.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113163 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 4 9 9 9 10 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 3 5 6 16 4 7 8 19 35 38 10 11 23 15 18 28 39 40 14 15 17 16 21 18 20 19 29 22 20 30 22 31 32 24 25 26 33 27 34 28 36 28 37 1.6314 1.4517 1.4509 1.7593 1.6349 1.4558 1.4548 1.7458 0.9862 0.9861 1.3344 1.3342 1.3932 1.3449 1.343 1.4103 1.0113 1.0113 1.4257 1.4264 1.4088 1.4025 1.4275 1.4691 1.3995 1.3918 1.0867 1.4056 1.3944 1.0857 1.409 1.0849 1.083 1.3897 1.3898 1.395 1.0866 1.3949 1.0865 1.3948 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 28 28 39 14 14 15 13 13 16 10 10 13 1 1 14 13 13 19 11 11 15 2 2 17 16 16 19 14 14 22 18 18 21 9 9 24 23 23 26 23 23 27 24 24 28 25 25 28 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 6 16 6 16 16 7 8 19 8 19 19 35 38 11 23 23 15 18 39 40 40 15 17 17 16 21 21 13 18 18 14 20 20 19 29 29 15 22 22 17 20 20 19 30 30 22 31 31 21 32 32 24 25 25 26 33 33 27 34 34 28 36 36 28 37 37 26 27 27 107.3281 108.4558 104.7787 121.1917 107.4993 106.4508 106.9448 108.0782 105.2398 120.6429 107.9975 106.9561 115.4569 115.3837 119.3427 120.3213 120.3359 102.3129 102.1772 120.0317 120.0385 119.9295 115.0009 121.344 123.6552 117.3482 121.7892 120.8626 130.2833 107.9035 121.8132 122.8441 115.9538 121.2021 119.485 119.7721 120.7414 108.2638 129.3965 122.3397 119.9837 119.9745 120.0418 120.5789 120.8889 118.5269 124.3037 122.2924 113.3131 114.7532 123.1649 122.0767 119.6363 119.6226 120.7411 119.6238 122.7417 117.6346 119.6341 122.7512 117.6148 120.0048 119.3301 120.6652 119.9958 119.3375 120.6667 119.9974 120.0021 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 16 3 3 5 5 6 6 7 8 19 4 4 7 7 8 8 11 23 10 23 10 10 11 11 9 9 9 9 39 39 40 40 15 15 17 17 14 14 17 17 14 14 15 15 13 13 21 21 13 13 16 16 10 10 13 13 1 1 14 14 13 13 29 29 11 11 15 15 2 2 17 17 14 14 31 31 9 9 25 25 9 9 24 24 23 23 33 33 23 23 34 34 24 24 36 36 25 25 37 37 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 3 3 16 16 16 16 16 16 4 4 4 19 19 19 19 19 19 10 10 11 11 23 23 23 23 15 15 18 18 28 28 28 28 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 35 35 35 14 20 14 20 14 20 38 38 38 17 20 17 20 17 20 15 15 18 18 24 25 24 25 13 18 15 22 26 27 26 27 16 21 16 21 10 18 10 18 19 29 19 29 1 20 1 20 22 31 22 31 11 22 11 22 19 30 19 30 2 20 2 20 21 32 21 32 16 30 16 30 18 32 18 32 26 33 26 33 27 34 27 34 28 36 28 36 28 37 28 37 12 27 12 27 12 26 12 26 -52.3875 175.0753 61.6967 69.9917 -110.0004 -176.0447 3.9633 -44.7973 135.2106 -52.9213 175.7832 61.7731 -89.9962 90.0514 23.9653 -155.9871 155.2129 -24.7395 0.0225 179.9562 -0.0305 -179.9641 -0.002 179.9837 179.9311 -0.0833 -179.9837 -0.0044 0.0238 179.9977 -0.1038 179.9249 -179.9176 0.1111 -179.9968 -0.0192 -0.0105 179.967 179.9974 0.0205 0.0115 -179.9654 0.001 179.5705 179.986 -0.4445 -179.9861 0.0056 0.0362 -179.9722 0.0049 176.3049 179.9816 -3.7183 -0.013 -179.9891 179.9685 -0.0077 -179.9989 0.8485 0.0089 -179.1437 -179.9387 0.0137 0.4961 -179.5515 -179.9782 0.8416 -0.0074 -179.1876 179.9336 -0.8941 -0.0187 179.1535 0.0089 179.199 -176.5857 2.6044 179.9911 -0.0078 0.0056 -179.9933 -179.9817 0.0012 0.0039 179.9867 -0.0123 -179.9944 179.9866 0.0045 -0.0066 179.9841 -179.9904 0.0004 -179.9617 0.0096 0.0201 179.9914 179.9713 -0.0001 -0.0194 -179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 20100 NPrTT= 103000 LenC2= 15231 LenP2D= 46477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.05D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00169 0.00261 0.00918 0.01555 0.01555 0.01655 0.01679 0.01760 0.01778 0.01810 0.01825 0.01872 0.01896 0.01924 0.01967 0.01991 0.01997 0.02021 0.02085 0.02094 0.02109 0.02151 0.02156 0.02156 0.02157 0.02170 0.02187 0.02193 0.02216 0.02259 0.03719 0.04141 0.08479 0.09888 0.10546 0.11859 0.13390 0.15062 0.15861 0.15919 0.15980 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16012 0.16106 0.16223 0.17303 0.18880 0.21531 0.21580 0.22000 0.22600 0.23004 0.23594 0.24025 0.24211 0.24555 0.24903 0.25000 0.25000 0.25007 0.25024 0.25043 0.25197 0.27234 0.28754 0.29059 0.30741 0.32890 0.35154 0.35160 0.35196 0.35213 0.35218 0.35324 0.35529 0.35633 0.37960 0.39023 0.40168 0.41157 0.42211 0.42335 0.42872 0.43372 0.43779 0.44179 0.44665 0.45263 0.45624 0.45749 0.45759 0.46254 0.46482 0.46495 0.46680 0.47245 0.47273 0.49585 0.50240 0.50320 0.51565 0.51913 0.55148 0.58104 0.62130 0.90116 0.94197 0.95186 RFO step: Lambda=-1.42335250D-07. 1 2 0.00075096 0.00000037 0.00000021 0.00000005 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 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 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 3.50950 3.05357 3.05817 3.57599 3.50773 3.05466 3.05510 3.53427 1.89310 1.89295 2.61386 2.61273 2.69481 2.59995 2.60684 2.62589 1.92044 1.92039 2.75044 2.71276 2.68544 2.69911 2.74027 2.71287 2.63170 2.62722 2.06908 2.69955 2.66701 2.07095 2.62640 2.06416 2.06617 2.67724 2.67719 2.64908 2.06512 2.64927 2.06517 2.69964 2.07128 2.69969 2.07132 1.91591 1.88259 1.65576 2.08621 1.89751 1.97648 1.90574 1.89369 1.65963 2.11236 1.91398 1.92414 1.87796 1.88132 2.03266 2.12399 2.12654 1.78596 1.78689 2.11099 2.11117 2.06102 2.03484 2.11039 2.13793 2.01359 2.10229 2.16729 2.25017 1.91257 2.12044 2.11917 1.97843 2.18559 2.07001 2.09782 2.11525 1.90669 2.26353 2.11296 2.06309 2.05599 2.16408 2.02266 2.12674 2.13359 2.12708 2.07259 2.08345 2.06875 2.10136 2.11307 2.09132 2.08938 2.10248 2.08909 2.08518 2.10892 2.08952 2.08316 2.11051 2.10803 2.08601 2.08914 2.10752 2.08663 2.08904 2.10648 2.10697 2.06973 1.17024 -1.12963 3.12316 1.23451 -1.90897 -3.08013 0.05958 -0.71708 2.42262 1.29192 -1.04314 -3.02125 -1.64132 1.50899 0.32173 -2.81114 2.68947 -0.44340 -0.00006 3.14107 0.00023 -3.14090 -0.00106 3.14089 3.14004 -0.00119 -3.14108 -0.00014 -0.00030 3.14103 -0.00182 3.13960 -3.14014 0.00128 3.13949 -0.00658 0.00604 -3.14004 -3.13866 0.00365 -0.00535 3.13696 -0.00723 -3.13336 -3.14019 0.01686 3.13210 -0.00738 -0.00483 3.13889 0.00620 -3.12315 -3.14028 0.01355 0.00029 -3.14106 3.14129 -0.00007 -3.13038 -0.00972 0.00924 3.12990 -3.12275 0.00954 0.00322 3.13551 3.14123 -0.00318 -0.00065 3.13812 3.12209 0.00152 -0.01023 -3.13080 -0.00241 -3.14116 3.12687 -0.01188 -3.14138 -0.00041 -0.00015 3.14082 3.14139 0.00000 0.00016 -3.14123 0.00013 3.14109 -3.14084 0.00013 -0.00013 -3.14136 3.14125 0.00002 3.14132 -0.00010 0.00036 -3.14107 -3.14132 0.00011 -0.00009 3.14134 -0.00005 -0.00016 0.00004 -0.00003 0.00001 -0.00007 0.00010 -0.00011 0.00000 0.00001 0.00003 0.00003 0.00001 0.00003 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00007 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00014 -0.00005 -0.00013 0.00002 -0.00010 0.00005 -0.00027 -0.00008 -0.00033 -0.00013 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00030 -0.00032 -0.00003 -0.00018 -0.00013 -0.00021 0.00003 -0.00053 -0.00001 0.00000 0.00009 0.00011 0.00007 0.00011 0.00019 -0.00003 0.00000 0.00000 -0.00006 0.00003 -0.00004 0.00013 -0.00003 -0.00013 -0.00008 0.00006 0.00000 -0.00002 0.00005 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00008 -0.00003 -0.00018 -0.00001 0.00004 0.00007 -0.00046 0.00014 0.00041 0.00018 0.00007 -0.00028 0.00020 -0.00015 0.00011 -0.00005 -0.00006 -0.00011 -0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00006 -0.00002 -0.00001 0.00002 -0.00011 0.00008 0.00004 0.00003 0.00010 -0.00013 0.00005 -0.00008 0.00002 0.00007 -0.00004 -0.00002 0.00011 0.00009 -0.00020 0.00022 0.00000 -0.00023 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00012 -0.00012 0.00057 0.00063 0.00059 0.00065 0.00067 0.00073 -0.00090 -0.00087 -0.00076 0.00119 0.00123 0.00088 0.00091 0.00094 0.00097 -0.00013 -0.00014 0.00012 0.00013 -0.00024 -0.00019 -0.00025 -0.00021 0.00016 0.00008 -0.00006 -0.00012 0.00010 0.00010 -0.00003 -0.00004 0.00047 -0.00001 0.00039 -0.00009 -0.00016 -0.00007 -0.00008 0.00001 -0.00050 -0.00001 -0.00058 -0.00009 -0.00020 -0.00027 0.00029 0.00023 0.00020 0.00023 -0.00032 -0.00029 -0.00002 0.00004 -0.00009 -0.00004 0.00019 -0.00018 0.00025 -0.00011 0.00052 0.00049 0.00003 -0.00001 0.00029 0.00004 0.00022 -0.00003 -0.00039 -0.00003 -0.00035 0.00001 -0.00030 -0.00005 -0.00033 -0.00008 0.00006 0.00005 0.00002 0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 3.50920 3.05325 3.05814 3.57581 3.50760 3.05444 3.05513 3.53374 1.89310 1.89296 2.61395 2.61283 2.69488 2.60005 2.60703 2.62586 1.92044 1.92039 2.75039 2.71279 2.68540 2.69924 2.74023 2.71274 2.63163 2.62727 2.06908 2.69953 2.66705 2.07098 2.62643 2.06417 2.06617 2.67724 2.67717 2.64908 2.06512 2.64927 2.06517 2.69966 2.07129 2.69971 2.07132 1.91598 1.88257 1.65558 2.08620 1.89755 1.97654 1.90527 1.89383 1.66004 2.11253 1.91405 1.92386 1.87816 1.88117 2.03277 2.12394 2.12648 1.78585 1.78675 2.11100 2.11118 2.06100 2.03483 2.11046 2.13787 2.01357 2.10229 2.16732 2.25006 1.91265 2.12048 2.11920 1.97852 2.18546 2.07006 2.09774 2.11527 1.90676 2.26349 2.11293 2.06319 2.05608 2.16388 2.02287 2.12674 2.13336 2.12707 2.07260 2.08345 2.06876 2.10139 2.11303 2.09129 2.08936 2.10253 2.08906 2.08519 2.10894 2.08949 2.08317 2.11052 2.10804 2.08602 2.08913 2.10752 2.08664 2.08902 2.10648 2.10698 2.06973 1.17014 -1.12975 3.12305 1.23508 -1.90834 -3.07954 0.06023 -0.71641 2.42335 1.29102 -1.04402 -3.02202 -1.64013 1.51022 0.32261 -2.81023 2.69041 -0.44242 -0.00019 3.14093 0.00035 -3.14077 -0.00130 3.14070 3.13979 -0.00140 -3.14092 -0.00006 -0.00036 3.14091 -0.00172 3.13970 -3.14018 0.00124 3.13996 -0.00659 0.00643 -3.14012 -3.13883 0.00358 -0.00543 3.13697 -0.00773 -3.13337 -3.14078 0.01677 3.13189 -0.00765 -0.00454 3.13911 0.00641 -3.12292 -3.14060 0.01326 0.00028 -3.14102 3.14120 -0.00010 -3.13019 -0.00990 0.00949 3.12979 -3.12223 0.01003 0.00325 3.13550 3.14152 -0.00314 -0.00043 3.13809 3.12170 0.00149 -0.01059 -3.13079 -0.00271 -3.14121 3.12654 -0.01196 -3.14132 -0.00036 -0.00013 3.14083 3.14132 -0.00004 0.00014 -3.14123 0.00013 3.14107 -3.14083 0.00012 -0.00014 -3.14136 3.14123 0.00000 3.14130 -0.00013 0.00035 -3.14107 -3.14129 0.00013 -0.00007 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000021 0.004078 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.279620e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 10 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 3 5 6 16 4 7 8 19 35 38 10 11 23 15 18 28 39 40 14 15 17 16 21 18 20 19 29 22 20 30 22 31 32 24 25 26 33 27 34 28 36 28 37 1.8571 1.6159 1.6183 1.8923 1.8562 1.6165 1.6167 1.8703 1.0018 1.0017 1.3832 1.3826 1.426 1.3758 1.3795 1.3896 1.0163 1.0162 1.4555 1.4355 1.4211 1.4283 1.4501 1.4356 1.3926 1.3903 1.0949 1.4285 1.4113 1.0959 1.3898 1.0923 1.0934 1.4167 1.4167 1.4018 1.0928 1.4019 1.0928 1.4286 1.0961 1.4286 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 28 28 39 14 14 15 13 13 16 10 10 13 1 1 14 13 13 19 11 11 15 2 2 17 16 16 19 14 14 22 18 18 21 9 9 24 23 23 26 23 23 27 24 24 28 25 25 28 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 6 16 6 16 16 7 8 19 8 19 19 35 38 11 23 23 15 18 39 40 40 15 17 17 16 21 21 13 18 18 14 20 20 19 29 29 15 22 22 17 20 20 19 30 30 22 31 31 21 32 32 24 25 25 26 33 33 27 34 34 28 36 36 28 37 37 26 27 27 109.7734 107.8647 94.8681 119.5308 108.7193 113.2437 109.1907 108.5004 95.0899 121.0291 109.6628 110.2452 107.5993 107.7918 116.4628 121.6954 121.8419 102.3279 102.3814 120.951 120.9611 118.0876 116.5875 120.9163 122.4944 115.3701 120.4526 124.1767 128.9255 109.5824 121.492 121.4196 113.3554 125.2249 118.6029 120.196 121.1951 109.2455 129.6909 121.0635 118.2061 117.7993 123.9925 115.8898 121.8533 122.2456 121.8727 118.7508 119.3728 118.5305 120.3991 121.0702 119.8236 119.7129 120.4635 119.6958 119.4719 120.8323 119.7206 119.356 120.9233 120.7813 119.5198 119.6989 120.7518 119.5552 119.693 120.6924 120.7206 118.587 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 16 3 3 5 5 6 6 7 8 19 4 4 7 7 8 8 11 23 10 23 10 10 11 11 9 9 9 9 39 39 40 40 15 15 17 17 14 14 17 17 14 14 15 15 13 13 21 21 13 13 16 16 10 10 13 13 1 1 14 14 13 13 29 29 11 11 15 15 2 2 17 17 14 14 31 31 9 9 25 25 9 9 24 24 23 23 33 33 23 23 34 34 24 24 36 36 25 25 37 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 3 3 3 16 16 16 16 16 16 4 4 4 19 19 19 19 19 19 10 10 11 11 23 23 23 23 15 15 18 18 28 28 28 28 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 35 35 35 14 20 14 20 14 20 38 38 38 17 20 17 20 17 20 15 15 18 18 24 25 24 25 13 18 15 22 26 27 26 27 16 21 16 21 10 18 10 18 19 29 19 29 1 20 1 20 22 31 22 31 11 22 11 22 19 30 19 30 2 20 2 20 21 32 21 32 16 30 16 30 18 32 18 32 26 33 26 33 27 34 27 34 28 36 28 36 28 37 28 37 12 27 12 27 12 26 12 67.0499 -64.7229 178.9441 70.732 -109.3761 -176.4783 3.4136 -41.0858 138.806 74.0216 -59.7678 -173.1051 -94.041 86.4588 18.4338 -161.0664 154.0956 -25.4047 -0.0033 179.9703 0.0132 -179.9603 -0.0609 179.9597 179.9113 -0.0681 -179.9706 -0.008 -0.0172 179.9677 -0.1044 179.8858 -179.917 0.0732 179.8795 -0.3772 0.3459 -179.9109 -179.8323 0.2091 -0.3066 179.7347 -0.4143 -179.5284 -179.9198 0.9661 179.4559 -0.4226 -0.2766 179.845 0.3554 -178.9432 -179.925 0.7764 0.0168 -179.9697 179.9827 -0.0038 -179.3574 -0.5569 0.5296 179.3301 -178.9204 0.5464 0.1845 179.6513 179.9791 -0.1824 -0.0375 179.801 178.8825 0.0872 -0.5863 -179.3816 -0.1378 -179.9752 179.1565 -0.6809 -179.988 -0.0234 -0.0087 179.9559 179.9882 -0.0002 0.0089 -179.9795 0.0073 179.9713 -179.9568 0.0073 -0.0077 -179.9869 179.9805 0.0013 179.9845 -0.006 0.0205 -179.97 -179.9843 0.0062 -0.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 408.32439999999974 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9.536082 7.848048 9.635743 8.253238 10.664872 9.832104 7.051731 9.326841 2.459720 2.857829 3.735942 3.729478 5.382228 6.635183 4.186322 7.818000 5.647751 4.592477 7.018775 8.040557 6.871227 6.015425 1.416735 0.000000 9.704484 9.391458 9.642452 9.779194 11.074590 9.675671 8.890322 10.782383 2.458318 3.734443 2.858199 3.729582 6.016826 6.891358 4.588418 8.270393 6.791202 4.190154 8.165279 8.875439 6.599071 5.389132 1.416706 2.459542 0.000000 10.935629 9.066178 11.007633 9.436907 12.064899 11.205261 8.142780 10.556763 3.739145 4.259465 4.891417 2.449133 6.783010 8.033267 5.580088 9.219274 7.000116 5.891439 8.355791 9.417530 8.223356 7.296402 2.437214 1.401834 2.829454 0.000000 11.082776 10.429503 11.013664 10.795468 12.428278 11.068583 9.776685 11.861007 3.738514 4.890536 4.259956 2.449500 7.296385 8.246059 5.887618 9.605619 7.950522 5.584121 9.338636 10.138993 7.997813 6.790158 2.437583 2.830017 1.401935 2.456605 0.000000 11.668970 10.307523 11.662790 10.664574 12.908015 11.794830 9.466154 11.782509 4.260806 5.125201 5.125904 1.389561 7.650928 8.774082 6.327033 10.054887 8.065363 6.331060 9.447404 10.406595 8.744440 7.654858 2.834776 2.460843 2.460594 1.428586 1.428614 0.000000 5.781125 2.929091 6.261345 3.636985 6.404551 6.639034 2.660443 4.395052 4.169471 2.787842 4.901888 8.696804 2.187104 3.494863 2.755736 3.893301 1.094909 4.185228 2.169914 3.461376 4.706621 4.994474 5.104372 4.984531 6.468873 6.270733 7.503679 7.442369 0.000000 2.838180 2.959105 3.845009 3.515334 2.428029 4.225545 4.455609 2.749905 7.514883 6.372830 7.526785 12.808380 3.956525 3.494415 5.391218 2.179750 3.466366 6.230745 2.200741 1.095899 4.722984 5.956758 8.808734 9.090510 9.970703 10.457179 11.230033 11.475073 4.365539 0.000000 2.788589 6.759431 2.886263 7.170928 4.402481 2.392527 7.629037 7.288502 5.549423 5.281020 4.670334 11.122882 3.500750 2.195369 3.925234 2.786889 4.694313 3.416362 4.914237 4.177726 1.092308 2.148024 6.944511 7.937924 7.526857 9.277331 8.928755 9.744021 5.652723 4.879034 0.000000 5.238224 8.054792 5.085970 8.458706 6.840662 4.751064 8.520425 8.921390 4.123691 4.491964 2.865256 9.252878 4.015902 3.478121 3.483275 4.706322 5.436862 2.194744 6.212048 5.963996 2.166925 1.093367 5.319939 6.568188 5.533569 7.756439 6.903580 7.926027 6.070800 6.883153 2.489941 0.000000 9.086421 6.892849 9.262545 7.318283 10.096493 9.518475 6.018264 8.387925 2.678890 2.504140 4.059144 4.620441 4.868263 6.229994 3.877846 7.287757 4.892511 4.614651 6.221848 7.345988 6.690341 6.033022 2.173668 1.092816 3.444267 2.174790 3.922696 3.455819 4.107704 8.358865 7.779992 6.739234 0.000000 9.393464 9.715822 9.272704 10.101684 10.844388 9.229430 9.374301 11.042296 2.674612 4.055409 2.501598 4.621750 6.035836 6.700351 4.608711 8.118613 6.999401 3.878980 8.329334 8.878735 6.186210 4.876540 2.172409 3.443488 1.092842 3.922130 2.175864 3.456295 6.843160 9.970760 7.020575 4.828882 4.336587 0.000000 2.361699 7.157163 1.001788 6.983097 3.068863 3.014167 8.521169 7.268560 8.369572 7.821812 7.685928 13.922708 5.593725 4.286556 6.510445 3.667779 6.207572 6.407350 5.729910 4.522055 4.170538 5.342744 9.760522 10.574670 10.469502 11.939176 11.846400 12.548969 7.256876 4.551707 3.466832 5.660720 10.232693 10.038060 0.000000 11.562726 9.172533 11.677210 9.527541 12.597508 11.924625 8.101937 10.669538 4.620474 4.904742 5.858513 2.691874 7.354342 8.683925 6.271171 9.782290 7.375151 6.755746 8.678015 9.838580 9.012678 8.178876 3.429466 2.163488 3.925529 1.096076 3.452391 2.189476 6.528519 10.838087 10.086613 8.711632 2.502043 5.018182 12.632039 0.000000 11.809025 11.460335 11.687374 11.814801 13.210082 11.695864 10.846186 12.875026 4.619651 5.857655 4.905156 2.692361 8.180723 9.031298 6.752177 10.421680 8.923494 6.275214 10.305075 11.038877 8.644817 7.364173 3.429994 3.926112 2.163977 3.452365 1.096096 2.189454 8.531325 12.133950 9.511649 7.327338 5.018772 2.504250 12.476023 4.362733 0.000000 6.776345 2.363312 7.008448 1.001707 6.418946 8.253938 3.113582 2.990794 8.365971 7.036269 8.966465 12.481435 5.692198 6.209001 6.771559 5.551160 4.455130 8.043123 3.650832 4.321109 7.595369 8.409222 9.252263 8.954222 10.605396 10.074823 11.565593 11.347480 4.444305 4.216687 8.145350 9.459919 7.977642 10.979808 7.779185 10.075521 12.601973 0.000000 13.563993 11.609379 13.583083 11.933483 14.722221 13.765556 10.568192 13.102061 6.234239 6.907300 7.198674 1.016252 9.439199 10.659023 8.199643 11.872926 9.654717 8.354898 10.999634 12.081178 10.746976 9.710081 4.826154 4.059165 4.556923 2.665423 3.374759 2.101475 8.887094 13.116429 11.770605 10.019022 4.781535 5.517022 14.493551 2.474924 3.705876 12.500650 0.000000 13.648972 12.395404 13.586992 12.724739 14.935655 13.687416 11.509532 13.871602 6.234388 7.198176 6.908467 1.016227 9.707511 10.774181 8.351281 12.088769 10.163859 8.204249 11.547349 12.489089 10.626009 9.446428 4.826655 4.557161 4.059877 3.374524 2.666144 2.101555 9.541381 13.562659 11.578253 9.566550 5.516182 4.783890 14.439879 3.705396 2.475876 13.385228 1.742975 0.000000 0.2369311 0.0730050 0.0575192 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= 295 295 295 295 295 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 20100 NPrTT= 103000 LenC2= 14990 LenP2D= 45369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.16D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 295 295 295 295 295 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2080.06608784154 -2080.35509187969 -0.289004038145 -2080.60543787277 -0.250345993078 -2078.11896817391 2.486469698859 -2080.93135600222 -2.812387828317 -2080.87916045411 0.052195548114 -2081.07993131281 -0.200770858697 -2081.12530583887 -0.045374526067 -2081.12978323700 -0.004477398128 -2081.13088994302 -0.001106706018 -2081.13096778996 -0.000077846939 -2081.13097796825 -0.000010178295 -2081.13097963356 -0.000001665301 -2081.13088424121 0.000095392343 -2081.13090297250 -0.000018731283 -2081.13089820260 0.000004769893 -2081.13090338688 -0.000005184280 -2081.13090356964 -0.000000182761 -2081.13090357023 -0.000000000588 -2081.13090357041 -0.000000000180 -2081.13090357048 -0.000000000070 -2081.13090357043 0.000000000052 -2081.13090357 22 2.077249500344e+03 -1.066773908657e+04 3.621856050030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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. -4.94790027e+00 2.78594827e-01 2.12202877e+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 16 16 8 8 8 8 8 8 7 7 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 -0.061311189 -0.049188184 0.028815496 -0.022485114 0.064525009 0.027307301 -0.012817280 0.044720532 0.075607910 0.019830188 -0.015831293 0.083477639 0.152166227 -0.080124143 -0.013056139 -0.036897889 0.126040468 -0.105062273 -0.124030118 -0.095280835 -0.063754720 0.150192437 -0.004552836 -0.056117535 -0.039932775 -0.010807826 0.000283100 0.014503984 -0.028066075 -0.000036250 -0.008149210 0.026959373 0.000184388 0.017111936 0.004822200 -0.000018200 -0.012374281 -0.003257370 -0.002158642 -0.000372947 0.014039987 -0.001211321 0.015539233 0.025870750 0.000155796 -0.015026634 -0.053959184 0.008207094 -0.001685750 -0.002501960 0.002268705 0.021789409 -0.013962857 -0.001916668 -0.028229180 0.045621020 0.006732799 0.012552360 0.010004297 0.002117122 -0.026388061 0.031364388 0.006995369 0.028661961 -0.016544705 0.000600294 -0.000719654 -0.000610252 0.000114976 -0.007447929 -0.023357497 -0.000004441 -0.018397290 0.016056959 0.000289849 0.013653571 -0.011513365 -0.000097222 0.005486045 0.016866778 0.000111180 -0.044616719 -0.012744074 0.000258613 -0.004720086 -0.004083269 -0.002025830 0.008324815 0.000997242 -0.002115457 0.009188807 -0.001838062 -0.003314252 -0.001959469 0.005553961 -0.000007304 0.006798890 0.001714552 -0.000211961 0.006927615 0.002126063 -0.000099722 0.003713920 -0.002097290 0.004745090 -0.001954596 -0.005287359 -0.000083195 -0.004461626 0.003475292 0.000028738 -0.004878270 -0.003023653 0.003061512 -0.003220880 -0.003056614 -0.000061090 -0.004364450 0.000929838 -0.000010748 0.152166227 0.036483511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2081.29476333511 -2081.29511523587 -0.000351900766 -2081.29509931497 0.000015920899 -2081.29512299311 -0.000023678138 -2081.29512363579 -0.000000642682 -2081.29517458852 -0.000050952732 -2081.29518853123 -0.000013942709 -2081.29517731364 0.000011217593 -2081.29518865691 -0.000011343274 -2081.29518927853 -0.000000621618 -2081.29518928595 -0.000000007423 -2081.29518928683 -0.000000000875 -2081.29518928694 -0.000000000110 -2081.29518928695 -0.000000000011 -2081.29518928698 -0.000000000031 -2081.29518929 15 2.073454487760e+03 -1.046488946720e+04 3.524115453505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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. (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 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97854 1.00427 1.15629 0.57692 1.79741 1.79723 1.79496 0.20850 0.20859 0.21004 0.71055 0.70676 0.66243 0.40158 0.39164 0.45862 0.74107 1.22732 0.97826 1.00455 1.16136 0.55044 1.79685 1.79812 1.79488 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0.93208 0.77781 -0.38454 -0.21411 0.19178 1.17425 0.81374 0.76022 0.42518 0.90599 0.89344 0.82931 -0.05370 0.18190 0.23389 1.17442 0.81368 0.73950 0.68939 0.85286 0.85764 0.85883 -0.07132 0.09243 0.25776 1.17436 0.81388 0.75422 0.59085 0.93986 0.94893 0.73028 0.14278 0.12610 0.18455 1.17430 0.81386 0.76850 0.36707 0.86636 0.93173 0.82037 0.00231 0.02032 0.22305 1.17439 0.81383 0.74514 0.61979 0.94218 0.78447 0.86055 -0.05409 -0.06391 0.25652 1.17434 0.81394 0.75182 0.59125 0.98484 0.89494 0.74798 0.18839 -0.04206 0.18544 1.17435 0.81401 0.75148 0.57207 0.94700 0.91123 0.76241 0.15391 0.07150 0.23021 1.17438 0.81404 0.75394 0.55708 0.91892 0.94849 0.74570 0.05522 0.13703 0.22541 1.17428 0.81419 0.76184 0.27901 0.79297 0.94339 0.87393 -0.07040 -0.20221 0.21402 1.17437 0.81409 0.75448 0.54497 0.94749 0.91875 0.75264 0.10018 0.11365 0.22482 1.17437 0.81409 0.75448 0.54528 0.91333 0.95268 0.75277 0.05633 0.15977 0.22526 1.17431 0.81415 0.74444 0.55075 0.90583 0.92120 0.80740 0.09144 0.11734 0.26532 1.17431 0.81415 0.74438 0.54959 0.92727 0.89931 0.80779 0.15955 0.04903 0.26616 1.17445 0.81411 0.77207 0.31463 0.84065 0.94302 0.76870 -0.08236 -0.25350 0.18062 0.50198 0.18034 0.49502 0.16943 0.50826 0.20782 0.51030 0.22960 0.50986 0.20914 0.50982 0.20848 0.47273 0.14128 0.51378 0.25830 0.51390 0.25928 0.47277 0.14071 0.49371 0.19025 0.49383 0.19072 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 S S O O O O O O N N 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 0.967293 0.989902 -0.557445 -0.562474 -0.487915 -0.490600 -0.492235 -0.488390 -0.223946 -0.063702 -0.064976 -0.686576 0.409613 0.574973 -0.164220 -0.265186 -0.405814 0.012129 -0.078891 -0.290882 -0.388176 -0.330206 0.418989 -0.345435 -0.348364 -0.392179 -0.391551 0.527605 0.317676 0.335543 0.283916 0.260098 0.280999 0.281698 0.385986 0.227925 0.226814 0.386519 0.316038 0.315447 0.00000 -4.22763083e+00 4.20140732e-01 1.08534295e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7456 1.0679 2.7587 11.1453 -132.1859 -173.0778 -184.9161 12.4012 16.2166 -2.2856 31.2074 -9.6846 -21.5228 12.4012 16.2166 -2.2856 -986.4856 73.4355 -11.9049 -93.6677 -40.2904 86.6698 -30.9710 13.4806 84.3842 0.7878 -12387.5602 -4780.4355 -481.8511 749.4487 446.4918 82.0355 -192.0860 -47.4406 -15.4932 -3238.0097 -3116.7300 -878.5409 62.8399 371.6546 -7.3511 0 -2081.2951893 6.158E-9 4.062E-5 23.2019049,-7.2002278,-16.0016771,9.2199755,12.0566621,-1.6993077 C01 [X(C16H12N4O6S2)] -4.2276308 0.4201407 1.085343 @ 0.000115489 -0.000120003 0.000050878 -0.000168047 0.000080640 -0.000003905 0.000001841 -0.000019395 -0.000058985 -0.000020950 -0.000016963 0.000027212 -0.000133249 0.000079619 0.000005000 -0.000004808 0.000034288 -0.000023862 0.000048209 0.000034202 0.000055572 0.000092584 0.000012077 -0.000035571 0.000021031 -0.000002033 -0.000012383 -0.000007060 -0.000077783 0.000009881 -0.000076195 0.000071248 0.000004258 0.000014185 0.000005927 -0.000002879 0.000027819 -0.000009819 -0.000024047 -0.000041124 0.000005852 0.000041994 0.000002169 0.000075740 -0.000005755 0.000073538 -0.000002355 -0.000014180 -0.000012513 0.000024671 0.000034253 0.000069410 -0.000054741 -0.000009265 0.000066414 -0.000160717 -0.000049748 -0.000039547 0.000058509 0.000034589 0.000004505 -0.000003253 -0.000015326 -0.000014424 -0.000005128 0.000008189 -0.000020777 -0.000001649 -0.000000990 -0.000001357 -0.000006021 -0.000002916 -0.000001846 0.000004653 0.000001987 0.000010633 0.000003144 0.000000712 0.000009177 0.000004042 -0.000001025 -0.000014781 -0.000001239 -0.000000265 -0.000004205 0.000003279 0.000002827 0.000001139 -0.000012355 -0.000004389 0.000002944 -0.000002017 -0.000008032 0.000002417 0.000001116 -0.000001206 0.000001922 0.000002262 0.000001589 0.000002773 0.000000565 -0.000001851 0.000000556 -0.000002164 0.000005917 -0.000002397 0.000001173 0.000001205 -0.000001139 0.000000719 -0.000000908 0.000000766 -0.000008137 -0.000010569 -0.000002793 0.000001573 0.000001971 -0.000002309 0.000000474 0.000000022 408.32439999999974 AuxInfo=1/0/N:26,27,24,25,21,22,17,20,28,23,19,14,13,18,16,15,12,11,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1,25.1,26.1/rA:40SSOOO1O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;;;s13;s10s13;s1s14;s13;s11s15;s2s17;s16s19;s14;s18s21;s9;s23;s23;s24;s25;s12s26s27;s17;s20;s21;s22;s24;s25;s3;s26;s27;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000113163 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H12N4O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.32439999999974 0 1 AuxInfo=1/0/N:26,27,24,25,21,22,17,20,28,23,19,14,13,18,16,15,12,11,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1,25.1,26.1/rA:40SSOOO1O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;;;s13;s10s13;s1s14;s13;s11s15;s2s17;s16s19;s14;s18s21;s9;s23;s23;s24;s25;s12s26s27;s17;s20;s21;s22;s24;s25;s3;s26;s27;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22307.inp" -scrdir="/scratch/" chk=000113163-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000113163 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000041 0.018170 0.003639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.319029e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2786.0243354765 320 744 320 108 108 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 40 40 40 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 0 408.32439999999974 AuxInfo=1/0/N:26,27,24,25,21,22,17,20,28,23,19,14,13,18,16,15,12,11,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1,25.1,26.1/rA:40SSOOO1O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;;;s13;s10s13;s1s14;s13;s11s15;s2s17;s16s19;s14;s18s21;s9;s23;s23;s24;s25;s12s26s27;s17;s20;s21;s22;s24;s25;s3;s26;s27;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553294 0.000000 1.857146 6.296208 0.000000 5.944093 1.856213 6.162374 0.000000 1.615881 5.385382 2.844381 5.755555 0.000000 1.618313 6.789205 2.812808 7.394564 2.794251 0.000000 6.851486 1.616455 7.605043 2.833912 6.855471 7.928924 0.000000 5.541057 1.616688 6.543089 2.821995 4.939694 6.767747 2.814389 0.000000 7.418969 7.045766 7.476237 7.490917 8.710309 7.566944 6.726744 8.397951 0.000000 6.681631 5.679648 6.866748 6.173934 7.817817 7.053172 5.353891 7.061898 1.383196 0.000000 6.909473 7.595892 6.876344 8.027165 8.344537 6.842757 7.529030 8.823272 1.382594 2.351423 0.000000 13.056529 11.513283 13.038590 11.848072 14.285074 13.178216 10.579485 12.998202 5.650368 6.485505 6.486294 0.000000 4.220945 4.136947 4.614660 4.718982 5.283593 4.820721 4.520211 5.242594 3.565444 2.536841 3.654268 9.018462 0.000000 2.904987 4.704741 3.351201 5.221880 4.184335 3.419635 5.463746 5.471649 4.540134 3.786382 4.201289 10.159739 1.455472 0.000000 5.364456 5.310605 5.569148 5.824572 6.585887 5.699502 5.370089 6.537948 2.149133 1.375834 2.295517 7.709203 1.435532 2.459555 0.000000 1.892331 4.100366 2.761588 4.622257 2.855638 2.935465 5.208450 4.526235 5.874341 4.966071 5.623214 11.431093 2.437188 1.428305 3.737743 0.000000 4.687191 2.808661 5.217749 3.533520 5.361899 5.571221 3.116454 4.083297 4.364715 3.066095 4.795970 9.375661 1.421071 2.502638 2.504403 2.798496 0.000000 5.534193 6.611689 5.572879 7.069230 6.965782 5.536921 6.777701 7.732861 2.152308 2.297348 1.379479 7.713302 2.504943 2.837932 1.435587 4.265119 3.816479 0.000000 4.080918 1.870254 4.797287 2.749429 4.377532 5.212381 2.853994 2.864281 5.724667 4.450598 6.037587 10.748252 2.417420 2.834593 3.752178 2.376478 1.390264 4.921551 0.000000 2.758591 2.819874 3.660481 3.456131 2.974862 4.026435 4.112204 3.158061 6.420257 5.293121 6.443563 11.748376 2.860701 2.504810 4.295425 1.392636 2.473584 5.163893 1.411318 0.000000 3.255950 6.154642 3.401625 6.601325 4.804672 3.184690 6.862233 6.880160 4.513558 4.189810 3.748459 10.129670 2.522007 1.450087 2.833118 2.543571 3.824465 2.422588 4.284523 3.839528 0.000000 4.642037 6.975487 4.620109 7.409711 6.193882 4.414357 7.430078 7.884492 3.563725 3.645149 2.541805 9.023115 2.922590 2.482487 2.493592 3.807457 4.343510 1.428540 5.143589 4.987262 1.389828 0.000000 8.840150 8.033273 8.869498 8.446520 10.109167 8.978585 7.486069 9.451517 1.426031 2.453464 2.454688 4.224338 4.899358 5.952791 3.525186 7.262927 5.513419 3.529299 6.901148 7.721486 5.924925 4.901176 0.000000 9.536081 7.848048 9.635743 8.253237 10.664872 9.832104 7.051730 9.326840 2.459720 2.857828 3.735941 3.729478 5.382227 6.635182 4.186322 7.817999 5.647750 4.592476 7.018775 8.040557 6.871226 6.015425 1.416734 0.000000 9.704484 9.391459 9.642453 9.779194 11.074591 9.675671 8.890322 10.782383 2.458319 3.734444 2.858199 3.729582 6.016826 6.891358 4.588419 8.270393 6.791202 4.190154 8.165280 8.875439 6.599071 5.389133 1.416707 2.459543 0.000000 10.935628 9.066178 11.007633 9.436907 12.064898 11.205260 8.142779 10.556762 3.739145 4.259465 4.891416 2.449133 6.783010 8.033266 5.580088 9.219273 7.000115 5.891438 8.355791 9.417529 8.223355 7.296402 2.437214 1.401834 2.829454 0.000000 11.082777 10.429504 11.013665 10.795468 12.428279 11.068584 9.776684 11.861007 3.738514 4.890536 4.259957 2.449499 7.296385 8.246059 5.887618 9.605619 7.950521 5.584121 9.338637 10.138994 7.997813 6.790159 2.437583 2.830018 1.401935 2.456605 0.000000 11.668970 10.307523 11.662790 10.664574 12.908016 11.794830 9.466154 11.782509 4.260806 5.125201 5.125904 1.389561 7.650928 8.774081 6.327033 10.054887 8.065362 6.331060 9.447405 10.406595 8.744439 7.654858 2.834776 2.460844 2.460594 1.428587 1.428613 0.000000 5.781126 2.929091 6.261346 3.636986 6.404551 6.639035 2.660443 4.395052 4.169471 2.787842 4.901888 8.696803 2.187104 3.494862 2.755736 3.893301 1.094909 4.185228 2.169915 3.461376 4.706620 4.994474 5.104371 4.984530 6.468873 6.270732 7.503679 7.442368 0.000000 2.838180 2.959106 3.845009 3.515334 2.428029 4.225545 4.455610 2.749906 7.514882 6.372830 7.526785 12.808380 3.956526 3.494415 5.391218 2.179749 3.466366 6.230745 2.200740 1.095899 4.722984 5.956757 8.808734 9.090510 9.970704 10.457179 11.230033 11.475074 4.365539 0.000000 2.788588 6.759431 2.886263 7.170928 4.402482 2.392527 7.629036 7.288502 5.549423 5.281020 4.670334 11.122882 3.500749 2.195369 3.925233 2.786889 4.694312 3.416362 4.914236 4.177726 1.092308 2.148024 6.944511 7.937923 7.526857 9.277330 8.928755 9.744021 5.652722 4.879033 0.000000 5.238223 8.054792 5.085969 8.458706 6.840662 4.751064 8.520425 8.921389 4.123691 4.491964 2.865256 9.252878 4.015902 3.478121 3.483275 4.706322 5.436862 2.194744 6.212047 5.963996 2.166924 1.093368 5.319939 6.568187 5.533569 7.756439 6.903581 7.926027 6.070799 6.883153 2.489941 0.000000 9.086422 6.892849 9.262545 7.318283 10.096493 9.518475 6.018263 8.387925 2.678891 2.504140 4.059144 4.620440 4.868263 6.229994 3.877847 7.287757 4.892510 4.614651 6.221849 7.345988 6.690341 6.033022 2.173668 1.092816 3.444267 2.174790 3.922697 3.455819 4.107704 8.358865 7.779992 6.739235 0.000000 9.393465 9.715823 9.272704 10.101684 10.844389 9.229431 9.374300 11.042296 2.674613 4.055410 2.501598 4.621750 6.035836 6.700351 4.608712 8.118614 6.999400 3.878980 8.329334 8.878735 6.186210 4.876540 2.172409 3.443488 1.092842 3.922130 2.175864 3.456294 6.843160 9.970761 7.020575 4.828882 4.336587 0.000000 2.361699 7.157163 1.001787 6.983096 3.068864 3.014167 8.521168 7.268560 8.369572 7.821812 7.685928 13.922708 5.593725 4.286557 6.510445 3.667779 6.207572 6.407350 5.729910 4.522055 4.170538 5.342743 9.760522 10.574670 10.469503 11.939175 11.846401 12.548969 7.256876 4.551706 3.466832 5.660720 10.232693 10.038061 0.000000 11.562726 9.172533 11.677210 9.527541 12.597507 11.924624 8.101936 10.669537 4.620475 4.904742 5.858512 2.691874 7.354341 8.683924 6.271171 9.782289 7.375150 6.755745 8.678015 9.838580 9.012677 8.178876 3.429466 2.163488 3.925529 1.096076 3.452391 2.189476 6.528518 10.838087 10.086613 8.711632 2.502042 5.018181 12.632038 0.000000 11.809024 11.460335 11.687374 11.814801 13.210082 11.695864 10.846185 12.875026 4.619651 5.857655 4.905155 2.692361 8.180722 9.031298 6.752177 10.421679 8.923493 6.275214 10.305075 11.038877 8.644816 7.364173 3.429994 3.926111 2.163976 3.452365 1.096095 2.189453 8.531325 12.133950 9.511649 7.327338 5.018772 2.504250 12.476023 4.362733 0.000000 6.776345 2.363311 7.008448 1.001707 6.418945 8.253937 3.113582 2.990794 8.365971 7.036268 8.966465 12.481435 5.692198 6.209000 6.771558 5.551159 4.455130 8.043122 3.650832 4.321108 7.595368 8.409222 9.252263 8.954221 10.605396 10.074822 11.565593 11.347480 4.444305 4.216687 8.145349 9.459918 7.977641 10.979808 7.779184 10.075520 12.601972 0.000000 13.563993 11.609380 13.583082 11.933483 14.722221 13.765556 10.568191 13.102060 6.234239 6.907300 7.198673 1.016251 9.439199 10.659022 8.199644 11.872926 9.654717 8.354898 10.999634 12.081177 10.746975 9.710081 4.826153 4.059165 4.556922 2.665424 3.374758 2.101474 8.887094 13.116429 11.770605 10.019022 4.781535 5.517022 14.493551 2.474925 3.705875 12.500650 0.000000 13.648972 12.395404 13.586991 12.724738 14.935655 13.687416 11.509531 13.871601 6.234388 7.198176 6.908467 1.016227 9.707510 10.774180 8.351281 12.088768 10.163859 8.204249 11.547349 12.489088 10.626009 9.446428 4.826654 4.557161 4.059877 3.374524 2.666143 2.101555 9.541381 13.562658 11.578253 9.566550 5.516181 4.783889 14.439879 3.705396 2.475876 13.385227 1.742974 0.000000 C16H12N4O6S2 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 0 408.32439999999974 AuxInfo=1/0/N:26,27,24,25,21,22,17,20,28,23,19,14,13,18,16,15,12,11,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1,25.1,26.1/rA:40SSOOO1O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;;;s13;s10s13;s1s14;s13;s11s15;s2s17;s16s19;s14;s18s21;s9;s23;s23;s24;s25;s12s26s27;s17;s20;s21;s22;s24;s25;s3;s26;s27;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2369311 0.0730050 0.0575192 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= 20100 NPrTT= 103000 LenC2= 14990 LenP2D= 45369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.16D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 295 295 295 295 295 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2080.12586768171 -2080.38207631082 -0.256208629108 -2079.45020320169 0.931873109131 -2079.60970017470 -0.159496973012 -2081.10948653939 -1.499786364688 -2081.01404650462 0.095440034769 -2081.18163600488 -0.167589500266 -2081.27888833918 -0.097252334293 -2081.29100674293 -0.012118403752 -2081.29438645039 -0.003379707464 -2081.29502069935 -0.000634248952 -2081.29508979344 -0.000069094096 -2081.29513290556 -0.000043112119 -2081.29513584885 -0.000002943294 -2081.29517224726 -0.000036398402 -2081.29518773131 -0.000015484056 -2081.29516244547 0.000025285840 -2081.29518864516 -0.000026199687 -2081.29519027150 -0.000001626342 -2081.29519030132 -0.000000029817 -2081.29519030291 -0.000000001592 -2081.29519030328 -0.000000000369 -2081.29519030337 -0.000000000093 -2081.29519030326 0.000000000116 -2081.29519030 24 2.073454467391e+03 -1.046488942403e+04 3.524115430858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330190 IEndB= 330190 NGot= 939524096 MDV= 939313267 LenX= 939313267 LenY= 939210426 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 2.74D+03 3.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 7.92D+02 4.27D+00. 120 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 2.58D+00 2.29D-01. 120 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 5.57D-03 8.63D-03. 111 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.77D-06 1.05D-04. 36 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.67D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 5.29D-14 1.66D-08. 1 vectors produced by pass 7 Test12= 2.29D-14 1.00D-09 XBig12= 2.67D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 631 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 613.229 15.649 317.518 2.460 -0.196 137.857 1263.938 27.413 728.366 24.276 -0.449 316.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5895.200S Tue Aug 8 22:17:50 2017 -88.33533 -88.33211 -18.81635 -18.81225 -18.79865 -18.79810 -18.79531 -18.79520 -14.14254 -14.06094 -14.05897 -14.03678 -9.99501 -9.99028 -9.97955 -9.97710 -9.97152 -9.96926 -9.96850 -9.96715 -9.96609 -9.96385 -9.94638 -9.93986 -9.93046 -9.93038 -9.92645 -9.92619 -7.92567 -7.92257 -5.94523 -5.94439 -5.94280 -5.94214 -5.94123 -5.93975 -1.04126 -1.01809 -1.01471 -0.93238 -0.92807 -0.91431 -0.91170 -0.86972 -0.85730 -0.84612 -0.83070 -0.79212 -0.76932 -0.75197 -0.73012 -0.70233 -0.68858 -0.67310 -0.66316 -0.63865 -0.61316 -0.58635 -0.58158 -0.57084 -0.54934 -0.53143 -0.51817 -0.50647 -0.49813 -0.49656 -0.49042 -0.48642 -0.47543 -0.46825 -0.46033 -0.45529 -0.44427 -0.43095 -0.42386 -0.42064 -0.41426 -0.41248 -0.40138 -0.39719 -0.39706 -0.38460 -0.37774 -0.37285 -0.37093 -0.36812 -0.36315 -0.34257 -0.32881 -0.31794 -0.30407 -0.29878 -0.29600 -0.29465 -0.29233 -0.28630 -0.28339 -0.28149 -0.27315 -0.26873 -0.26806 -0.26622 -0.25955 -0.25634 -0.25404 -0.24989 -0.23833 -0.19492 -0.13713 -0.13439 -0.11780 -0.11235 -0.08673 -0.07070 -0.05817 -0.05047 -0.03282 -0.02751 -0.01778 -0.00691 0.00042 0.00789 0.02711 0.03495 0.03884 0.04219 0.06563 0.08064 0.08848 0.09011 0.09434 0.09972 0.10641 0.11861 0.13045 0.13706 0.14071 0.14596 0.14956 0.15112 0.15891 0.17772 0.18270 0.19283 0.20260 0.20559 0.21382 0.22078 0.23053 0.23227 0.24270 0.25189 0.25473 0.26409 0.26671 0.27330 0.27700 0.28355 0.28585 0.29974 0.31098 0.31317 0.31716 0.32007 0.32480 0.32731 0.33378 0.33642 0.33803 0.34052 0.34535 0.34999 0.36280 0.36326 0.36722 0.37459 0.37554 0.38117 0.38536 0.38891 0.39816 0.39972 0.40444 0.40812 0.41004 0.41765 0.42086 0.42249 0.43331 0.45134 0.45840 0.46910 0.47307 0.47806 0.48403 0.49091 0.49403 0.49866 0.50293 0.52232 0.52695 0.53875 0.54186 0.55527 0.56719 0.57423 0.57543 0.58553 0.59294 0.59328 0.59803 0.60295 0.60914 0.61769 0.62497 0.62970 0.63448 0.63701 0.64238 0.64947 0.65168 0.66113 0.66952 0.68316 0.69832 0.71466 0.71809 0.73314 0.74428 0.75096 0.76553 0.77037 0.78187 0.78302 0.78592 0.79493 0.81320 0.81725 0.81958 0.83646 0.85254 0.86469 0.87216 0.87859 0.88640 0.89449 0.91316 0.92415 0.93428 0.94680 0.95571 0.96841 0.98511 0.99973 1.01240 1.02035 1.03008 1.04069 1.05850 1.06441 1.09282 1.11289 1.14741 1.15529 1.16822 1.19680 1.21844 1.22446 1.23586 1.27348 1.29136 1.30722 1.33766 1.35319 1.37509 1.38478 1.41530 1.42541 1.43678 1.47949 1.49486 1.55680 1.58418 1.59540 4.99119 5.01003 5.03609 5.04578 5.06778 5.10388 7.28198 7.37877 22.22357 22.24847 22.45456 22.52516 22.53824 22.55269 22.56230 22.58328 22.60380 22.65152 22.67827 22.68740 22.70720 22.73997 22.74968 22.76738 31.42180 31.47145 31.50141 31.55905 41.34161 41.34444 41.39459 41.40563 41.43672 41.44204 191.50963 191.62645 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 S S O O O O O O N N 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 0.967304 0.989903 -0.557447 -0.562473 -0.487917 -0.490600 -0.492232 -0.488393 -0.223946 -0.063705 -0.064977 -0.686580 0.409620 0.575001 -0.164219 -0.265208 -0.405805 0.012126 -0.078904 -0.290883 -0.388192 -0.330206 0.418990 -0.345433 -0.348370 -0.392184 -0.391548 0.527609 0.317672 0.335540 0.283923 0.260100 0.280999 0.281700 0.385986 0.227927 0.226813 0.386519 0.316039 0.315448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O N N N N C C C C C C C C C C C C C C C C 0.967304 0.989903 -0.171461 -0.175954 -0.487917 -0.490600 -0.492232 -0.488393 -0.223946 -0.063705 -0.064977 -0.055092 0.409620 0.575001 -0.164219 -0.265208 -0.088133 0.012126 -0.078904 0.044657 -0.104268 -0.070106 0.418990 -0.064434 -0.066670 -0.164257 -0.164735 0.527609 0.00000 4.21502887e+00 -4.43887991e-01 1.12425649e+00 6.13228514e+02 1.56492901e+01 3.17518148e+02 2.45994323e+00 -1.96020239e-01 1.37857146e+02 -0.0018 -0.0009 0.0004 3.8613 5.4714 7.2209 22.8048 28.3606 38.7444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7957 28.2930 38.7048 39.7432 49.5293 68.2735 72.2369 88.0636 115.0574 124.5592 141.3240 161.9044 168.9681 171.5821 177.5605 202.3527 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