Gaussian 09 GINC-KIMIK2026 CBGUSER 000131863 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2230999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,11,10,14,9,15,12,6,8,7,5,3,4,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1,18.1/rA:36SOO1O1O1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s6;s2s6;s1s8;s6;s7;s5s10;s11s12;s2;s14;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1300.inp" -scrdir="/scratch/" chk=000131863.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 000131863 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 4 7 9 8 14 12 7 8 10 21 11 22 9 23 24 25 12 26 27 13 28 13 29 15 30 31 16 17 18 32 19 33 20 34 20 35 36 1.4489 1.4487 1.7934 1.7865 1.4166 1.4213 1.2298 1.5349 1.5407 1.5328 1.0986 1.4904 1.0966 1.5278 1.0989 1.0944 1.0935 1.5137 1.0952 1.0963 1.3371 1.087 1.4823 1.0835 1.4917 1.0956 1.098 1.3947 1.3948 1.3949 1.0869 1.3949 1.0868 1.3947 1.086 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 8 7 7 7 8 8 10 1 1 1 6 6 11 2 2 2 6 6 9 1 1 1 8 8 24 6 6 6 12 12 26 7 7 13 5 5 10 11 11 12 2 2 2 15 15 30 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 9 7 9 9 14 8 10 21 10 21 21 6 11 22 11 22 22 6 9 23 9 23 23 8 24 25 24 25 25 12 26 27 26 27 27 13 28 28 10 13 13 12 29 29 15 30 31 30 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 121.9946 110.3375 107.9313 108.4972 108.6336 96.3998 111.5404 104.8617 112.476 109.3496 113.7658 109.3068 107.0282 105.5535 109.7261 106.7184 115.3335 109.1837 109.9155 112.082 110.1418 109.3251 107.4579 108.1488 109.6312 105.8779 108.333 108.091 112.5235 112.4887 109.3036 111.7419 112.3166 109.2712 107.4609 108.1868 107.6982 124.1677 117.2853 118.4912 121.6453 119.6768 118.544 120.1412 121.5975 118.2406 111.8774 111.4876 109.5254 107.4781 109.5827 106.735 119.9832 119.9967 120.0201 119.9909 120.7332 119.2757 119.9802 120.7145 119.3051 119.9996 120.0047 119.9957 120.0052 120.0051 119.9897 120.004 120.002 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 14 14 14 8 8 8 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 1 1 6 6 22 22 2 2 2 6 6 6 23 23 23 6 6 26 26 27 27 7 7 28 28 5 5 10 10 2 2 30 30 31 31 14 14 17 17 14 14 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 22 6 11 22 6 11 22 8 24 25 8 24 25 8 24 25 6 9 23 15 30 31 1 11 22 1 11 22 1 11 22 2 9 23 2 9 23 2 9 23 12 26 27 12 26 27 12 26 27 13 28 13 28 13 28 1 24 25 1 24 25 1 24 25 5 13 5 13 5 13 12 29 12 29 11 29 11 29 16 17 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -94.0012 30.8634 149.9113 129.9571 -105.1783 13.8696 17.8365 142.7011 -98.251 122.7698 1.8524 -116.4814 -103.0587 136.0239 17.6902 8.9489 -111.9685 129.6977 -179.5786 -59.9984 60.5216 -179.9998 59.6095 -58.2907 -39.0506 -160.3423 75.3425 85.0751 -36.2167 -160.5318 -156.1628 82.5454 -41.7698 168.5261 47.386 -70.8897 45.2259 -75.9143 165.8101 -74.3323 164.5276 46.2519 48.485 -72.371 168.1809 167.5282 46.6722 -72.7759 -71.6288 167.5152 48.0671 -109.4313 73.3355 9.5753 -167.6578 133.507 -43.7261 -155.9193 -37.7568 86.23 -33.5683 84.5942 -151.419 83.745 -158.0925 -34.1057 147.8357 -36.3843 -88.5229 87.257 27.5034 -156.7167 4.4571 -177.2308 -178.3407 -0.0287 -174.3356 7.2963 9.7992 -168.5689 -89.9841 89.9985 32.7178 -147.2997 148.3397 -31.6777 179.9847 0.1661 0.0022 -179.8164 -179.9831 -0.1262 -0.0006 179.8563 0.0006 -179.952 179.8218 -0.1307 -0.0037 179.9625 -179.8626 0.1036 -0.0049 -179.9753 179.9476 -0.0227 0.0065 179.9768 -179.9597 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10592 LenP2D= 33708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.88D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00323 0.00612 0.00671 0.01099 0.01204 0.01410 0.01518 0.01665 0.01930 0.02047 0.02136 0.02156 0.02157 0.02159 0.02162 0.02169 0.02172 0.02212 0.02422 0.02723 0.03082 0.03810 0.04165 0.04378 0.04691 0.04958 0.05314 0.05520 0.05674 0.05936 0.06458 0.06835 0.06914 0.07282 0.07311 0.07492 0.07661 0.08904 0.09401 0.09628 0.10205 0.11328 0.11571 0.12416 0.13724 0.14054 0.15923 0.15929 0.15996 0.16000 0.16006 0.16011 0.16056 0.17078 0.18307 0.20376 0.21883 0.21965 0.22033 0.22371 0.22681 0.23659 0.24309 0.25038 0.25582 0.26260 0.28179 0.28452 0.28895 0.30052 0.32541 0.33484 0.33786 0.33832 0.33874 0.33993 0.34079 0.34214 0.34244 0.34352 0.34495 0.34660 0.35198 0.35220 0.35257 0.35263 0.35320 0.35514 0.35788 0.37618 0.42476 0.42514 0.43266 0.45989 0.46518 0.46753 0.47878 0.55863 0.60449 0.90330 0.92269 RFO step: Lambda=-9.29944897D-08. 1 2 3 0.00193154 0.00000321 0.00000000 0.00000102 0.00000006 0.00000006 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 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 D103 D104 D105 D106 D107 D108 D109 D110 3.08629 3.09012 3.95991 3.70461 2.76251 2.80735 2.39173 2.89312 2.94371 2.92985 2.09417 2.78615 2.08344 2.91204 2.10558 2.07896 2.07679 2.89165 2.09738 2.08008 2.59205 2.07198 2.80616 2.07062 2.85959 2.09504 2.10391 2.67541 2.67951 2.67202 2.07326 2.66666 2.07040 2.67058 2.07025 2.67472 2.07053 2.07040 2.11583 1.94680 1.91524 1.90839 1.90583 1.60280 1.98337 1.90181 1.95053 1.88091 1.96717 1.86481 1.89469 1.75315 1.92945 1.68405 2.04623 1.99530 1.99870 1.86107 1.95821 1.91380 1.93045 1.89395 1.90507 1.83458 1.82479 1.81957 1.97206 2.01774 1.97063 1.97614 1.92506 1.93352 1.84446 1.91086 1.86885 2.13337 2.05164 2.09818 2.12911 2.11481 2.03808 2.13066 2.11989 2.03245 1.89285 1.92218 1.88763 1.93048 1.94066 1.88971 2.10254 2.09967 2.08079 2.10288 2.09093 2.08937 2.10076 2.08323 2.09901 2.09486 2.09234 2.09595 2.09750 2.09247 2.09321 2.08952 2.09669 2.09696 -1.60922 0.56346 2.64481 2.28585 -1.82465 0.25669 0.34691 2.51959 -1.68226 2.11260 0.03190 -2.04057 -1.81294 2.38954 0.31708 0.12832 -1.95239 2.25833 2.92588 -1.24130 0.87867 -2.90481 1.26363 -0.79830 -0.74410 -2.83433 1.03771 1.44139 -0.64884 -3.05999 -2.76151 1.43145 -0.97970 3.08421 0.95062 -1.13866 0.90846 -1.22514 2.96877 -1.17123 2.97836 0.88908 0.82244 -1.24024 2.97688 2.97127 0.90860 -1.15747 -1.24968 2.97083 0.90476 -1.76275 1.38200 0.23140 -2.90704 2.64116 -0.49728 -2.67042 -0.69103 1.61703 -0.59478 1.38461 -2.59051 1.48780 -2.81600 -0.50793 2.59094 -0.60237 -1.58331 1.50656 0.42408 -2.76923 0.02374 -3.09645 -3.12109 0.04190 -3.01886 0.10233 0.17400 -2.98799 -2.25596 0.90602 -0.14634 3.01564 1.95391 -1.16730 -3.11043 0.03570 0.01099 -3.12606 3.11755 -0.04460 -0.00391 3.11712 -0.00898 3.14088 3.12807 -0.00525 -0.00518 3.13558 -3.12603 0.01473 -0.00020 -3.13637 3.13310 -0.00306 0.00725 -3.13977 -3.13352 0.00265 -0.00009 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00003 0.00010 0.00010 -0.00005 0.00019 0.00005 -0.00009 0.00004 -0.00017 -0.00003 0.00035 0.00024 0.00027 0.00016 0.00039 0.00028 0.00003 -0.00022 0.00014 -0.00011 0.00007 0.00009 -0.00004 -0.00001 -0.00019 -0.00005 0.00005 0.00020 0.00000 -0.00009 -0.00003 -0.00011 0.00015 0.00039 0.00001 0.00024 -0.00005 -0.00029 0.00003 -0.00021 -0.00018 0.00015 -0.00011 0.00007 0.00000 -0.00029 0.00005 0.00008 -0.00008 -0.00005 0.00000 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00010 0.00006 0.00001 0.00002 -0.00004 0.00003 -0.00004 0.00000 0.00005 -0.00001 0.00001 -0.00015 -0.00018 -0.00025 0.00038 0.00031 -0.00009 0.00010 -0.00002 -0.00001 -0.00005 0.00007 0.00003 -0.00002 -0.00001 0.00020 0.00008 -0.00010 -0.00006 -0.00003 0.00011 -0.00025 0.00005 0.00011 -0.00004 0.00002 0.00019 -0.00021 0.00014 -0.00001 -0.00011 0.00002 -0.00012 0.00001 -0.00003 0.00006 0.00004 0.00005 -0.00009 0.00004 0.00005 0.00001 -0.00007 0.00006 0.00005 0.00000 -0.00004 -0.00009 0.00019 0.00006 -0.00001 -0.00005 -0.00010 0.00023 -0.00027 0.00005 -0.00002 -0.00006 0.00008 -0.00001 0.00009 -0.00008 -0.00002 0.00004 -0.00002 -0.00006 0.00007 -0.00001 0.00006 -0.00006 0.00000 0.00105 0.00102 0.00110 0.00107 0.00104 0.00112 0.00071 0.00068 0.00075 -0.00118 -0.00116 -0.00114 -0.00132 -0.00130 -0.00129 -0.00090 -0.00088 -0.00087 -0.00219 -0.00213 -0.00224 0.00173 0.00168 0.00165 -0.00036 -0.00055 -0.00029 -0.00030 -0.00049 -0.00023 -0.00036 -0.00055 -0.00029 -0.00055 -0.00039 -0.00046 -0.00057 -0.00040 -0.00047 -0.00060 -0.00044 -0.00051 0.00028 0.00027 0.00022 0.00029 0.00028 0.00023 0.00036 0.00034 0.00029 0.00014 0.00015 0.00021 0.00022 -0.00006 -0.00005 0.00082 0.00067 0.00059 0.00087 0.00073 0.00064 0.00091 0.00076 0.00067 0.00011 0.00016 0.00010 0.00015 0.00021 0.00026 0.00025 0.00013 0.00024 0.00011 -0.00037 -0.00026 -0.00043 -0.00031 -0.00045 -0.00084 -0.00027 -0.00067 -0.00044 -0.00083 -0.00030 -0.00056 0.00009 -0.00017 0.00047 0.00065 0.00008 0.00026 -0.00027 -0.00008 -0.00001 0.00019 -0.00006 -0.00011 -0.00025 -0.00029 0.00028 0.00035 0.00009 0.00015 -0.00012 -0.00018 -0.00007 -0.00014 3.08611 3.09028 3.95980 3.70469 2.76250 2.80706 2.39179 2.89320 2.94363 2.92980 2.09417 2.78619 2.08346 2.91202 2.10559 2.07896 2.07679 2.89161 2.09739 2.08009 2.59206 2.07197 2.80614 2.07062 2.85957 2.09509 2.10394 2.67532 2.67957 2.67203 2.07328 2.66663 2.07042 2.67054 2.07025 2.67476 2.07053 2.07041 2.11568 1.94662 1.91499 1.90877 1.90614 1.60271 1.98347 1.90179 1.95052 1.88086 1.96723 1.86484 1.89468 1.75314 1.92965 1.68412 2.04613 1.99524 1.99867 1.86118 1.95796 1.91385 1.93055 1.89391 1.90509 1.83477 1.82457 1.81971 1.97206 2.01763 1.97065 1.97602 1.92507 1.93349 1.84453 1.91090 1.86890 2.13328 2.05167 2.09823 2.12912 2.11474 2.03815 2.13071 2.11988 2.03241 1.89276 1.92237 1.88769 1.93047 1.94062 1.88961 2.10277 2.09940 2.08084 2.10285 2.09087 2.08945 2.10075 2.08332 2.09893 2.09484 2.09238 2.09593 2.09744 2.09255 2.09320 2.08958 2.09664 2.09696 -1.60816 0.56449 2.64590 2.28693 -1.82361 0.25781 0.34762 2.52027 -1.68150 2.11143 0.03074 -2.04171 -1.81426 2.38824 0.31579 0.12742 -1.95327 2.25747 2.92369 -1.24344 0.87643 -2.90308 1.26531 -0.79665 -0.74446 -2.83488 1.03742 1.44109 -0.64933 -3.06022 -2.76187 1.43090 -0.97999 3.08366 0.95023 -1.13912 0.90789 -1.22554 2.96830 -1.17183 2.97793 0.88858 0.82271 -1.23997 2.97710 2.97156 0.90888 -1.15724 -1.24933 2.97117 0.90506 -1.76261 1.38215 0.23160 -2.90682 2.64110 -0.49733 -2.66960 -0.69036 1.61762 -0.59391 1.38533 -2.58988 1.48870 -2.81524 -0.50726 2.59106 -0.60221 -1.58321 1.50671 0.42430 -2.76897 0.02399 -3.09632 -3.12086 0.04202 -3.01924 0.10208 0.17358 -2.98829 -2.25641 0.90517 -0.14661 3.01497 1.95347 -1.16813 -3.11073 0.03514 0.01108 -3.12623 3.11801 -0.04396 -0.00384 3.11738 -0.00925 3.14081 3.12807 -0.00506 -0.00525 3.13547 -3.12628 0.01444 0.00008 -3.13602 3.13319 -0.00291 0.00713 -3.13995 -3.13359 0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.008209 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222420e-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 1 1 1 1 2 2 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 4 7 9 8 14 12 7 8 10 21 11 22 9 23 24 25 12 26 27 13 28 13 29 15 30 31 16 17 18 32 19 33 20 34 20 35 36 1.6332 1.6352 2.0955 1.9604 1.4619 1.4856 1.2656 1.531 1.5577 1.5504 1.1082 1.4744 1.1025 1.541 1.1142 1.1001 1.099 1.5302 1.1099 1.1007 1.3717 1.0964 1.485 1.0957 1.5132 1.1086 1.1133 1.4158 1.4179 1.414 1.0971 1.4111 1.0956 1.4132 1.0955 1.4154 1.0957 1.0956 -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 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 4 4 7 8 7 7 7 8 8 10 1 1 1 6 6 11 2 2 2 6 6 9 1 1 1 8 8 24 6 6 6 12 12 26 7 7 13 5 5 10 11 11 12 2 2 2 15 15 30 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 9 7 9 9 14 8 10 21 10 21 21 6 11 22 11 22 22 6 9 23 9 23 23 8 24 25 24 25 25 12 26 27 26 27 27 13 28 28 10 13 13 12 29 29 15 30 31 30 31 31 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 121.2283 111.5433 109.7351 109.3427 109.1961 91.8339 113.6389 108.9659 111.7574 107.7683 112.7104 106.8458 108.5579 100.4481 110.5491 96.4887 117.2404 114.3221 114.5171 106.6312 112.1971 109.6528 110.6064 108.5154 109.1526 105.1139 104.5525 104.2536 112.9908 115.6077 112.9089 113.2244 110.2979 110.7827 105.68 109.4842 107.0773 122.233 117.5502 120.2166 121.9891 121.1696 116.7735 122.0778 121.4606 116.451 108.4525 110.1326 108.153 110.6082 111.1919 108.2724 120.4668 120.3023 119.2207 120.4859 119.8015 119.7122 120.3649 119.3602 120.2644 120.0265 119.8825 120.0893 120.1778 119.8899 119.9322 119.7206 120.1316 120.1471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 14 14 14 8 8 8 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 1 1 6 6 22 22 2 2 2 6 6 6 23 23 23 6 6 26 26 27 27 7 7 28 28 5 5 10 10 2 2 30 30 31 31 14 14 17 17 14 14 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 22 6 11 22 6 11 22 8 24 25 8 24 25 8 24 25 6 9 23 15 30 31 1 11 22 1 11 22 1 11 22 2 9 23 2 9 23 2 9 23 12 26 27 12 26 27 12 26 27 13 28 13 28 13 28 1 24 25 1 24 25 1 24 25 5 13 5 13 5 13 12 29 12 29 11 29 11 29 16 17 16 17 16 17 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -92.2012 32.2841 151.5363 130.9698 -104.5449 14.7073 19.8763 144.3616 -96.3861 121.0433 1.8276 -116.9159 -103.8737 136.9106 18.1671 7.3522 -111.8635 129.393 167.6407 -71.1213 50.344 -166.4332 72.4005 -45.7395 -42.6339 -162.3951 59.4564 82.5855 -37.1758 -175.3243 -158.2227 82.016 -56.1325 176.7124 54.4665 -65.2405 52.0507 -70.1952 170.0978 -67.1065 170.6477 50.9407 47.1221 -71.0604 170.5627 170.2412 52.0588 -66.3181 -71.6016 170.216 51.8391 -100.9979 79.1829 13.2581 -166.5611 151.3272 -28.492 -153.004 -39.5933 92.6491 -34.0786 79.3321 -148.4255 85.2445 -161.3448 -29.1024 148.4502 -34.5134 -90.717 86.3194 24.2983 -158.6653 1.3599 -177.4135 -178.8256 2.401 -172.9681 5.8633 9.9695 -171.199 -129.2572 51.9109 -8.3846 172.7835 111.9507 -66.8812 -178.2147 2.0456 0.6297 -179.11 178.6223 -2.5556 -0.2241 178.598 -0.5147 179.9594 179.2253 -0.3006 -0.297 179.6556 -179.1083 0.8442 -0.0113 -179.7005 179.5136 -0.1756 0.4152 -179.8957 -179.5374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2230999999998 AuxInfo=1/0/N:20,18,19,16,17,13,11,10,14,9,15,12,6,8,7,5,3,4,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1,18.1/rA:36SOO1O1O1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s6;s2s6;s1s8;s6;s7;s5s10;s11s12;s2;s14;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.894379 0.000000 1.448892 4.640314 0.000000 1.448655 4.791463 2.534185 0.000000 5.201799 5.165061 4.917584 6.512877 0.000000 2.654874 2.453889 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0.93139 0.92258 0.76452 0.13794 0.04841 0.21044 1.17426 0.81405 0.74018 0.68636 0.83058 0.84572 0.97682 0.03418 0.12357 0.19323 1.17432 0.81390 0.75701 0.36115 0.88615 0.80400 0.93089 -0.10486 0.12192 -0.24550 1.17436 0.81399 0.75447 0.53582 0.90448 0.79291 0.93429 0.14304 0.21876 0.13799 1.17436 0.81400 0.75476 0.53577 0.89979 0.79105 0.94066 0.09605 0.21482 0.19402 1.17438 0.81411 0.75666 0.50549 0.89377 0.78670 0.94548 0.03196 0.19675 0.12767 1.17438 0.81411 0.75662 0.50427 0.90110 0.78722 0.93733 0.08778 0.20133 0.06706 1.17439 0.81413 0.75755 0.51501 0.91262 0.78888 0.92092 0.16048 0.22057 -0.02879 0.51679 0.18419 0.50684 0.15651 0.52215 0.23597 0.50288 0.19351 0.50832 0.18725 0.51113 0.20878 0.50816 0.20577 0.51693 0.23331 0.51354 0.21555 0.52515 0.26817 0.52168 0.27984 0.52027 0.24163 0.52030 0.23938 0.52009 0.24392 0.52017 0.24454 0.51991 0.24169 4.0980 1.1163 -3.2749 5.3633 -120.1337 -151.1999 -120.3250 3.8517 12.1526 -0.6312 10.4192 -20.6471 10.2279 3.8517 12.1526 -0.6312 103.9659 -29.6602 -20.5848 98.6130 -78.1109 -42.1341 54.9486 -19.5294 -9.8824 0.6841 -7168.4566 -2168.9234 -624.0780 2.4060 135.6096 120.4258 44.6272 62.5332 -35.5286 -1895.4920 -1388.7106 -404.7775 -42.6591 24.1469 41.1748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2230999999998 AuxInfo=1/0/N:20,18,19,16,17,13,11,10,14,9,15,12,6,8,7,5,3,4,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1,18.1/rA:36SOO1O1O1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s6;s2s6;s1s8;s6;s7;s5s10;s11s12;s2;s14;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.094131 0.000000 1.633195 4.956283 0.000000 1.635223 5.146738 2.847888 0.000000 5.333554 5.121209 5.011967 6.842495 0.000000 2.810434 2.422209 3.686187 4.023599 3.700907 0.000000 2.095495 3.771855 3.093838 3.055317 4.206494 1.530973 0.000000 2.791619 1.461855 3.927416 3.756194 5.002298 1.557744 2.514086 0.000000 1.960397 2.492742 2.944952 2.936868 5.535282 2.547716 2.914993 1.540984 0.000000 3.425336 2.858793 3.614272 4.947463 2.448532 1.550410 2.550952 2.587505 3.163990 0.000000 2.955297 4.958786 3.315004 3.912560 3.640054 2.565933 1.474369 3.863345 4.159526 2.918079 0.000000 4.138687 4.341419 4.015722 5.610234 1.265649 2.572220 2.946814 3.951754 4.461317 1.530194 2.499988 0.000000 3.836319 5.174156 3.757818 5.066265 2.398427 2.928070 2.492481 4.390751 4.762049 2.567828 1.371653 1.484956 0.000000 4.959290 1.485587 5.918344 5.719340 6.578306 3.783551 4.970991 2.466896 3.098278 4.321134 6.279972 5.820209 6.614473 0.000000 6.353910 2.433090 7.186660 7.209400 7.041030 4.803224 6.163156 3.754650 4.510408 5.081682 7.364814 6.508320 7.504562 1.513232 0.000000 7.274410 3.598380 7.955903 8.120415 7.996843 6.012930 7.351211 4.897053 5.346818 6.114398 8.539841 7.553635 8.625983 2.542993 1.415768 0.000000 7.003579 2.939400 7.880446 7.904326 6.899559 4.954405 6.384801 4.245840 5.341017 5.232049 7.475850 6.486806 7.516913 2.542766 1.417937 2.444369 0.000000 8.601071 4.761313 9.233652 9.495877 8.742212 7.117523 8.530282 6.141026 6.700422 7.106238 9.652473 8.455497 9.625380 3.843839 2.456603 1.413971 2.825410 0.000000 8.368145 4.279356 9.162638 9.307930 7.742212 6.242653 7.707303 5.630460 6.691149 6.355091 8.718698 7.509491 8.637926 3.840539 2.454545 2.822479 1.411138 2.446191 0.000000 9.087779 5.038028 9.779922 10.029040 8.628831 7.218427 8.688773 6.450630 7.282309 7.213576 9.734708 8.438106 9.633150 4.352390 2.839420 2.448736 2.450044 1.413209 1.415399 0.000000 3.802400 2.684878 4.752255 4.822917 3.873216 1.108186 2.146497 2.157586 3.476613 2.173818 2.986594 2.903641 3.266595 3.982226 4.792438 6.117376 4.635369 7.096460 5.860991 6.989898 0.000000 2.475639 4.160755 3.792735 2.817444 5.208088 2.224813 1.102509 2.807496 3.275361 3.538205 2.176774 3.969274 3.389504 5.156456 6.409712 7.646667 6.606080 8.846705 7.959778 8.986504 2.517699 0.000000 3.194478 2.115214 4.605112 3.696683 5.844207 2.184129 2.781234 1.114224 2.177790 3.527005 4.229279 4.749949 4.979772 2.654511 3.972138 5.184745 4.372111 6.419298 5.779289 6.671235 2.411235 2.621494 0.000000 2.477354 2.666532 2.828344 3.690312 5.281803 2.991641 3.534042 2.215682 1.100139 3.051013 4.551363 4.362497 4.883421 3.298608 4.523987 5.165820 5.442715 6.478656 6.696126 7.147904 3.981625 4.127613 3.100239 0.000000 2.472216 3.087734 3.566842 2.838837 6.632045 3.485048 3.692394 2.246401 1.098990 4.250341 5.002917 5.542660 5.749926 3.203476 4.687410 5.402666 5.661976 6.806718 7.010984 7.507398 4.299566 3.781991 2.436982 1.832858 0.000000 3.037081 3.102963 2.868101 4.657088 2.928500 2.197612 2.899870 2.782909 2.786432 1.109886 3.276793 2.119279 2.993829 4.419053 5.279473 6.133523 5.691574 7.202288 6.822204 7.508266 3.094865 3.923470 3.837781 2.365354 3.870951 0.000000 4.359975 2.589747 4.568521 5.853979 2.606217 2.196921 3.501475 2.898225 3.676295 1.100732 3.936644 2.162571 3.461656 4.004641 4.457029 5.446553 4.475632 6.298678 5.472280 6.312159 2.467318 4.382332 3.836778 3.446786 4.709230 1.777916 0.000000 3.385475 5.921411 3.727038 3.950841 4.537004 3.544902 2.207113 4.716585 4.891499 4.010255 1.096442 3.495715 2.144153 7.172368 8.323205 9.511609 8.442735 10.655360 9.707027 10.745757 3.892313 2.487148 4.922969 5.364997 5.603419 4.293159 5.032884 0.000000 4.741042 6.238289 4.452328 5.882243 2.632181 4.014629 3.494314 5.486464 5.810514 3.544801 2.156586 2.203460 1.095725 7.690754 8.534429 9.641862 8.490059 10.597977 9.554244 10.560531 4.263604 4.292152 6.057713 5.880830 6.788115 3.907178 4.343202 2.495677 0.000000 4.836438 2.137719 5.661727 5.546339 6.984898 4.264169 5.301567 2.837751 2.879372 4.677924 6.610469 6.207484 6.973573 1.108648 2.167937 2.632796 3.457558 4.043874 4.620717 4.857243 4.698906 5.531590 3.142954 2.894256 2.777523 4.507879 4.466373 7.473121 8.047150 0.000000 5.050841 2.115916 6.249492 5.526958 7.165967 3.980089 4.979466 2.604758 3.339442 4.858729 6.380547 6.298689 6.904216 1.113341 2.178862 3.232526 2.915678 4.452273 4.226533 4.853703 4.047164 4.921886 2.301448 3.849633 3.221640 5.057846 4.681320 7.169466 7.992284 1.800728 0.000000 7.111563 3.894104 7.715910 7.889378 8.349322 6.273501 7.500957 5.029453 5.158231 6.361849 8.718644 7.845382 8.864465 2.751236 2.179913 1.097124 3.439974 2.177333 3.919543 3.440704 6.551420 7.804484 5.356574 4.890020 5.075420 6.196463 5.813849 9.659619 9.892141 2.375735 3.452349 0.000000 6.599678 2.726570 7.565266 7.479669 6.364556 4.314702 5.704733 3.824023 5.136535 4.749116 6.751060 5.897615 6.826284 2.741726 2.175834 3.435139 1.095606 3.920900 2.179462 3.444215 3.809095 5.868174 3.849090 5.385968 5.545667 5.382113 4.070474 7.683570 7.781942 3.809160 2.901499 4.342561 0.000000 9.373991 5.689879 9.922149 10.253757 9.582757 8.064404 9.455932 7.042850 7.448832 7.981493 10.576199 9.334458 10.530319 4.719280 3.446809 2.177853 3.920928 1.095531 3.440569 2.179390 8.112740 9.794804 7.351173 7.141167 7.490771 7.978411 7.178868 11.582188 11.495023 4.724884 5.338074 2.503578 5.016387 0.000000 8.994616 4.965700 9.807443 9.945932 7.910365 6.656106 8.106688 6.241638 7.436862 6.765586 9.023718 7.767599 8.882115 4.716782 3.445775 3.918137 2.175506 3.439296 1.095678 2.179796 6.115964 8.336797 6.340621 7.491855 7.821180 7.363588 5.854873 9.994744 9.737232 5.588391 5.003718 5.015176 2.509370 4.346670 0.000000 10.157967 6.099158 10.813419 11.119618 9.399791 8.222788 9.709442 7.518980 8.363873 8.151901 10.709961 9.307625 10.543891 5.447972 3.935026 3.442297 3.442786 2.179905 2.182044 1.095606 7.946930 10.018543 7.739468 8.198704 8.598938 8.466160 7.201099 11.730217 11.434655 5.932549 5.926967 4.345893 4.349890 2.512435 2.512354 0.000000 0.5361092 0.1525424 0.1294326 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= 230 230 230 231 231 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10474 LenP2D= 33105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.06D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1278.07056393634 -1278.00049177744 0.070072158891 -1278.47818979571 -0.477698018269 -1278.37819276712 0.099997028594 -1278.61929395693 -0.241101189809 -1278.67282758549 -0.053533628558 -1278.67688843049 -0.004060845004 -1278.67737023730 -0.000481806811 -1278.67740043023 -0.000030192932 -1278.67740598472 -0.000005554490 -1278.67752831874 -0.000122334012 -1278.67752860271 -0.000000283976 -1278.67752865489 -0.000000052182 -1278.67752907588 -0.000000420983 -1278.67752912060 -0.000000044722 -1278.67752912286 -0.000000002257 -1278.67752912294 -0.000000000080 -1278.67752912302 -0.000000000081 -1278.67752912301 0.000000000003 -1278.67752912 19 1.275927825484e+03 -6.412518079384e+03 2.151746123287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61228479e+00 4.39189303e-01 -1.28845808e+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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.082726570 -0.058007146 -0.053148971 -0.002066884 -0.036152357 -0.000048482 -0.071218712 -0.056772913 0.167099100 -0.052352193 0.171965427 -0.069941148 0.002768467 -0.051948343 0.011198291 0.004097246 -0.003707133 -0.001746645 -0.012466604 -0.045410533 -0.038515037 -0.008917660 0.001468763 0.002688557 0.041861902 0.007884554 0.001157620 0.003273036 -0.000114686 -0.006889863 -0.009794098 0.015959441 -0.012722047 -0.009157547 0.028937036 -0.003037727 0.011698312 -0.010591363 0.005503600 0.021584129 0.019196219 0.000676790 -0.012023083 0.000889501 -0.004322274 -0.000869415 -0.000029707 0.009927313 0.002788476 -0.000726732 -0.009523611 0.002514448 -0.002166340 0.011603563 0.006452118 -0.002739349 -0.009934657 0.011335481 -0.005662674 0.001904118 -0.000828663 0.000621272 -0.004718731 -0.001092645 0.007525566 -0.001027454 -0.001010479 0.007454103 -0.008515831 0.000025833 -0.004656197 0.002865194 -0.001755660 0.004949446 0.000577601 0.000660130 0.003161288 0.007060394 0.003450337 -0.002215001 0.002346157 -0.005042165 0.006655918 -0.001345291 -0.004848088 -0.006048398 0.001409051 -0.004556016 0.005379488 0.007589589 -0.000449280 0.006241791 -0.008982722 -0.005127983 0.002212623 0.004077531 -0.003569224 0.001942982 -0.005524020 0.002053223 -0.001236991 0.006063643 0.003898278 -0.001472698 -0.004908904 0.005958412 -0.002786856 0.001105303 0.171965427 0.030521504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.77123315996 -1278.77127496490 -0.000041804943 -1278.77127254636 0.000002418542 -1278.77127524545 -0.000002699098 -1278.77127535002 -0.000000104566 -1278.77127538545 -0.000000035428 -1278.77127538697 -0.000000001518 -1278.77127538743 -0.000000000466 -1278.77127538745 -0.000000000014 -1278.77127538747 -0.000000000024 -1278.77127538748 -0.000000000005 -1278.77127539 11 1.273444260178e+03 -6.288813546505e+03 2.091956057635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.281930 -18.799494 -18.771963 -18.769897 -18.766787 -10.002519 -10.001451 -9.977836 -9.974135 -9.963968 -9.958861 -9.955361 -9.940007 -9.931440 -9.922633 -9.921466 -9.919818 -9.919434 -9.919123 -9.918542 -7.874885 -5.895196 -5.893142 -5.890989 -0.970873 -0.965089 -0.959258 -0.880235 -0.816577 -0.791979 -0.759863 -0.716352 -0.711195 -0.691932 -0.687815 -0.655930 -0.623020 -0.596349 -0.562695 -0.559776 -0.552892 -0.539936 -0.499189 -0.486146 -0.481575 -0.475925 -0.446566 -0.442953 -0.434819 -0.425951 -0.423045 -0.418337 -0.410377 -0.404493 -0.403008 -0.389766 -0.387443 -0.383434 -0.377280 -0.371609 -0.363882 -0.348294 -0.337090 -0.331348 -0.324445 -0.318211 -0.313515 -0.300482 -0.282105 -0.256610 -0.247147 -0.245184 -0.241926 -0.239600 -0.234517 -0.228643 -0.212073 -0.134647 -0.082643 -0.063429 -0.056267 -0.050570 -0.032555 -0.002843 0.011561 0.041014 0.056128 0.065025 0.074403 0.082412 0.085241 0.090569 0.101982 0.106143 0.109700 0.118401 0.120743 0.131258 0.132241 0.139375 0.144356 0.148945 0.151878 0.153503 0.158057 0.164526 0.181413 0.183799 0.196823 0.203916 0.209965 0.220675 0.225548 0.231725 0.237417 0.246828 0.262377 0.266337 0.270298 0.277542 0.281624 0.285394 0.298097 0.301425 0.313108 0.318413 0.325294 0.329115 0.338922 0.343696 0.349215 0.350497 0.356190 0.359586 0.365339 0.369231 0.375062 0.383143 0.389966 0.396590 0.399617 0.405821 0.412159 0.415484 0.425068 0.427301 0.429303 0.451979 0.464213 0.472030 0.473475 0.481397 0.488195 0.495573 0.508286 0.548186 0.556312 0.578228 0.585809 0.591517 0.602425 0.606527 0.616571 0.628671 0.636092 0.647920 0.653006 0.684634 0.701813 0.714880 0.731993 0.752045 0.754664 0.770851 0.779305 0.795206 0.815943 0.841262 0.842432 0.860587 0.878907 0.891904 0.895793 0.899524 0.911820 0.925500 0.927872 0.942284 0.954055 0.976450 0.984385 0.995726 1.016907 1.025559 1.045259 1.067922 1.082193 1.091489 1.109744 1.127641 1.138583 1.157445 1.181290 1.229612 1.277246 1.290566 1.292638 1.305592 1.342524 1.343873 1.364090 1.456444 1.466960 1.504599 1.668069 1.797400 5.107428 5.112047 5.147828 7.334788 22.299162 22.346893 22.471474 22.501504 22.510926 22.541093 22.552291 22.583106 22.605058 22.615078 22.637139 22.646865 22.666022 22.682496 22.762108 41.413850 41.420401 41.532929 41.547222 191.563892 121.097782 29.117017 29.119296 29.119488 29.117034 15.956499 15.959433 15.955617 15.957897 15.953774 15.957149 15.955432 15.954264 15.955017 15.954909 15.954956 15.955943 15.956040 15.955976 15.954974 18.404406 17.466095 17.471856 17.476232 2.443539 2.598776 2.630415 2.859646 1.502111 1.503423 1.597458 1.690466 1.597638 1.602939 1.608713 1.900875 1.890410 1.848604 1.601635 1.603708 1.509222 1.511912 1.220772 1.304221 1.253406 1.060050 1.529497 1.353811 1.469030 1.466328 1.442946 1.651263 1.450390 1.684804 1.432128 1.520432 1.571088 1.303063 1.942553 1.550866 1.386718 1.682207 1.275870 1.268166 1.430469 1.520570 1.403028 1.983988 1.624186 2.130899 2.208402 2.072889 2.305459 1.139650 1.554835 1.945672 2.353898 2.141033 2.752143 2.245579 1.694101 1.419606 2.350453 2.431820 1.849225 2.053508 1.433406 1.280723 1.416313 1.474703 1.315628 1.639500 1.297595 1.386379 1.497110 1.373288 1.150020 1.186877 1.290734 1.641345 1.314849 1.447458 1.507514 1.514774 1.528107 1.685233 1.520400 1.415133 1.513819 1.194113 1.385867 1.204232 1.861345 1.485746 1.533761 1.211559 1.370806 1.318301 1.421006 1.426037 1.637564 1.292626 1.931961 2.064435 1.751526 1.692180 1.562909 1.666377 1.697258 1.656528 1.897969 2.242280 1.785139 1.714388 1.624050 1.716911 1.530857 2.052325 1.788952 1.887739 2.031579 2.001757 2.093337 2.130211 1.977536 1.782103 2.118356 2.042635 2.172914 2.108654 2.055259 1.990015 2.340486 2.132344 2.664915 2.000806 2.319800 2.348637 2.510122 2.077651 2.283006 2.241875 3.253152 2.406455 2.426462 2.101148 2.222487 2.030973 2.687731 2.410726 2.686551 2.668197 2.356166 2.618617 2.598669 2.522710 2.585621 2.650648 2.861581 2.744509 2.788267 2.913331 2.883121 2.942345 2.971409 2.843311 2.847306 3.001249 2.985033 2.909653 2.901806 3.059113 3.112809 3.100459 3.072022 2.858522 2.736767 2.792920 2.785081 2.683485 2.646761 2.632419 2.821454 2.670206 2.951533 2.914511 3.165872 2.870154 3.669021 3.251140 3.352339 3.648548 3.071703 4.108226 5.180460 5.294833 13.820639 13.900555 13.868816 29.695404 57.408425 57.412978 57.412928 57.402151 57.410986 57.406097 57.402882 57.391709 57.397375 57.396599 57.393099 57.387256 57.396061 57.379180 57.381214 105.856693 105.856330 105.843756 105.842521 495.307957 1.273444260178D+03 PT6733.400S 2017-07-15T23:38:35.000+02:00 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 S O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.142950 -0.225971 -0.572243 -0.585242 -0.178340 -0.224994 -0.561780 0.001421 -0.724447 -0.563432 -0.066006 0.142040 -0.306410 -0.418945 0.501019 -0.410103 -0.415277 -0.232970 -0.231196 -0.235754 0.299018 0.336644 0.241887 0.303610 0.304426 0.280098 0.286061 0.249756 0.270909 0.206684 0.198476 0.238104 0.240326 0.235990 0.235296 0.238397 0.00000 -10.00252 -10.00145 -9.97784 -9.97414 -9.96397 -9.95886 -9.95536 -9.94001 -9.93144 -9.92263 -9.92147 -9.91982 -9.91943 -9.91912 -9.91854 -7.87489 -5.89520 -5.89314 -5.89099 -0.97087 -0.96509 -0.95926 -0.88023 -0.81658 -0.79198 -0.75986 -0.71635 -0.71120 -0.69193 -0.68782 -0.65593 -0.62302 -0.59635 -0.56270 -0.55978 -0.55289 -0.53994 -0.49919 -0.48615 -0.48158 -0.47593 -0.44657 -0.44295 -0.43482 -0.42595 -0.42304 -0.41834 -0.41038 -0.40449 -0.40301 -0.38977 -0.38744 -0.38343 -0.37728 -0.37161 -0.36388 -0.34829 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0.91182 0.92550 0.92787 0.94228 0.95406 0.97645 0.98439 0.99573 1.01691 1.02556 1.04526 1.06792 1.08219 1.09149 1.10974 1.12764 1.13858 1.15745 1.18129 1.22961 1.27725 1.29057 1.29264 1.30559 1.34252 1.34387 1.36409 1.45644 1.46696 1.50460 1.66807 1.79740 5.10743 5.11205 5.14783 7.33479 22.29916 22.34689 22.47147 22.50150 22.51093 22.54109 22.55229 22.58311 22.60506 22.61508 22.63714 22.64686 22.66602 22.68250 22.76211 41.41385 41.42040 41.53293 41.54722 191.56389 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.28193 -18.79949 -18.77196 -18.76990 -18.76679 -10.00252 -10.00145 -9.97784 -9.97414 -9.96397 -9.95886 -9.95536 -9.94001 -9.93144 -9.92263 -9.92147 -9.91982 -9.91943 -9.91912 -9.91854 -7.87489 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0.35897 0.89315 0.85609 0.70902 0.05158 0.04561 0.15608 1.17447 0.81401 0.76229 0.56057 0.90723 0.91744 0.76375 0.13452 0.04628 0.19443 1.17439 0.81407 0.74188 0.69064 0.78403 0.84510 0.96712 0.04257 0.12399 0.21237 1.17438 0.81400 0.75633 0.39400 0.87389 0.84040 0.87617 -0.09052 -0.00597 -0.11037 1.17440 0.81405 0.75267 0.55529 0.89092 0.84457 0.87340 0.11141 0.23196 0.19515 1.17439 0.81403 0.75315 0.55657 0.90096 0.83599 0.87250 0.14186 0.12470 0.18908 1.17442 0.81415 0.75637 0.51929 0.89473 0.83060 0.87747 0.11121 0.10156 0.13841 1.17442 0.81415 0.75668 0.51752 0.88308 0.84456 0.87556 0.01408 0.19533 0.14362 1.17443 0.81417 0.75701 0.53007 0.90327 0.83694 0.85900 0.14650 0.15675 0.05614 0.50944 0.20733 0.50781 0.17359 0.51484 0.25802 0.50165 0.19017 0.50583 0.20147 0.50451 0.22708 0.50543 0.20130 0.51180 0.24254 0.50846 0.22955 0.51668 0.27171 0.51245 0.28580 0.51603 0.25205 0.51452 0.24504 0.51560 0.25359 0.51561 0.25476 0.51540 0.25178 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 S O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.925519 -0.273469 -0.534005 -0.545077 -0.197632 -0.210987 -0.422786 0.028133 -0.668989 -0.547611 -0.106939 0.147715 -0.274991 -0.396169 0.477695 -0.443825 -0.363234 -0.218211 -0.219015 -0.234290 0.283236 0.318606 0.227138 0.308181 0.292696 0.268413 0.293272 0.245656 0.261992 0.211607 0.201745 0.231929 0.240446 0.230809 0.229625 0.232817 0.00000 2.02879284e+00 5.09816505e-01 -1.39325983e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1567 1.2958 -3.5413 6.3884 -128.9152 -148.0968 -121.8086 8.4573 17.1874 4.7874 4.0250 -15.1566 11.1316 8.4573 17.1874 4.7874 172.5985 -29.9305 -16.3302 121.0732 -103.2375 -44.3799 44.8474 -14.7629 -10.1517 17.7209 -7777.0423 -2431.1866 -643.4409 303.1885 361.6537 282.3145 -62.9241 -13.7593 -130.0155 -1953.2715 -1489.9879 -426.4013 9.8044 -18.3431 90.4628 0 -1278.7712754 3.572E-9 2.356E-5 2.9924748,-11.2685385,8.2760637,6.2877682,12.7784293,3.5592913 C01 [X(C15H16O4S1)] 2.0287928 0.5098165 -1.3932598 @ -0.000015337 -0.000055116 0.000043108 -0.000006512 -0.000003180 0.000056342 0.000045974 0.000028229 -0.000068710 -0.000030893 0.000045806 0.000010749 -0.000002475 -0.000034126 0.000007405 0.000015374 -0.000019326 0.000002035 -0.000007350 0.000014960 0.000034547 0.000007127 -0.000011108 -0.000032144 0.000006204 -0.000025158 0.000002036 -0.000002241 -0.000000031 -0.000004549 -0.000018395 -0.000002214 -0.000008424 -0.000003929 0.000053023 -0.000007701 0.000014906 -0.000006810 -0.000003727 0.000016626 -0.000024185 -0.000042548 0.000035593 0.000074583 0.000081257 -0.000044433 -0.000033730 -0.000025043 -0.000002346 -0.000038945 -0.000010977 0.000030437 -0.000021126 -0.000024926 -0.000053217 -0.000001139 -0.000039197 0.000001918 0.000034988 0.000036436 -0.000002592 0.000003856 -0.000001507 0.000004982 -0.000001334 -0.000006492 -0.000003446 0.000007262 0.000002684 -0.000007132 0.000004318 0.000004389 0.000009344 -0.000002993 -0.000001728 0.000000727 -0.000000615 0.000001157 0.000002317 0.000000986 -0.000003221 0.000000774 0.000004101 0.000005661 0.000001279 -0.000002079 -0.000004381 0.000006206 0.000007614 0.000009705 -0.000008312 -0.000004512 0.000005583 0.000001358 0.000012449 -0.000003191 0.000003335 0.000007359 -0.000020122 0.000000079 -0.000000637 -0.000001834 0.000006748 -0.000001036 0.000003996 -0.000002699 -0.000010136 0.000003332 276.2230999999998 AuxInfo=1/0/N:20,18,19,16,17,13,11,10,14,9,15,12,6,8,7,5,3,4,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1,18.1/rA:36SOO1O1O1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s6;s2s6;s1s8;s6;s7;s5s10;s11s12;s2;s14;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000131863 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2230999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,11,10,14,9,15,12,6,8,7,5,3,4,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1,18.1/rA:36SOO1O1O1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s6;s2s6;s1s8;s6;s7;s5s10;s11s12;s2;s14;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12615.inp" -scrdir="/scratch/" chk=000131863-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131863 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000055 0.097178 0.028084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.394294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1644.6419709244 240 556 240 77 77 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 36 36 36 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 0 276.2230999999998 AuxInfo=1/0/N:20,18,19,16,17,13,11,10,14,9,15,12,6,8,7,5,3,4,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1,18.1/rA:36SOO1O1O1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s6;s2s6;s1s8;s6;s7;s5s10;s11s12;s2;s14;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.094131 0.000000 1.633195 4.956282 0.000000 1.635224 5.146738 2.847888 0.000000 5.333554 5.121208 5.011967 6.842495 0.000000 2.810434 2.422210 3.686187 4.023599 3.700906 0.000000 2.095494 3.771855 3.093838 3.055316 4.206494 1.530973 0.000000 2.791619 1.461855 3.927416 3.756195 5.002297 1.557744 2.514086 0.000000 1.960397 2.492742 2.944952 2.936868 5.535282 2.547716 2.914993 1.540984 0.000000 3.425336 2.858792 3.614271 4.947463 2.448533 1.550409 2.550952 2.587504 3.163990 0.000000 2.955297 4.958786 3.315005 3.912561 3.640053 2.565933 1.474369 3.863345 4.159526 2.918079 0.000000 4.138686 4.341419 4.015722 5.610234 1.265650 2.572219 2.946814 3.951753 4.461316 1.530194 2.499987 0.000000 3.836318 5.174155 3.757818 5.066264 2.398427 2.928069 2.492481 4.390750 4.762049 2.567828 1.371652 1.484956 0.000000 4.959290 1.485588 5.918344 5.719340 6.578306 3.783551 4.970991 2.466897 3.098278 4.321134 6.279972 5.820209 6.614473 0.000000 6.353909 2.433090 7.186659 7.209401 7.041030 4.803224 6.163156 3.754650 4.510408 5.081682 7.364814 6.508319 7.504562 1.513232 0.000000 7.274410 3.598380 7.955902 8.120415 7.996843 6.012930 7.351211 4.897052 5.346817 6.114398 8.539841 7.553634 8.625982 2.542993 1.415768 0.000000 7.003579 2.939400 7.880445 7.904326 6.899559 4.954405 6.384800 4.245840 5.341017 5.232049 7.475850 6.486805 7.516912 2.542767 1.417938 2.444369 0.000000 8.601071 4.761313 9.233652 9.495877 8.742212 7.117524 8.530282 6.141026 6.700422 7.106238 9.652473 8.455497 9.625379 3.843839 2.456603 1.413971 2.825410 0.000000 8.368144 4.279356 9.162638 9.307930 7.742212 6.242654 7.707303 5.630459 6.691149 6.355092 8.718698 7.509491 8.637926 3.840539 2.454545 2.822479 1.411138 2.446191 0.000000 9.087779 5.038028 9.779922 10.029040 8.628831 7.218428 8.688773 6.450630 7.282309 7.213576 9.734708 8.438106 9.633150 4.352391 2.839420 2.448737 2.450045 1.413208 1.415399 0.000000 3.802399 2.684878 4.752255 4.822917 3.873216 1.108185 2.146497 2.157586 3.476613 2.173818 2.986594 2.903640 3.266594 3.982226 4.792438 6.117375 4.635369 7.096460 5.860991 6.989899 0.000000 2.475639 4.160755 3.792735 2.817444 5.208087 2.224813 1.102509 2.807496 3.275362 3.538205 2.176774 3.969273 3.389504 5.156456 6.409713 7.646667 6.606080 8.846705 7.959778 8.986505 2.517698 0.000000 3.194478 2.115215 4.605113 3.696684 5.844208 2.184130 2.781234 1.114225 2.177791 3.527005 4.229280 4.749949 4.979772 2.654512 3.972138 5.184745 4.372111 6.419299 5.779289 6.671236 2.411235 2.621494 0.000000 2.477354 2.666532 2.828343 3.690313 5.281803 2.991641 3.534042 2.215683 1.100139 3.051013 4.551363 4.362497 4.883420 3.298608 4.523987 5.165819 5.442716 6.478656 6.696126 7.147904 3.981625 4.127613 3.100239 0.000000 2.472215 3.087735 3.566841 2.838837 6.632045 3.485048 3.692394 2.246402 1.098990 4.250341 5.002917 5.542660 5.749925 3.203476 4.687410 5.402666 5.661977 6.806719 7.010984 7.507398 4.299565 3.781991 2.436982 1.832857 0.000000 3.037081 3.102963 2.868100 4.657089 2.928499 2.197612 2.899869 2.782909 2.786432 1.109886 3.276793 2.119278 2.993828 4.419054 5.279474 6.133523 5.691574 7.202289 6.822205 7.508266 3.094864 3.923470 3.837781 2.365355 3.870951 0.000000 4.359975 2.589747 4.568521 5.853980 2.606217 2.196921 3.501475 2.898224 3.676295 1.100732 3.936644 2.162571 3.461656 4.004641 4.457029 5.446553 4.475632 6.298678 5.472280 6.312160 2.467318 4.382333 3.836778 3.446786 4.709230 1.777916 0.000000 3.385476 5.921412 3.727039 3.950842 4.537004 3.544902 2.207114 4.716585 4.891501 4.010255 1.096443 3.495715 2.144153 7.172369 8.323205 9.511609 8.442735 10.655361 9.707028 10.745758 3.892314 2.487149 4.922970 5.364998 5.603419 4.293159 5.032884 0.000000 4.741042 6.238289 4.452328 5.882244 2.632181 4.014628 3.494314 5.486464 5.810514 3.544801 2.156586 2.203460 1.095725 7.690754 8.534429 9.641861 8.490059 10.597976 9.554244 10.560531 4.263604 4.292152 6.057714 5.880830 6.788115 3.907178 4.343202 2.495677 0.000000 4.836438 2.137719 5.661726 5.546339 6.984899 4.264169 5.301567 2.837751 2.879372 4.677924 6.610469 6.207484 6.973573 1.108648 2.167937 2.632796 3.457558 4.043875 4.620717 4.857244 4.698906 5.531590 3.142954 2.894256 2.777523 4.507880 4.466374 7.473122 8.047150 0.000000 5.050841 2.115916 6.249491 5.526959 7.165967 3.980089 4.979466 2.604758 3.339441 4.858729 6.380547 6.298688 6.904216 1.113340 2.178862 3.232526 2.915678 4.452274 4.226533 4.853704 4.047164 4.921886 2.301448 3.849633 3.221641 5.057846 4.681320 7.169467 7.992284 1.800728 0.000000 7.111563 3.894103 7.715910 7.889379 8.349322 6.273501 7.500957 5.029452 5.158230 6.361848 8.718643 7.845381 8.864464 2.751236 2.179912 1.097123 3.439974 2.177333 3.919542 3.440704 6.551419 7.804484 5.356573 4.890020 5.075420 6.196463 5.813849 9.659619 9.892140 2.375735 3.452349 0.000000 6.599678 2.726571 7.565266 7.479670 6.364556 4.314702 5.704733 3.824023 5.136536 4.749116 6.751060 5.897614 6.826284 2.741726 2.175835 3.435139 1.095606 3.920900 2.179462 3.444215 3.809095 5.868174 3.849090 5.385968 5.545667 5.382113 4.070474 7.683571 7.781942 3.809160 2.901499 4.342561 0.000000 9.373990 5.689879 9.922148 10.253757 9.582757 8.064405 9.455932 7.042850 7.448832 7.981493 10.576199 9.334457 10.530318 4.719279 3.446809 2.177853 3.920929 1.095532 3.440569 2.179390 8.112740 9.794804 7.351173 7.141167 7.490771 7.978411 7.178868 11.582188 11.495023 4.724884 5.338074 2.503578 5.016387 0.000000 8.994616 4.965701 9.807443 9.945933 7.910365 6.656107 8.106688 6.241637 7.436862 6.765586 9.023718 7.767598 8.882115 4.716783 3.445776 3.918138 2.175506 3.439296 1.095679 2.179796 6.115965 8.336797 6.340621 7.491856 7.821180 7.363588 5.854874 9.994744 9.737232 5.588392 5.003718 5.015176 2.509370 4.346671 0.000000 10.157967 6.099158 10.813418 11.119618 9.399791 8.222788 9.709441 7.518979 8.363872 8.151901 10.709960 9.307625 10.543890 5.447972 3.935026 3.442297 3.442786 2.179905 2.182044 1.095605 7.946930 10.018543 7.739468 8.198704 8.598938 8.466160 7.201099 11.730217 11.434654 5.932549 5.926967 4.345892 4.349890 2.512435 2.512354 0.000000 C15H16O4S 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 0 276.2230999999998 AuxInfo=1/0/N:20,18,19,16,17,13,11,10,14,9,15,12,6,8,7,5,3,4,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,16.1,17.1,18.1/rA:36SOO1O1O1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1s6;s2s6;s1s8;s6;s7;s5s10;s11s12;s2;s14;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s13;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5361093 0.1525424 0.1294326 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= 12246 NPrTT= 61892 LenC2= 10474 LenP2D= 33105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.06D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1278.12045945995 -1278.19878880600 -0.078329346059 -1277.89960032906 0.299188476940 -1276.22754559902 1.672054730047 -1276.22736439551 0.000181203508 -1275.60821168049 0.619152715018 -1274.56275954751 1.045452132981 -1263.62470120905 10.938058338465 -1276.94395613347 -13.319254924422 -1274.42133583874 2.522620294723 -1278.40106878633 -3.979732947582 -1278.50089497261 -0.099826186282 -1278.68085083281 -0.179955860201 -1278.76159680360 -0.080745970787 -1278.76868067036 -0.007083866763 -1278.77070846268 -0.002027792324 -1278.77087449844 -0.000166035755 -1278.77101579686 -0.000141298420 -1278.77107851974 -0.000062722886 -1278.77113566983 -0.000057150081 -1278.77114434545 -0.000008675625 -1278.77114482144 -0.000000475988 -1278.77114488678 -0.000000065339 -1278.77114489034 -0.000000003566 -1278.77114489195 -0.000000001603 -1278.77114489207 -0.000000000125 -1278.77114489207 0.000000000006 -1278.77114489 27 1.273444931030e+03 -6.288814507847e+03 2.091956461000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 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= 760000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 7.75D+02 1.71D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.79D+02 2.85D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D+00 1.66D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 5.66D-04 1.98D-03. 86 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.61D-08 1.99D-05. 8 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.01D-11 3.24D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.19D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 529 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.973 -12.127 218.155 -15.980 -5.501 146.614 394.147 -60.838 539.293 -31.214 14.173 346.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4189S 2017-07-15T23:57:11.000+02:00 -88.28192 -18.79949 -18.77196 -18.76989 -18.76679 -10.00251 -10.00144 -9.97782 -9.97413 -9.96396 -9.95884 -9.95536 -9.94001 -9.93144 -9.92262 -9.92146 -9.91982 -9.91943 -9.91912 -9.91854 -7.87488 -5.89519 -5.89313 -5.89098 -0.97087 -0.96509 -0.95926 -0.88023 -0.81656 -0.79197 -0.75986 -0.71635 -0.71119 -0.69193 -0.68782 -0.65593 -0.62302 -0.59635 -0.56269 -0.55977 -0.55289 -0.53994 -0.49918 -0.48614 -0.48157 -0.47591 -0.44656 -0.44295 -0.43482 -0.42595 -0.42304 -0.41834 -0.41037 -0.40449 -0.40301 -0.38977 -0.38744 -0.38344 -0.37728 -0.37161 -0.36388 -0.34830 -0.33709 -0.33135 -0.32445 -0.31821 -0.31352 -0.30048 -0.28211 -0.25661 -0.24714 -0.24518 -0.24192 -0.23960 -0.23452 -0.22864 -0.21207 -0.13464 -0.08264 -0.06342 -0.05627 -0.05056 -0.03255 -0.00284 0.01156 0.04102 0.05613 0.06503 0.07441 0.08242 0.08525 0.09058 0.10198 0.10615 0.10971 0.11841 0.12074 0.13126 0.13224 0.13937 0.14436 0.14895 0.15188 0.15351 0.15808 0.16453 0.18141 0.18380 0.19683 0.20391 0.20998 0.22069 0.22556 0.23173 0.23743 0.24683 0.26235 0.26634 0.27031 0.27755 0.28162 0.28538 0.29811 0.30144 0.31312 0.31842 0.32529 0.32912 0.33894 0.34371 0.34923 0.35051 0.35619 0.35960 0.36538 0.36924 0.37509 0.38315 0.38998 0.39660 0.39963 0.40585 0.41218 0.41549 0.42509 0.42731 0.42931 0.45198 0.46424 0.47204 0.47348 0.48141 0.48821 0.49559 0.50831 0.54819 0.55635 0.57826 0.58583 0.59152 0.60244 0.60655 0.61657 0.62869 0.63614 0.64791 0.65301 0.68467 0.70182 0.71490 0.73202 0.75205 0.75466 0.77087 0.77931 0.79522 0.81595 0.84127 0.84244 0.86058 0.87891 0.89192 0.89579 0.89953 0.91183 0.92549 0.92787 0.94229 0.95406 0.97646 0.98439 0.99574 1.01690 1.02556 1.04527 1.06790 1.08218 1.09149 1.10974 1.12764 1.13859 1.15744 1.18128 1.22960 1.27723 1.29056 1.29264 1.30560 1.34253 1.34387 1.36408 1.45646 1.46697 1.50458 1.66809 1.79741 5.10744 5.11206 5.14787 7.33480 22.29917 22.34690 22.47148 22.50151 22.51093 22.54110 22.55230 22.58311 22.60506 22.61509 22.63715 22.64687 22.66602 22.68250 22.76211 41.41386 41.42041 41.53293 41.54722 191.56390 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 S O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.925394 -0.273561 -0.533991 -0.545072 -0.197645 -0.210650 -0.422704 0.028304 -0.669013 -0.547711 -0.106951 0.147764 -0.274969 -0.396185 0.477796 -0.443835 -0.363270 -0.218186 -0.219033 -0.234315 0.283185 0.318530 0.227085 0.308177 0.292689 0.268365 0.293219 0.245653 0.261985 0.211605 0.201719 0.231930 0.240454 0.230803 0.229604 0.232830 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 O C C C C C C C C C C C C C C C 0.925394 -0.273561 -0.533991 -0.545072 -0.197645 0.072535 -0.104174 0.255389 -0.068147 0.013874 0.138702 0.147764 -0.012984 0.017139 0.477796 -0.211905 -0.122816 0.012617 0.010570 -0.001484 0.00000 -1.96972313e+00 -4.04526920e-01 -1.50784710e+00 2.41973447e+02 -1.21265071e+01 2.18155212e+02 -1.59799757e+01 -5.50117280e+00 1.46613561e+02 -11.8458 -5.2263 -0.0016 -0.0008 0.0009 5.5869 13.5822 18.5802 36.9281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8065 17.1748 36.9080 48.1648 68.4548 88.1988 116.6990 126.6146 139.7112 168.6177 196.9596 234.4243 239.3275 241.6613 260.0387 293.9303 353.3108 371.4425 401.9165 402.7196 409.0247 432.6146 460.5769 479.2352 482.9309 557.0746 577.4003 590.2335 616.6631 618.0069 671.5035 700.6005 707.9533 750.5730 798.9058 805.7968 820.1227 835.3780 852.0921 859.9881 888.9285 900.9679 912.5795 925.3756 954.5044 976.5788 984.7215 990.2039 992.8680 998.2908 1000.2827 1003.4394 1025.3983 1033.3893 1082.2642 1088.3845 1096.9847 1102.8202 1131.6183 1152.0523 1173.8637 1179.5288 1186.7363 1195.3540 1215.4218 1225.3405 1244.1450 1257.0126 1272.4290 1310.5663 1318.8416 1330.1871 1339.8626 1361.7382 1372.8856 1384.2794 1390.7184 1421.4664 1441.9594 1446.4118 1475.6386 1486.6470 1587.6308 1597.0492 1607.7711 1617.4454 2926.1697 2934.1067 2981.4528 2998.8595 3001.4838 3064.2089 3068.9342 3104.7118 3120.4448 3129.2807 3134.7936 3141.3157 3152.6127 3161.6206 3164.7345 3167.4449 3.8045 4.9098 6.3620 9.7007 4.1285 4.9272 5.8874 5.8046 4.8123 5.8354 7.1279 4.5265 5.9153 4.0949 4.8328 3.4724 3.5513 5.5538 3.4418 3.9552 3.3517 5.3829 4.6850 4.3949 4.8675 4.3390 4.8286 3.5868 6.2747 3.1523 3.7188 1.9302 3.7653 1.6706 1.7826 12.8025 3.0162 2.3949 1.2538 2.7935 3.8887 4.2529 1.5833 2.6900 2.7220 1.3936 2.1338 3.7127 2.1034 1.3531 1.4353 2.2570 2.3636 3.6614 1.8156 1.5935 1.5125 1.6515 1.5379 1.2464 1.0565 1.1820 1.1094 1.1066 1.6035 2.3344 1.4645 1.8491 1.2917 1.3775 1.3637 1.4191 1.4039 1.4652 1.7503 2.0499 3.3788 1.1130 2.1215 1.0888 1.1233 2.2693 9.3281 6.1351 6.6013 6.1486 1.0616 1.0834 1.0691 1.0996 1.0823 1.0553 1.0873 1.0929 1.0874 1.0864 1.0877 1.0915 1.0963 1.1123 1.0985 1.1016 0.0004 0.0009 0.0051 0.0133 0.0114 0.0226 0.0472 0.0548 0.0553 0.0978 0.1629 0.1466 0.1996 0.1409 0.1925 0.1768 0.2612 0.4515 0.3276 0.3779 0.3304 0.5936 0.5856 0.5947 0.6689 0.7934 0.9485 0.7362 1.4059 0.7094 0.9880 0.5582 1.1119 0.5545 0.6703 4.8977 1.1953 0.9847 0.5364 1.2173 1.8104 2.0340 0.7769 1.3572 1.4611 0.7831 1.2191 2.1448 1.2217 0.7945 0.8461 1.3389 1.4642 2.3037 1.2530 1.1122 1.0724 1.1834 1.1603 0.9747 0.8577 0.9689 0.9205 0.9316 1.3956 2.0651 1.3356 1.7214 1.2322 1.3940 1.3975 1.4794 1.4849 1.6008 1.9437 2.3144 3.8503 1.3250 2.5990 1.3421 1.4411 2.9550 13.8530 9.2195 10.0537 9.4773 5.3556 5.4952 5.5991 5.8264 5.7448 5.8381 6.0337 6.2067 6.2385 6.2678 6.2976 6.3457 6.4197 6.5506 6.4824 6.5119 0.2795 0.9104 0.1313 7.3583 2.0709 1.4984 1.2012 5.2229 4.8355 11.4879 1.4262 1.4150 4.0130 0.8325 5.6375 5.9535 2.3199 10.1507 5.4321 8.7231 16.6773 42.6606 0.1272 2.3608 7.8592 1.3498 23.7903 7.1005 0.3898 1.7904 7.2583 41.8888 4.9446 69.0464 37.8077 120.2262 5.3394 9.4138 0.3834 12.1243 13.5623 4.2273 13.0665 10.7002 59.8283 0.0729 8.9656 1.0836 14.1463 3.7349 0.8175 33.6624 47.7419 134.2285 3.2703 10.5461 7.0979 12.4098 3.0574 18.2328 0.3084 12.0555 0.9291 11.8151 3.9202 9.3272 34.2679 17.1667 9.1751 5.5724 11.5618 2.2079 28.4565 3.7437 10.4738 21.7668 4.4297 12.5406 12.8570 10.5268 9.5382 5.0676 110.9414 0.8451 114.8177 0.5473 38.4903 41.4827 0.4840 28.1611 9.7711 0.4635 4.2671 1.6275 7.3467 0.2039 4.3512 15.5046 36.3698 0.4641 8.9850 18.5342 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.06 0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.01 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