Gaussian 09 GINC-KIMIK2068 CBGUSER 000286909 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.23989999999975 0 1 AuxInfo=1/0/N:10,11,12,23,22,16,14,17,21,20,13,9,15,19,18,8,7,5,6,3,4,2,1/E:(1,2,3)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:40SOO1O1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s8;s8;s8;s8;s9;s9;s2s13;s14;s15s16;s1;s7s18;s18;s19;s20;s21s22;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16491.inp" -scrdir="/scratch/" chk=000286909.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286909 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 2 3 4 18 15 7 7 19 9 10 11 12 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 35 36 19 20 21 22 37 23 38 23 39 40 1.6955 1.4276 1.443 1.7548 1.3893 1.2177 1.2169 1.4965 1.5326 1.5419 1.5412 1.5396 1.3993 1.4087 1.0949 1.0949 1.0954 1.0948 1.0943 1.0966 1.0951 1.0953 1.0964 1.4004 1.0903 1.3965 1.0891 1.3969 1.3978 1.09 1.0909 1.4001 1.3943 1.3962 1.4047 1.101 1.4026 1.0966 1.3941 1.0923 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 9 9 9 10 10 11 8 8 13 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 9 9 15 9 9 16 2 2 13 14 14 17 15 15 16 1 1 19 7 7 18 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 18 4 18 18 15 6 19 19 10 11 12 11 12 12 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 13 17 17 17 35 35 16 36 36 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40 111.8352 105.4839 98.1746 119.4353 112.0943 107.5402 119.2839 126.2148 117.5507 116.2324 109.7616 107.4764 111.9918 110.1462 108.2003 109.2638 121.644 119.6095 118.712 111.1582 112.0395 111.1594 107.123 107.5829 107.552 111.7936 111.3337 111.1685 107.585 107.2034 107.5346 111.1189 111.5265 111.8359 107.4046 106.926 107.7903 118.7839 122.6099 118.6027 121.2414 119.5822 119.1759 115.665 120.9238 123.3138 120.7624 119.8527 119.3848 117.1782 121.3135 121.5083 124.1399 117.1568 118.6983 120.0523 118.2894 121.6536 120.3967 120.1235 119.4794 119.0173 120.1633 120.8193 120.2028 119.5501 120.2471 120.0255 119.5739 120.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 18 2 2 3 3 4 4 1 1 5 5 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 14 14 8 8 13 13 9 9 33 33 9 9 34 34 2 2 13 13 14 14 35 35 1 1 20 20 1 1 19 19 7 7 18 18 18 18 37 37 19 19 38 38 20 20 39 39 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 18 18 18 18 18 18 15 15 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 15 15 19 20 19 20 19 20 13 17 18 21 18 21 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 2 17 2 17 17 35 17 35 16 36 16 36 15 36 15 36 7 21 7 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 62.5929 -68.7344 -179.5725 -63.6752 117.1558 53.9605 -125.2084 -172.8386 7.9925 -125.7107 57.7612 -176.7366 4.0457 3.7648 -175.4529 -136.4109 45.7545 103.801 -74.0335 -16.2108 165.9546 176.5117 -63.6681 56.7004 -65.3434 54.4768 174.8453 54.0331 173.8533 -65.7782 60.092 -179.5451 -59.6713 -59.4509 60.912 -179.2142 -178.1782 -57.8153 62.0586 -178.2717 -58.4667 62.3227 -57.1654 62.6396 -176.5711 62.7662 -177.4288 -56.6395 -178.9084 0.4027 -1.055 178.2561 178.4608 -1.2679 0.5627 -179.166 -175.4435 0.9923 5.2175 -178.3467 0.0604 -179.9009 179.7901 -0.1711 175.886 -4.134 -0.3689 179.6111 -0.1644 179.8556 179.797 -0.183 2.5367 -178.2725 -178.3063 0.8845 178.4872 -1.7432 -0.7286 179.041 178.786 -1.118 -0.4186 179.6774 0.1232 -179.9492 -179.6479 0.2797 -0.208 179.9672 179.6953 -0.1295 0.3536 -179.8231 -179.5735 0.2498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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= 15576 NPrTT= 79139 LenC2= 13157 LenP2D= 40731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.82D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00232 0.00292 0.00386 0.00445 0.01014 0.01178 0.01449 0.01519 0.01663 0.01736 0.02041 0.02064 0.02072 0.02079 0.02086 0.02095 0.02099 0.02108 0.02122 0.02126 0.02129 0.02132 0.02138 0.02162 0.03552 0.04982 0.05073 0.05271 0.05342 0.05363 0.05534 0.05542 0.05584 0.05928 0.06800 0.10948 0.11502 0.12647 0.12786 0.14965 0.15361 0.15780 0.15956 0.15988 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16014 0.16027 0.16030 0.16065 0.16067 0.16132 0.16250 0.18315 0.20259 0.21701 0.21979 0.22031 0.22681 0.23342 0.23651 0.23972 0.25479 0.25692 0.26403 0.26557 0.28407 0.28500 0.28657 0.29069 0.29705 0.32494 0.33600 0.34017 0.34077 0.34108 0.34202 0.34224 0.34240 0.34263 0.34299 0.34309 0.34375 0.34525 0.34554 0.34714 0.34825 0.34911 0.35254 0.35465 0.41121 0.41476 0.41848 0.42398 0.44153 0.44674 0.45616 0.45748 0.46115 0.46167 0.46538 0.46946 0.49040 0.60155 0.66982 0.93748 0.97159 1.03012 RFO step: Lambda=-1.18900056D-07. 1 2 3 0.00197664 0.00000174 0.00000000 0.00000112 0.00000008 0.00000008 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 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 3.91392 3.07022 3.07979 3.67132 2.59925 2.43784 2.43061 2.81099 2.92117 2.94535 2.94620 2.92901 2.66477 2.69783 2.08996 2.08859 2.08896 2.08834 2.09001 2.08833 2.08853 2.08915 2.08827 2.69966 2.06383 2.67594 2.07146 2.69524 2.65736 2.06983 2.06820 2.66926 2.65505 2.67288 2.67186 2.07039 2.66165 2.06631 2.66943 2.06836 2.06794 2.01592 1.87047 1.71495 2.03909 1.97279 1.81328 2.01736 2.17080 2.05864 2.05372 1.90797 1.90317 1.95746 1.91026 1.89265 1.89189 2.13904 2.09268 2.05140 1.91957 1.95469 1.93528 1.88031 1.88869 1.88313 1.95314 1.91936 1.93412 1.88172 1.88368 1.88980 1.90980 1.95194 1.95318 1.87850 1.87929 1.88823 2.10869 2.12717 2.04733 2.12852 2.08520 2.06943 2.09132 2.08236 2.10851 2.10032 2.08871 2.09413 2.06822 2.07954 2.13525 2.22009 1.96051 2.10243 2.15192 2.03952 2.09164 2.08778 2.07276 2.12264 2.09164 2.06075 2.13078 2.09733 2.08423 2.10163 2.09547 2.08888 2.09883 0.65614 -1.64998 2.75897 -1.21789 1.94300 0.91681 -2.20548 -3.13901 0.02188 -1.54378 1.64511 -3.06032 0.09718 0.08835 -3.03734 -2.11719 1.03653 2.07818 -1.05128 -0.01741 3.13631 -3.13116 -1.04088 1.06373 -1.04772 1.04256 -3.13602 1.01301 3.10330 -1.07528 1.03629 3.12721 -1.06716 -1.05010 1.04081 3.12963 -3.11132 -1.02040 1.06841 3.13472 -1.06870 1.05318 -1.03981 1.03996 -3.12135 1.03257 3.11234 -1.04897 3.13773 -0.00430 -0.01572 3.12543 3.12876 -0.00352 -0.00130 -3.13358 -3.05553 0.03804 0.08648 -3.10313 -0.00363 -3.13818 3.12874 -0.00581 3.05176 -0.07070 -0.04206 3.11867 0.02499 -3.13639 -3.12367 -0.00186 0.05120 -3.10675 -3.11110 0.01413 3.11352 -0.02563 -0.01024 3.13380 3.11752 -0.01921 -0.00874 3.13771 0.00103 -3.13970 3.14010 -0.00063 -0.00038 -3.13827 3.13614 -0.00174 0.00426 -3.14106 -3.13820 -0.00033 -0.00006 -0.00001 0.00006 -0.00009 0.00001 0.00000 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00008 0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00004 -0.00004 0.00004 -0.00006 0.00002 -0.00008 0.00014 -0.00007 -0.00002 -0.00001 0.00003 0.00007 -0.00009 0.00002 0.00004 0.00007 -0.00011 -0.00004 0.00000 0.00004 -0.00003 -0.00003 0.00006 -0.00037 -0.00018 -0.00048 -0.00049 -0.00032 -0.00043 -0.00027 -0.00049 -0.00033 0.00082 0.00093 0.00115 0.00123 0.00111 0.00119 -0.00144 -0.00197 -0.00140 -0.00193 -0.00147 -0.00201 0.00017 0.00019 0.00017 0.00020 0.00022 0.00020 0.00017 0.00019 0.00017 0.00009 0.00009 0.00005 0.00023 0.00023 0.00019 0.00022 0.00022 0.00019 -0.00170 -0.00172 -0.00169 -0.00184 -0.00187 -0.00184 -0.00186 -0.00188 -0.00185 -0.00018 -0.00020 0.00034 0.00032 0.00042 0.00027 -0.00008 -0.00024 -0.00020 -0.00031 -0.00018 -0.00029 -0.00022 -0.00018 -0.00006 -0.00002 -0.00009 -0.00006 0.00001 0.00004 0.00025 0.00021 0.00021 0.00017 0.00025 0.00017 0.00008 -0.00001 -0.00017 -0.00015 -0.00002 0.00000 -0.00008 -0.00010 0.00000 -0.00002 0.00005 0.00003 0.00003 0.00001 0.00003 0.00004 0.00006 0.00006 -0.00006 -0.00006 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-0.00035 -0.00026 -0.00042 -0.00033 0.00117 0.00123 0.00134 0.00139 0.00124 0.00129 -0.00124 -0.00181 -0.00118 -0.00175 -0.00124 -0.00181 0.00032 0.00037 0.00033 0.00033 0.00038 0.00033 0.00032 0.00037 0.00033 0.00029 0.00027 0.00023 0.00046 0.00044 0.00040 0.00041 0.00038 0.00034 -0.00160 -0.00163 -0.00163 -0.00175 -0.00178 -0.00178 -0.00174 -0.00177 -0.00177 -0.00011 -0.00015 0.00044 0.00040 0.00038 0.00024 -0.00015 -0.00030 -0.00029 -0.00035 -0.00025 -0.00031 -0.00024 -0.00017 -0.00010 -0.00003 -0.00010 -0.00004 -0.00006 0.00001 0.00035 0.00028 0.00027 0.00021 0.00016 0.00011 0.00007 0.00002 -0.00014 -0.00012 -0.00005 -0.00003 -0.00006 -0.00007 -0.00002 -0.00002 0.00008 0.00005 0.00006 0.00003 0.00004 0.00004 0.00005 0.00005 -0.00008 -0.00007 -0.00005 -0.00005 3.91410 3.07013 3.07978 3.67083 2.59907 2.43776 2.43051 2.81123 2.92123 2.94529 2.94616 2.92900 2.66466 2.69790 2.08997 2.08862 2.08897 2.08833 2.09002 2.08832 2.08853 2.08913 2.08827 2.69982 2.06381 2.67588 2.07146 2.69526 2.65736 2.06984 2.06820 2.66928 2.65504 2.67286 2.67184 2.07041 2.66163 2.06632 2.66945 2.06835 2.06793 2.01572 1.87013 1.71585 2.03917 1.97238 1.81341 2.01710 2.17094 2.05864 2.05358 1.90779 1.90327 1.95752 1.91025 1.89272 1.89186 2.13909 2.09260 2.05144 1.91960 1.95465 1.93527 1.88035 1.88867 1.88312 1.95322 1.91935 1.93411 1.88167 1.88370 1.88978 1.90979 1.95203 1.95310 1.87843 1.87937 1.88823 2.10871 2.12718 2.04729 2.12850 2.08520 2.06946 2.09160 2.08219 2.10841 2.10032 2.08874 2.09410 2.06828 2.07946 2.13527 2.21990 1.96066 2.10246 2.15199 2.03953 2.09155 2.08782 2.07266 2.12270 2.09171 2.06083 2.13063 2.09727 2.08427 2.10164 2.09548 2.08884 2.09886 0.65626 -1.64948 2.75909 -1.21836 1.94262 0.91646 -2.20575 -3.13943 0.02155 -1.54260 1.64635 -3.05898 0.09856 0.08959 -3.03605 -2.11843 1.03472 2.07700 -1.05303 -0.01865 3.13450 -3.13084 -1.04051 1.06406 -1.04740 1.04294 -3.13569 1.01334 3.10367 -1.07496 1.03658 3.12748 -1.06693 -1.04964 1.04125 3.13003 -3.11091 -1.02002 1.06876 3.13312 -1.07033 1.05155 -1.04156 1.03818 -3.12313 1.03083 3.11057 -1.05074 3.13762 -0.00445 -0.01528 3.12584 3.12915 -0.00328 -0.00145 -3.13388 -3.05582 0.03769 0.08623 -3.10344 -0.00387 -3.13835 3.12864 -0.00584 3.05165 -0.07074 -0.04212 3.11867 0.02534 -3.13610 -3.12340 -0.00165 0.05137 -3.10664 -3.11104 0.01414 3.11338 -0.02574 -0.01029 3.13377 3.11746 -0.01928 -0.00876 3.13769 0.00111 -3.13965 3.14016 -0.00060 -0.00034 -3.13823 3.13620 -0.00169 0.00419 -3.14113 -3.13825 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.006827 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.410017e-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 1 1 1 1 2 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 2 3 4 18 15 7 7 19 9 10 11 12 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 35 36 19 20 21 22 37 23 38 23 39 40 2.0712 1.6247 1.6298 1.9428 1.3755 1.2901 1.2862 1.4875 1.5458 1.5586 1.5591 1.55 1.4101 1.4276 1.106 1.1052 1.1054 1.1051 1.106 1.1051 1.1052 1.1055 1.1051 1.4286 1.0921 1.416 1.0962 1.4263 1.4062 1.0953 1.0944 1.4125 1.405 1.4144 1.4139 1.0956 1.4085 1.0934 1.4126 1.0945 1.0943 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 5 5 6 9 9 9 10 10 11 8 8 13 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 9 9 15 9 9 16 2 2 13 14 14 17 15 15 16 1 1 19 7 7 18 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 18 4 18 18 15 6 19 19 10 11 12 11 12 12 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 13 17 17 17 35 35 16 36 36 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40 115.504 107.1702 98.2597 116.8314 113.0323 103.8932 115.5861 124.3775 117.9515 117.6696 109.3189 109.0439 112.1542 109.4497 108.4411 108.3971 122.558 119.9017 117.5368 109.9831 111.9953 110.8832 107.7338 108.2138 107.8956 111.9065 109.9712 110.817 107.8148 107.9271 108.2777 109.4232 111.8382 111.9089 107.6301 107.6756 108.1877 120.8188 121.8779 117.3033 121.9552 119.4729 118.5698 119.8241 119.3107 120.8088 120.3395 119.6745 119.9847 118.5005 119.1489 122.3411 127.2017 112.3289 120.4604 123.2958 116.8557 119.8423 119.6212 118.7605 121.6181 119.8421 118.0724 122.0849 120.1681 119.4175 120.4144 120.0616 119.6839 120.2542 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 18 2 2 3 3 4 4 1 1 5 5 6 6 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 14 14 8 8 13 13 9 9 33 33 9 9 34 34 2 2 13 13 14 14 35 35 1 1 20 20 1 1 19 19 7 7 18 18 18 18 37 37 19 19 38 38 20 20 39 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 18 18 18 18 18 18 15 15 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 15 15 19 20 19 20 19 20 13 17 18 21 18 21 13 14 13 14 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 2 17 2 17 17 35 17 35 16 36 16 36 15 36 15 36 7 21 7 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 37.594 -94.5371 158.0773 -69.78 111.3259 52.5293 -126.3648 -179.8521 1.2538 -88.4519 94.2581 -175.3437 5.5678 5.0619 -174.0266 -121.3062 59.3887 119.071 -60.234 -0.9974 179.6976 -179.4023 -59.6379 60.9471 -60.03 59.7343 -179.6806 58.0414 177.8057 -61.6092 59.3751 179.1758 -61.1439 -60.1666 59.6341 179.3145 -178.2654 -58.4647 61.2156 179.6061 -61.2318 60.3427 -59.5767 59.5854 -178.8401 59.162 178.324 -60.1014 179.7787 -0.2465 -0.9007 179.0741 179.265 -0.2017 -0.0745 -179.5411 -175.069 2.1797 4.9551 -177.7962 -0.2078 -179.8043 179.2635 -0.333 174.8528 -4.0508 -2.4099 178.6865 1.4318 -179.7016 -178.973 -0.1064 2.9336 -178.0038 -178.2531 0.8094 178.3915 -1.4682 -0.5866 179.5537 178.6207 -1.1006 -0.501 179.7777 0.059 -179.8917 179.9146 -0.0361 -0.0218 -179.8095 179.6879 -0.0998 0.2443 -179.9693 -179.8055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.23989999999975 AuxInfo=1/0/N:10,11,12,23,22,16,14,17,21,20,13,9,15,19,18,8,7,5,6,3,4,2,1/E:(1,2,3)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:40SOO1O1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s8;s8;s8;s8;s9;s9;s2s13;s14;s15s16;s1;s7s18;s18;s19;s20;s21s22;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.695485 0.000000 1.427642 2.591026 0.000000 1.442996 2.502643 2.478954 0.000000 4.354362 4.234326 4.285962 5.729569 0.000000 2.608911 2.396925 2.456319 4.034971 2.171310 0.000000 3.138871 3.120397 3.184895 4.516579 1.217720 1.216877 0.000000 6.225413 4.921103 6.149064 6.892361 6.961656 5.407679 6.451772 0.000000 4.933373 3.646110 5.021571 5.449621 6.463979 4.641922 5.728136 1.532550 0.000000 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-0.07939 -0.14993 0.13172 1.17438 0.81402 0.75642 0.56491 0.88342 0.96650 0.76764 -0.03495 0.18772 0.16293 1.17437 0.81402 0.75816 0.55425 0.87903 0.97276 0.77214 0.06472 0.15345 0.18309 1.17441 0.81410 0.76044 0.52836 0.90324 0.93756 0.77178 0.10023 0.03496 0.18631 1.17441 0.81410 0.76081 0.53163 0.91606 0.92098 0.77572 0.13522 -0.04979 0.20893 0.51529 0.26926 0.51814 0.27170 0.51427 0.25822 0.51652 0.25975 0.51572 0.27017 0.51382 0.25461 0.51528 0.26246 0.51480 0.26160 0.51608 0.26154 0.51239 0.21366 0.52032 0.24897 0.51878 0.25216 0.50933 0.20168 0.50230 0.19735 0.50337 0.20212 0.51359 0.23061 0.51367 0.23322 3.6804 -0.4505 3.3796 5.0170 -96.4611 -145.9345 -149.4024 -1.9122 10.1568 0.3209 34.1383 -15.3352 -18.8031 -1.9122 10.1568 0.3209 203.5920 -38.6081 -32.0589 6.2670 -9.6531 35.7485 31.8338 8.3063 -6.4753 -4.3897 -8135.3278 -2231.2085 -730.4926 87.1796 290.1306 102.5227 -130.1101 -24.2259 -117.0939 -1759.8668 -1674.1296 -481.5289 -6.2004 27.3969 41.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.23989999999975 AuxInfo=1/0/N:10,11,12,16,14,17,13,9,15,8,2;23,22,21,20,19,18,7,5,6,3,4,1/E:(1,2,3);(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:40S3O1O1O1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s8;s8;s8;s9;s9;s2s13;s14;s15s16;s1;s7s18;s18;s19;s20;s21s22;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.071157 0.000000 1.624690 3.134815 0.000000 1.629756 2.989774 2.772367 0.000000 4.703871 4.848286 4.730858 6.186042 0.000000 2.907069 2.944801 2.830540 4.525621 2.278689 0.000000 3.418046 3.676714 3.578246 4.912575 1.290050 1.286225 0.000000 6.109630 5.018230 5.649941 7.264944 6.781697 5.029886 6.236052 0.000000 4.960386 3.715891 4.777308 5.955887 6.500327 4.486993 5.713826 1.545818 0.000000 7.349033 5.955599 7.080274 8.448518 7.751073 6.191073 7.310687 1.558614 2.532384 0.000000 6.712133 5.977600 5.956237 7.753855 7.747898 5.916951 7.167842 1.559060 2.528431 2.545233 0.000000 6.015267 5.113169 5.443340 7.404128 5.664759 4.251069 5.346301 1.549966 2.568849 2.521915 2.521579 0.000000 3.712617 2.426377 3.730525 4.856302 5.307247 3.224043 4.416870 2.593102 1.410135 3.653342 3.633432 2.899809 0.000000 5.467411 4.175756 5.440681 6.115782 7.728187 5.627306 6.832755 2.574487 1.427631 3.087313 3.089422 3.901606 2.426529 0.000000 2.939760 1.375462 3.482502 3.764100 5.620342 3.509642 4.532342 3.904342 2.468510 4.822966 4.808789 4.326898 1.428597 2.802400 0.000000 4.985433 3.687053 5.276135 5.301212 7.955900 5.804536 6.918129 3.892027 2.486604 4.412892 4.403449 5.053973 2.829436 1.416047 2.434272 0.000000 3.767120 2.418026 4.366174 4.047566 7.025878 4.909234 5.905740 4.427066 2.881944 5.150874 5.127668 5.240770 2.482391 2.448324 1.426258 1.406213 0.000000 1.942780 3.036478 2.980587 2.819755 3.687499 2.862352 2.552407 7.305790 6.302328 8.447681 8.108840 6.885493 4.917750 7.002007 4.281316 6.583255 5.289443 0.000000 3.014631 3.667147 3.638201 4.182460 2.382406 2.375715 1.487514 7.294786 6.522355 8.379672 8.200567 6.599906 5.135175 7.444843 4.831353 7.250757 6.047620 1.412514 0.000000 2.796864 3.939979 3.989349 2.881938 4.827346 4.263555 3.830701 8.570206 7.458600 9.678057 9.354447 8.242798 6.093088 7.999052 5.240305 7.383898 6.017135 1.404990 2.445672 0.000000 4.304092 4.913251 4.968268 5.239858 2.736368 3.628788 2.472694 8.568899 7.845734 9.578168 9.528827 7.777652 6.459395 8.780700 6.139824 8.561337 7.324496 2.446253 1.414425 2.828697 0.000000 4.151242 5.115435 5.229065 4.271685 5.007731 5.065943 4.305830 9.674519 8.636205 10.728814 10.535609 9.209582 7.240458 9.251800 6.462482 8.670857 7.295556 2.436553 2.819938 1.413889 2.443893 0.000000 4.751324 5.520475 5.631149 5.273564 4.144662 4.812256 3.776821 9.673358 8.805486 10.683638 10.612419 9.004592 7.397111 9.599016 6.846694 9.195621 7.870104 2.818212 2.442766 2.449884 1.408485 1.412603 0.000000 8.206205 6.913005 7.802702 9.379750 8.189550 6.803024 7.886810 2.197861 3.497587 1.105960 2.783048 2.741194 4.569824 4.109306 5.827011 5.473270 6.222405 9.241969 9.064132 10.521722 10.226161 11.534315 11.400337 0.000000 7.744025 6.299927 7.539367 8.675895 8.647369 6.948293 8.103842 2.222877 2.799461 1.105234 2.810922 3.505611 4.089848 2.804045 5.054206 4.087001 5.071433 8.990781 9.066287 10.149319 10.302325 11.263479 11.332372 1.785870 0.000000 7.282332 5.691296 7.218189 8.409729 7.387163 5.988273 7.003420 2.208979 2.793386 1.105431 3.517707 2.784351 3.612065 3.417436 4.692073 4.553017 5.110179 8.193520 8.049347 9.397240 9.164591 10.364361 10.259770 1.791475 1.787281 0.000000 7.115870 6.315033 6.453212 7.971517 8.640527 6.692569 7.966406 2.222058 2.790941 2.813143 1.105102 3.504735 4.066092 2.801001 5.033890 4.070303 5.040437 8.656725 8.890241 9.824743 10.249694 11.067387 11.257330 3.153208 2.626934 3.834463 0.000000 7.640472 6.934052 6.796164 8.757649 8.191335 6.557199 7.758213 2.198119 3.494647 2.779714 1.105984 2.744044 4.555373 4.108997 5.816363 5.464116 6.202943 8.935011 8.901939 10.226418 10.184004 11.357418 11.337325 2.558873 3.143687 3.797148 1.786704 0.000000 6.134467 5.732293 5.185014 7.168270 7.378326 5.488664 6.742327 2.208278 2.788923 3.516769 1.105095 2.779453 3.578171 3.424774 4.669130 4.541878 5.073639 7.581380 7.724137 8.815679 9.074151 10.017450 10.130897 3.797395 3.834049 4.380492 1.787260 1.791944 0.000000 7.046327 6.211246 6.362837 8.455932 6.285587 5.126145 6.138968 2.182471 3.517486 2.742707 2.738606 1.105203 3.997864 4.736807 5.426256 5.989667 6.291798 7.857662 7.474164 9.235177 8.590354 10.156613 9.869176 2.496685 3.757514 3.120715 3.755960 2.495527 3.108955 0.000000 5.932897 4.817039 5.609088 7.370271 5.101202 3.912416 4.876995 2.213460 2.856799 2.779621 3.506427 1.105528 2.863859 4.212654 4.206021 5.224546 5.240691 6.558262 6.148126 7.904220 7.232026 8.770016 8.475010 3.091425 3.815791 2.584615 4.389067 3.764886 3.810077 1.784315 0.000000 5.367414 4.828116 4.591371 6.804055 5.090904 3.592973 4.717458 2.213995 2.850696 3.506743 2.784137 1.105066 2.839026 4.211049 4.187461 5.214855 5.218785 6.241616 5.967557 7.616793 7.178166 8.595372 8.403808 3.764938 4.390323 3.811948 3.817246 3.103042 2.584718 1.784461 1.790534 0.000000 3.650384 2.624759 3.529737 5.049823 4.315162 2.337751 3.539379 2.843690 2.192684 3.967274 3.935155 2.528319 1.092130 3.437512 2.159856 3.920136 3.448780 4.526460 4.475344 5.824991 5.762285 6.859531 6.832719 4.718560 4.638436 3.847161 4.605493 4.694219 3.788953 3.609619 2.321846 2.274427 0.000000 6.517697 5.271558 6.383790 7.120389 8.671113 6.605082 7.830684 2.764615 2.186239 2.923915 2.935954 4.277029 3.423332 1.096169 3.898414 2.165968 3.429541 8.083383 8.505095 9.084887 9.843257 10.345033 10.685564 3.826119 2.301662 3.467384 2.313623 3.831842 3.489295 4.916879 4.712685 4.717060 4.356586 0.000000 5.795668 4.582053 6.133367 5.861095 9.016797 6.861932 7.953295 4.751637 3.470377 5.097108 5.090202 6.029325 3.924542 2.177294 3.433345 1.095308 2.171787 7.433850 8.197936 8.113641 9.489823 9.413722 10.035794 6.128282 4.562973 5.279226 4.549260 6.120194 5.273041 6.906892 6.236615 6.229163 5.015410 2.482555 0.000000 3.785083 2.645013 4.661041 3.640928 7.478409 5.442907 6.297104 5.521273 3.975921 6.211868 6.184378 6.295537 3.464938 3.454903 2.180055 2.195873 1.094442 5.242149 6.181160 5.723506 7.379035 6.996355 7.732265 7.293457 6.083090 6.119788 6.047274 7.269784 6.075718 7.360064 6.245268 6.219860 4.332506 4.350178 2.539209 0.000000 2.798453 4.037299 4.076752 2.253422 5.796635 4.922053 4.707097 8.793026 7.566684 9.911097 9.488824 8.644097 6.271811 7.924987 5.247791 7.155594 5.785690 2.157690 3.428794 1.095605 3.924072 2.196279 3.452652 10.810151 10.275798 9.686949 9.849074 10.424954 8.930837 9.674044 8.387173 8.027937 6.182293 8.990020 7.770732 5.331258 0.000000 5.169787 5.609470 5.662505 6.242831 2.340230 3.902848 2.626161 8.776891 8.218693 9.723596 9.778108 7.828109 6.878440 9.264922 6.748476 9.181309 8.015202 3.423873 2.156810 3.921612 1.093444 3.448420 2.194442 10.280710 10.528844 9.269487 10.576033 10.337186 9.365491 8.541394 7.217388 7.261693 6.063518 10.296656 10.155547 8.169931 5.016713 0.000000 4.962678 5.943601 6.087380 4.770518 6.075627 6.140055 5.400261 10.652425 9.550778 11.692941 11.496647 10.249948 8.170053 10.073604 7.288277 9.387404 7.991778 3.424991 3.914439 2.171931 3.437912 1.094527 2.181490 12.529537 12.181063 11.321114 11.980196 12.348983 10.970002 11.213794 9.815034 9.642254 7.859676 11.164212 10.053532 7.569238 2.525947 4.361431 0.000000 5.844444 6.558414 6.697024 6.309479 4.778893 5.765564 4.641822 10.651490 9.823312 11.619888 11.622909 9.920925 8.417287 10.637788 7.889540 10.239675 8.911344 3.912515 3.433186 3.442609 2.169768 2.179593 1.094304 12.309974 12.295341 11.150844 12.292621 12.317076 11.155193 10.747545 9.342530 9.337367 7.818755 11.722878 11.075023 8.753491 4.362406 2.531328 2.518059 0.000000 0.4416716 0.1370040 0.1151486 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 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 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= 15576 NPrTT= 79139 LenC2= 13015 LenP2D= 40021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1446.19117177598 -1446.38657475943 -0.195402983446 -1444.91570028985 1.470874469578 -1446.78203746791 -1.866337178065 -1446.75034768068 0.031689787232 -1446.69388953448 0.056458146205 -1447.04617897672 -0.352289442244 -1447.06221870612 -0.016039729401 -1447.06813470388 -0.005915997758 -1447.06924336175 -0.001108657868 -1447.06928749379 -0.000044132044 -1447.06930718700 -0.000019693211 -1447.06931127080 -0.000004083793 -1447.06933620888 -0.000024938084 -1447.06934251065 -0.000006301770 -1447.06933368156 0.000008829086 -1447.06934303027 -0.000009348708 -1447.06934356067 -0.000000530394 -1447.06934357216 -0.000000011493 -1447.06934357313 -0.000000000969 -1447.06934357325 -0.000000000118 -1447.06934357327 -0.000000000019 -1447.06934357331 -0.000000000045 -1447.06934357 23 1.443769206917e+03 -7.726668823689e+03 2.670152924542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 1.44798355e+00 -1.77238782e-01 1.32963091e+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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017539032 0.051536878 0.105142055 -0.012548676 0.009005982 0.053064272 -0.036111928 0.082623049 -0.188482048 0.014747693 -0.190266914 0.001434394 0.023386856 0.093574832 0.017115079 -0.074922798 -0.011877122 -0.031253845 0.050216329 -0.044564602 0.015680828 -0.000071193 0.001721233 0.002036579 -0.007294119 0.007269609 0.003199685 -0.002483453 -0.000840098 0.001130764 -0.001054372 0.001729429 -0.004248609 0.002253160 0.000994114 -0.001188431 0.002769179 0.000982762 -0.001107303 -0.006022934 -0.001858233 -0.001377836 -0.009869678 0.002106173 0.000168628 -0.004170350 -0.008949298 -0.002687886 0.002554389 -0.008492778 -0.000341115 0.035740515 0.019075109 0.023914984 0.000471869 0.004093016 -0.000665150 0.002935131 -0.017941704 -0.000388495 0.004245191 0.009589757 0.002524751 0.003931321 -0.010127161 -0.000073190 0.007344254 0.008282939 0.004199403 -0.004103600 0.006194408 -0.000641122 -0.003430755 -0.004444065 -0.002102452 0.002795947 -0.001459020 0.005943229 -0.002768448 -0.006243607 -0.001768996 -0.005632182 0.006008963 0.001345616 0.004956689 0.001369626 -0.002926211 -0.006040628 0.003415917 -0.000549753 0.002709181 -0.001494343 0.006375208 0.003834139 0.002397416 -0.003649091 0.000799668 0.000114215 0.000605554 -0.003269748 -0.001460597 -0.000174687 -0.001397513 -0.003625793 -0.000436169 0.001196186 -0.000250876 0.000889982 -0.002016143 0.004451200 -0.000212834 -0.002961723 -0.001763162 -0.001383463 0.000643711 -0.001128279 0.000160389 0.001099803 0.000251027 0.000727284 0.190266914 0.031906281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1447.17983047776 -1447.17987664303 -0.000046165271 -1447.17986653812 0.000010104904 -1447.17987724211 -0.000010703985 -1447.17987757389 -0.000000331781 -1447.17987772498 -0.000000151086 -1447.17987774740 -0.000000022421 -1447.17987775348 -0.000000006088 -1447.17987775358 -0.000000000090 -1447.17987775353 0.000000000050 -1447.17987775363 -0.000000000102 -1447.17987775 11 1.441133288128e+03 -7.553387164089e+03 2.585974641508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291490 -18.820450 -18.817424 -18.797734 -18.786033 -18.780872 -14.229942 -10.009264 -9.994536 -9.968724 -9.961887 -9.960114 -9.958310 -9.958159 -9.924633 -9.924215 -9.921561 -9.920569 -9.919246 -9.911398 -9.886191 -9.884568 -9.880277 -7.882776 -5.902987 -5.901295 -5.898972 -1.130317 -0.982746 -0.974413 -0.934684 -0.890201 -0.844850 -0.788061 -0.764742 -0.741587 -0.739450 -0.680944 -0.675152 -0.666619 -0.638694 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0.344033 0.346389 0.356281 0.361946 0.363594 0.365816 0.369336 0.374316 0.380844 0.387596 0.390114 0.392402 0.397234 0.409989 0.414036 0.419757 0.437102 0.438354 0.443115 0.449666 0.458108 0.465636 0.468079 0.486239 0.493105 0.497586 0.515897 0.531136 0.535373 0.549831 0.561176 0.564686 0.566385 0.575077 0.578535 0.596045 0.608715 0.620222 0.631875 0.636760 0.644891 0.648969 0.665706 0.671324 0.680921 0.687811 0.694976 0.705663 0.715450 0.746571 0.765172 0.782745 0.789993 0.817066 0.819888 0.832944 0.839806 0.867135 0.881439 0.885369 0.902452 0.924096 0.936448 0.945434 0.952058 0.961037 0.969460 0.973123 0.984321 0.999482 1.029363 1.046135 1.061718 1.068881 1.091098 1.095662 1.111224 1.130298 1.137310 1.143495 1.157128 1.171154 1.182583 1.187286 1.211876 1.255138 1.256904 1.262551 1.296200 1.326691 1.355043 1.390347 1.419634 1.457538 1.530742 1.553045 1.575969 1.723723 1.786207 5.078633 5.115529 5.157395 7.379020 22.218164 22.309597 22.498402 22.525942 22.545410 22.549002 22.598793 22.610989 22.625320 22.629734 22.636660 22.650279 22.702263 22.712081 22.727590 22.781860 31.327715 41.390392 41.435509 41.441797 41.533850 41.556370 191.612791 121.097845 29.115821 29.116668 29.117747 29.118663 29.118448 22.046580 15.954388 15.954126 15.955651 15.954116 15.955632 15.955461 15.954304 15.955190 15.960201 15.954504 15.955186 15.954416 15.952179 15.956601 15.956590 15.956135 18.406710 17.468624 17.474120 17.478240 2.501875 2.612234 2.814035 2.632131 2.880903 1.604708 1.506839 1.820178 1.575101 1.605982 1.642221 2.033019 1.784012 2.361977 1.338455 1.367864 1.679376 1.900475 1.507062 1.641777 2.065019 1.597988 1.697195 1.700570 1.848869 1.211258 1.914434 1.788305 2.041679 1.322846 1.386001 1.127553 2.507478 1.364987 0.988030 1.303063 1.138495 1.310937 1.651440 1.500181 1.089757 1.296583 1.316580 1.135955 1.527480 1.068600 1.396705 1.534095 1.911141 1.529146 1.395842 1.385785 2.287306 1.657221 2.298656 2.305764 2.344286 2.536001 1.982757 1.654364 1.791924 2.656056 2.609993 1.792124 1.954081 2.671068 1.476754 1.808693 2.911585 2.824239 3.174103 2.114622 1.141431 1.705671 1.560185 1.320685 1.250477 1.456291 1.176614 1.436955 1.094813 1.346856 1.867192 1.301433 1.448248 1.379854 1.553809 1.889098 1.162126 1.116979 0.912547 1.096438 1.829983 1.312072 1.732089 1.255589 1.791755 1.356359 1.274961 1.353691 1.390423 1.511775 1.418381 1.729216 1.378216 1.582021 1.612101 1.349796 1.304179 1.951937 1.383458 1.541867 1.618902 1.354783 1.955410 1.885622 1.858554 1.751422 1.786505 1.541692 1.876936 1.683822 1.789850 1.760784 1.666888 2.003382 2.111560 1.856623 1.954981 1.884502 1.114841 1.970826 2.377862 2.220182 2.289213 1.988729 2.164739 2.210295 2.058483 2.109146 2.000271 2.328396 2.330821 1.998045 1.625024 2.125933 2.209294 2.531955 2.026928 2.096328 2.805440 2.813263 2.375980 2.229513 2.661536 2.117192 2.198590 2.497549 2.530402 2.296582 2.541802 2.231743 2.539974 2.633319 2.456052 2.565460 2.344551 2.434596 2.560816 2.304906 2.564115 2.582939 2.509601 2.661078 2.797991 2.554006 2.787994 2.745283 2.935359 2.859388 2.855401 2.957999 2.952218 3.158777 2.939821 2.899170 2.964860 2.944437 3.073202 3.026914 2.967266 2.899924 2.715615 2.705678 2.948759 2.628688 2.881493 2.600199 3.052291 2.614226 2.669223 2.910489 2.730497 2.827202 2.821124 2.582922 2.689946 2.974639 3.191224 3.715684 4.304260 3.381608 3.107736 3.953897 3.866596 4.814086 5.259959 5.378280 13.872889 13.856591 13.830164 29.718790 57.408834 57.408792 57.408290 57.405040 57.411399 57.405116 57.398776 57.395835 57.398596 57.398065 57.395735 57.398743 57.393596 57.391911 57.383819 57.384548 80.066953 105.856986 105.853394 105.850675 105.839640 105.838132 495.371375 1.441133288128D+03 PT13198.900S 2018-04-16T01:34:53.000+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 37 38 39 40 S O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.082623 -0.465630 -0.467369 -0.542578 -0.175266 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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 0.74116 1.22717 0.98018 1.00299 1.17092 0.60577 1.79688 1.79487 1.79622 0.21030 0.20886 0.20979 0.68328 0.67828 0.67994 0.54016 0.28303 0.42892 1.13270 0.85894 0.97710 0.92888 1.00860 1.35358 0.94407 0.25261 0.50342 0.40374 1.13291 0.85884 0.98792 1.01712 1.14002 1.10588 0.99385 0.44735 0.42402 0.36781 1.13287 0.85887 0.98340 1.01237 1.15887 0.90197 1.19487 0.46247 0.33106 0.47757 1.13277 0.85881 0.99232 0.93186 1.34014 0.92023 1.02395 0.43436 0.21926 0.34383 1.13276 0.85877 0.99006 0.94970 0.96706 1.28399 1.03520 0.21535 0.39973 0.34322 1.15965 0.83047 0.89382 0.64735 0.97684 0.96969 0.96589 0.13432 0.12993 0.26809 1.17439 0.81397 0.72563 0.51564 0.85647 0.85182 0.85490 0.02140 0.04991 0.00488 1.17445 0.81385 0.75728 0.42368 0.91404 0.90690 0.74357 -0.32019 -0.17748 0.20971 1.17428 0.81427 0.72554 0.70186 0.88812 0.92079 0.88757 0.19422 0.21441 0.17852 1.17428 0.81427 0.72550 0.70214 0.90583 0.92023 0.87084 0.22185 0.21149 0.14960 1.17425 0.81425 0.72311 0.72005 0.91032 0.87389 0.92235 0.19277 0.17707 0.23146 1.17438 0.81379 0.75303 0.62399 0.92736 0.94637 0.73916 0.11511 0.18932 0.23135 1.17441 0.81399 0.75585 0.56956 0.94188 0.91918 0.73738 0.21689 0.04036 0.23386 1.17444 0.81391 0.77143 0.35369 0.78041 0.95062 0.80194 -0.03354 -0.09501 0.19500 1.17440 0.81411 0.75483 0.52914 0.91700 0.93764 0.75463 -0.01286 0.10484 0.24428 1.17442 0.81401 0.75738 0.57318 0.92964 0.92954 0.74181 0.07580 0.14319 0.22509 1.17448 0.81383 0.74530 0.64917 0.83188 0.89536 0.81774 0.08087 0.05065 0.14985 1.17439 0.81389 0.76644 0.38205 0.84688 0.85776 0.86666 -0.10432 -0.12894 0.09243 1.17440 0.81404 0.75897 0.55696 0.88233 0.93908 0.78971 -0.08213 0.18293 0.19238 1.17440 0.81403 0.76027 0.55784 0.88478 0.94055 0.78463 0.04953 0.16347 0.19508 1.17445 0.81411 0.76163 0.54050 0.91855 0.90442 0.76990 0.10563 0.06473 0.16512 1.17442 0.81414 0.75958 0.53558 0.92741 0.88925 0.78682 0.11511 -0.00492 0.19561 0.51065 0.27621 0.51325 0.27507 0.51041 0.26461 0.51327 0.27559 0.51070 0.27762 0.50991 0.25782 0.51123 0.27288 0.51101 0.27009 0.51040 0.25672 0.51056 0.18361 0.51676 0.24697 0.51504 0.25289 0.50988 0.22641 0.50092 0.18404 0.50401 0.20045 0.51232 0.23366 0.51248 0.23703 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 O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.961296 -0.363624 -0.475700 -0.514313 -0.197519 -0.175836 0.023957 0.130986 0.554185 -0.699589 -0.696029 -0.739512 -0.513859 -0.403352 0.287096 -0.218010 -0.364070 -0.209124 0.432758 -0.208658 -0.324587 -0.219029 -0.193000 0.213133 0.211677 0.224975 0.211134 0.211677 0.232269 0.215897 0.218897 0.232887 0.305834 0.236279 0.232071 0.263710 0.315039 0.295537 0.254026 0.250487 0.00000 7.36720829e-01 -1.91107651e-01 1.13967577e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8726 -0.4857 2.8968 3.4833 -90.1933 -146.2263 -152.0344 2.9014 8.4052 -2.2766 39.2914 -16.7416 -22.5497 2.9014 8.4052 -2.2766 200.4815 -38.9804 -51.3272 -6.8548 -9.5534 19.4806 31.4287 13.8822 -18.7467 -0.1023 -8033.6682 -2373.2109 -873.4839 8.8621 215.6722 38.0405 -275.8729 -48.7542 -206.4112 -1806.4049 -1757.3593 -565.7556 -14.7885 0.4109 14.2024 0 -1447.1798778 6.193E-9 2.826E-5 29.2121701,-12.4469893,-16.7651808,2.1571398,6.2490833,-1.6925902 C01 [X(C16H17N1O5S1)] 0.7367208 -0.1911077 1.1396758 @ 0.000019095 0.000092751 0.000129812 0.000036866 -0.000068193 -0.000047114 0.000016734 -0.000000920 0.000009701 0.000003169 -0.000071359 -0.000005259 -0.000001361 0.000001713 -0.000015671 0.000025299 -0.000002174 0.000000606 -0.000066698 0.000053853 0.000008223 0.000002553 0.000019610 -0.000030411 0.000043187 -0.000010454 -0.000003738 0.000006133 -0.000009290 0.000001710 0.000001395 -0.000003111 0.000008448 0.000004608 0.000007032 0.000002269 -0.000030581 0.000010185 -0.000002855 -0.000010431 -0.000023316 0.000007243 0.000000468 0.000045761 -0.000008372 -0.000022445 0.000023765 0.000013351 0.000012656 -0.000005295 0.000022903 -0.000113422 -0.000024873 -0.000076449 0.000088493 -0.000044146 -0.000012442 0.000038863 0.000023348 0.000037453 -0.000040735 -0.000016808 -0.000020643 -0.000002722 -0.000021031 -0.000007917 0.000012719 0.000012556 0.000010589 0.000001620 0.000007399 -0.000008664 -0.000002501 -0.000005129 -0.000004018 0.000001641 0.000008866 -0.000004008 -0.000003254 0.000003651 -0.000006249 -0.000003643 0.000000056 -0.000007448 0.000000065 -0.000007612 -0.000001072 -0.000002010 0.000000368 -0.000011902 -0.000009761 0.000016865 -0.000010920 0.000004885 -0.000013949 -0.000006113 -0.000012937 -0.000002283 0.000001230 0.000000451 0.000001274 0.000004668 0.000002826 -0.000005369 0.000019065 0.000003608 0.000003377 0.000008732 -0.000006959 -0.000007262 0.000005756 0.000012093 0.000004008 -0.000004394 -0.000004815 -0.000001669 0.000002517 -0.000005152 0.000007809 0.000001385 318.23989999999975 AuxInfo=1/0/N:10,11,12,16,14,17,13,9,15,8,2;23,22,21,20,19,18,7,5,6,3,4,1/E:(1,2,3);(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:40S3O1O1O1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s8;s8;s8;s9;s9;s2s13;s14;s15s16;s1;s7s18;s18;s19;s20;s21s22;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000286909 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.23989999999975 0 1 AuxInfo=1/0/N:10,11,12,16,14,17,13,9,15,8,2;23,22,21,20,19,18,7,5,6,3,4,1/E:(1,2,3);(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:40S3O1O1O1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s8;s8;s8;s9;s9;s2s13;s14;s15s16;s1;s7s18;s18;s19;s20;s21s22;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17621.inp" -scrdir="/scratch/" chk=000286909-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 000286909 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000066 0.100143 0.027122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.460943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2079.0993209018 272 632 272 88 88 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 0 318.23989999999975 AuxInfo=1/0/N:10,11,12,16,14,17,13,9,15,8,2;23,22,21,20,19,18,7,5,6,3,4,1/E:(1,2,3);(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:40S3O1O1O1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s8;s8;s8;s9;s9;s2s13;s14;s15s16;s1;s7s18;s18;s19;s20;s21s22;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.071158 0.000000 1.624691 3.134815 0.000000 1.629755 2.989775 2.772367 0.000000 4.703871 4.848286 4.730858 6.186042 0.000000 2.907069 2.944801 2.830540 4.525621 2.278689 0.000000 3.418047 3.676714 3.578246 4.912575 1.290050 1.286225 0.000000 6.109630 5.018230 5.649941 7.264944 6.781697 5.029886 6.236052 0.000000 4.960385 3.715891 4.777308 5.955886 6.500327 4.486993 5.713826 1.545818 0.000000 7.349033 5.955598 7.080274 8.448517 7.751073 6.191072 7.310687 1.558614 2.532384 0.000000 6.712134 5.977599 5.956237 7.753855 7.747898 5.916952 7.167842 1.559060 2.528431 2.545232 0.000000 6.015267 5.113168 5.443340 7.404128 5.664760 4.251069 5.346301 1.549966 2.568849 2.521914 2.521579 0.000000 3.712617 2.426377 3.730526 4.856302 5.307247 3.224044 4.416870 2.593102 1.410134 3.653340 3.633432 2.899808 0.000000 5.467412 4.175755 5.440681 6.115782 7.728187 5.627306 6.832755 2.574487 1.427631 3.087312 3.089422 3.901606 2.426529 0.000000 2.939760 1.375461 3.482502 3.764100 5.620343 3.509643 4.532343 3.904342 2.468510 4.822965 4.808789 4.326898 1.428598 2.802400 0.000000 4.985433 3.687053 5.276135 5.301212 7.955901 5.804536 6.918130 3.892027 2.486604 4.412892 4.403449 5.053973 2.829436 1.416047 2.434272 0.000000 3.767121 2.418026 4.366175 4.047566 7.025879 4.909235 5.905741 4.427066 2.881944 5.150874 5.127668 5.240770 2.482391 2.448324 1.426258 1.406213 0.000000 1.942780 3.036479 2.980588 2.819755 3.687499 2.862353 2.552407 7.305791 6.302328 8.447681 8.108841 6.885493 4.917751 7.002008 4.281317 6.583255 5.289443 0.000000 3.014631 3.667147 3.638201 4.182460 2.382407 2.375715 1.487515 7.294786 6.522355 8.379672 8.200567 6.599906 5.135175 7.444844 4.831354 7.250757 6.047620 1.412514 0.000000 2.796864 3.939979 3.989350 2.881938 4.827345 4.263555 3.830701 8.570206 7.458600 9.678056 9.354447 8.242798 6.093089 7.999052 5.240305 7.383898 6.017136 1.404989 2.445672 0.000000 4.304092 4.913251 4.968268 5.239858 2.736368 3.628787 2.472694 8.568899 7.845734 9.578167 9.528827 7.777652 6.459395 8.780700 6.139824 8.561337 7.324496 2.446253 1.414424 2.828696 0.000000 4.151243 5.115436 5.229065 4.271685 5.007731 5.065943 4.305830 9.674520 8.636205 10.728813 10.535609 9.209582 7.240458 9.251801 6.462483 8.670857 7.295556 2.436552 2.819938 1.413889 2.443892 0.000000 4.751324 5.520475 5.631150 5.273565 4.144662 4.812256 3.776822 9.673359 8.805486 10.683638 10.612419 9.004592 7.397112 9.599017 6.846694 9.195622 7.870105 2.818212 2.442766 2.449884 1.408486 1.412602 0.000000 8.206204 6.913004 7.802702 9.379749 8.189550 6.803024 7.886810 2.197861 3.497587 1.105960 2.783047 2.741193 4.569823 4.109305 5.827011 5.473270 6.222404 9.241969 9.064132 10.521721 10.226161 11.534315 11.400338 0.000000 7.744025 6.299927 7.539367 8.675895 8.647369 6.948294 8.103842 2.222877 2.799461 1.105235 2.810922 3.505611 4.089848 2.804045 5.054206 4.087002 5.071433 8.990782 9.066287 10.149319 10.302325 11.263480 11.332373 1.785869 0.000000 7.282332 5.691295 7.218189 8.409729 7.387163 5.988274 7.003421 2.208979 2.793387 1.105431 3.517707 2.784350 3.612064 3.417436 4.692073 4.553017 5.110179 8.193520 8.049347 9.397240 9.164591 10.364361 10.259771 1.791475 1.787281 0.000000 7.115870 6.315033 6.453212 7.971517 8.640527 6.692570 7.966406 2.222058 2.790942 2.813143 1.105102 3.504735 4.066092 2.801002 5.033890 4.070303 5.040437 8.656725 8.890241 9.824744 10.249694 11.067387 11.257330 3.153208 2.626935 3.834463 0.000000 7.640471 6.934052 6.796163 8.757648 8.191335 6.557199 7.758212 2.198119 3.494647 2.779714 1.105983 2.744044 4.555373 4.108997 5.816362 5.464116 6.202943 8.935011 8.901939 10.226418 10.184004 11.357418 11.337325 2.558873 3.143688 3.797148 1.786703 0.000000 6.134467 5.732292 5.185014 7.168270 7.378326 5.488664 6.742328 2.208278 2.788922 3.516769 1.105095 2.779453 3.578170 3.424774 4.669130 4.541878 5.073639 7.581380 7.724137 8.815679 9.074151 10.017450 10.130898 3.797394 3.834049 4.380492 1.787260 1.791944 0.000000 7.046327 6.211245 6.362837 8.455932 6.285587 5.126145 6.138969 2.182471 3.517486 2.742707 2.738607 1.105203 3.997864 4.736808 5.426256 5.989667 6.291798 7.857662 7.474165 9.235177 8.590354 10.156613 9.869176 2.496684 3.757514 3.120714 3.755960 2.495527 3.108955 0.000000 5.932896 4.817038 5.609087 7.370270 5.101202 3.912416 4.876995 2.213460 2.856798 2.779621 3.506427 1.105528 2.863858 4.212653 4.206021 5.224546 5.240691 6.558262 6.148126 7.904220 7.232025 8.770015 8.475010 3.091425 3.815791 2.584615 4.389067 3.764885 3.810076 1.784315 0.000000 5.367414 4.828116 4.591370 6.804055 5.090904 3.592974 4.717459 2.213995 2.850697 3.506743 2.784137 1.105066 2.839026 4.211050 4.187462 5.214855 5.218785 6.241617 5.967557 7.616793 7.178166 8.595372 8.403809 3.764938 4.390323 3.811948 3.817246 3.103042 2.584718 1.784461 1.790534 0.000000 3.650384 2.624758 3.529736 5.049822 4.315162 2.337751 3.539379 2.843690 2.192684 3.967274 3.935155 2.528320 1.092130 3.437513 2.159857 3.920136 3.448780 4.526460 4.475344 5.824991 5.762285 6.859531 6.832719 4.718560 4.638437 3.847161 4.605493 4.694219 3.788953 3.609619 2.321846 2.274428 0.000000 6.517696 5.271557 6.383789 7.120388 8.671113 6.605082 7.830684 2.764615 2.186239 2.923915 2.935953 4.277028 3.423332 1.096169 3.898414 2.165967 3.429540 8.083383 8.505095 9.084886 9.843256 10.345033 10.685564 3.826119 2.301663 3.467385 2.313624 3.831842 3.489294 4.916880 4.712685 4.717060 4.356586 0.000000 5.795668 4.582053 6.133367 5.861095 9.016797 6.861932 7.953295 4.751636 3.470377 5.097107 5.090202 6.029325 3.924541 2.177293 3.433345 1.095307 2.171787 7.433850 8.197936 8.113641 9.489822 9.413723 10.035794 6.128281 4.562972 5.279226 4.549260 6.120193 5.273040 6.906892 6.236614 6.229163 5.015410 2.482554 0.000000 3.785083 2.645013 4.661042 3.640929 7.478409 5.442908 6.297105 5.521273 3.975921 6.211867 6.184377 6.295537 3.464938 3.454903 2.180054 2.195873 1.094442 5.242150 6.181160 5.723506 7.379035 6.996356 7.732266 7.293456 6.083090 6.119788 6.047275 7.269783 6.075718 7.360064 6.245268 6.219860 4.332506 4.350177 2.539209 0.000000 2.798453 4.037299 4.076753 2.253423 5.796634 4.922053 4.707097 8.793026 7.566683 9.911096 9.488824 8.644097 6.271812 7.924987 5.247792 7.155594 5.785691 2.157690 3.428793 1.095605 3.924071 2.196279 3.452651 10.810151 10.275798 9.686949 9.849075 10.424954 8.930837 9.674044 8.387172 8.027937 6.182292 8.990019 7.770733 5.331259 0.000000 5.169788 5.609470 5.662505 6.242832 2.340230 3.902848 2.626161 8.776891 8.218693 9.723595 9.778108 7.828109 6.878440 9.264922 6.748477 9.181309 8.015202 3.423874 2.156811 3.921612 1.093444 3.448420 2.194442 10.280709 10.528844 9.269487 10.576033 10.337185 9.365490 8.541394 7.217388 7.261693 6.063517 10.296656 10.155547 8.169931 5.016713 0.000000 4.962677 5.943601 6.087381 4.770519 6.075627 6.140055 5.400261 10.652425 9.550778 11.692941 11.496647 10.249948 8.170053 10.073604 7.288277 9.387403 7.991778 3.424991 3.914439 2.171930 3.437912 1.094527 2.181489 12.529536 12.181063 11.321114 11.980196 12.348983 10.970002 11.213794 9.815034 9.642254 7.859675 11.164212 10.053532 7.569238 2.525946 4.361432 0.000000 5.844445 6.558414 6.697025 6.309479 4.778893 5.765565 4.641822 10.651490 9.823312 11.619888 11.622910 9.920926 8.417288 10.637789 7.889540 10.239675 8.911345 3.912515 3.433186 3.442609 2.169768 2.179593 1.094304 12.309975 12.295342 11.150845 12.292621 12.317076 11.155194 10.747545 9.342530 9.337368 7.818755 11.722878 11.075023 8.753492 4.362405 2.531328 2.518058 0.000000 C16H17NO5S 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 0 318.23989999999975 AuxInfo=1/0/N:10,11,12,16,14,17,13,9,15,8,2;23,22,21,20,19,18,7,5,6,3,4,1/E:(1,2,3);(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:40S3O1O1O1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s8;s8;s8;s8;s9;s9;s2s13;s14;s15s16;s1;s7s18;s18;s19;s20;s21s22;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4416716 0.1370040 0.1151486 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= 15576 NPrTT= 79139 LenC2= 13015 LenP2D= 40021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1446.20907727360 -1446.39384839561 -0.184771122008 -1441.02958338809 5.364265007515 -1446.55094452876 -5.521361140668 -1447.03432796067 -0.483383431909 -1443.78123885547 3.253089105197 -1446.67416094219 -2.892922086717 -1445.72586334912 0.948297593071 -1447.10139818919 -1.375534840073 -1447.16652827996 -0.065130090766 -1447.17218420635 -0.005655926396 -1447.17869052607 -0.006506319716 -1447.17940071854 -0.000710192467 -1447.17957097401 -0.000170255477 -1447.17960022696 -0.000029252950 -1447.17984688200 -0.000246655039 -1447.17984797642 -0.000001094416 -1447.17983386439 0.000014112032 -1447.17984894157 -0.000015077180 -1447.17985350469 -0.000004563120 -1447.17985364312 -0.000000138436 -1447.17985366905 -0.000000025929 -1447.17985367035 -0.000000001292 -1447.17985367046 -0.000000000115 -1447.17985367058 -0.000000000120 -1447.17985367057 0.000000000012 -1447.17985367057 -0.000000000002 -1447.17985367 27 1.441133365308e+03 -7.553387005585e+03 2.585974465704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 402652508 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= 730000000 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= 1.62D-14 1.00D-09 XBig12= 2.50D+03 3.79D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.04D+03 5.99D+00. 120 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.80D+00 2.83D-01. 120 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.84D-03 3.86D-03. 89 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 6.13D-07 6.40D-05. 18 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 7.85D-11 6.81D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.07D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.601 -8.986 243.874 -5.412 2.439 143.220 967.361 -1.791 590.294 -101.490 6.001 384.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5676.500S 2018-04-16T01:58:41.000+02:00 -88.29149 -18.82045 -18.81742 -18.79772 -18.78603 -18.78087 -14.22994 -10.00925 -9.99454 -9.96873 -9.96188 -9.96011 -9.95831 -9.95816 -9.92464 -9.92422 -9.92157 -9.92058 -9.91925 -9.91140 -9.88618 -9.88457 -9.88028 -7.88278 -5.90299 -5.90130 -5.89897 -1.13032 -0.98275 -0.97441 -0.93468 -0.89020 -0.84484 -0.78807 -0.76474 -0.74159 -0.73945 -0.68095 -0.67515 -0.66662 -0.63869 -0.61738 -0.61529 -0.59109 -0.56740 -0.56452 -0.54121 -0.51841 -0.49370 -0.48771 -0.47966 -0.47657 -0.46338 -0.45467 -0.44419 -0.44005 -0.43258 -0.42867 -0.40975 -0.40477 -0.39591 -0.39109 -0.38096 -0.37802 -0.37768 -0.37037 -0.36094 -0.35181 -0.34280 -0.33465 -0.33029 -0.32506 -0.31849 -0.29830 -0.29318 -0.29009 -0.28677 -0.28329 -0.28187 -0.27878 -0.27712 -0.26488 -0.26280 -0.25817 -0.24185 -0.23608 -0.23198 -0.21915 -0.16190 -0.15489 -0.09623 -0.07419 -0.05902 -0.04489 -0.04013 -0.01625 0.00817 0.04945 0.06169 0.07450 0.08508 0.09289 0.09923 0.10227 0.11123 0.11427 0.11751 0.11953 0.12456 0.12802 0.14075 0.14495 0.14816 0.15654 0.15912 0.16601 0.17098 0.17487 0.18169 0.18751 0.19802 0.19996 0.20912 0.21241 0.21406 0.22163 0.23179 0.23421 0.23614 0.23892 0.24743 0.26851 0.27010 0.27817 0.28502 0.28662 0.29197 0.29425 0.29639 0.30266 0.30633 0.31571 0.31785 0.32528 0.32780 0.33852 0.34406 0.34641 0.35634 0.36195 0.36363 0.36580 0.36933 0.37433 0.38087 0.38760 0.39012 0.39241 0.39723 0.41001 0.41403 0.41976 0.43714 0.43835 0.44311 0.44967 0.45812 0.46565 0.46808 0.48624 0.49311 0.49759 0.51589 0.53114 0.53537 0.54981 0.56120 0.56467 0.56638 0.57506 0.57855 0.59604 0.60872 0.62023 0.63188 0.63677 0.64489 0.64897 0.66569 0.67129 0.68091 0.68778 0.69500 0.70567 0.71545 0.74653 0.76519 0.78278 0.79005 0.81707 0.81988 0.83294 0.83983 0.86713 0.88145 0.88539 0.90245 0.92409 0.93643 0.94544 0.95207 0.96105 0.96945 0.97310 0.98432 0.99947 1.02940 1.04617 1.06173 1.06888 1.09109 1.09563 1.11122 1.13030 1.13731 1.14352 1.15713 1.17117 1.18257 1.18727 1.21188 1.25515 1.25691 1.26254 1.29619 1.32670 1.35504 1.39035 1.41965 1.45754 1.53072 1.55304 1.57596 1.72371 1.78622 5.07865 5.11555 5.15738 7.37901 22.21817 22.30959 22.49841 22.52594 22.54541 22.54900 22.59879 22.61099 22.62532 22.62974 22.63666 22.65027 22.70226 22.71208 22.72759 22.78185 31.32771 41.39039 41.43551 41.44180 41.53386 41.55637 191.61279 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 O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.961598 -0.363816 -0.475806 -0.514372 -0.197531 -0.175901 0.023949 0.130905 0.554129 -0.699443 -0.696043 -0.739473 -0.513668 -0.403394 0.287235 -0.217981 -0.364127 -0.209444 0.432907 -0.208461 -0.324588 -0.218985 -0.192991 0.213099 0.211654 0.224940 0.211156 0.211693 0.232279 0.215900 0.218890 0.232895 0.305728 0.236293 0.232075 0.263726 0.314976 0.295509 0.254014 0.250472 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 S O O O O O N C C C C C C C C C C C C C C C C 0.961598 -0.363816 -0.475806 -0.514372 -0.197531 -0.175901 0.023949 0.130905 0.554129 -0.049750 -0.040915 -0.071788 -0.207940 -0.167101 0.287235 0.014094 -0.100400 -0.209444 0.432907 0.106515 -0.029078 0.035029 0.057480 0.00000 -7.55300174e-01 1.01899161e-01 -1.13897762e+00 4.26601330e+02 -8.98554592e+00 2.43874026e+02 -5.41207398e+00 2.43870600e+00 1.43219826e+02 -7.4680 0.0011 0.0014 0.0019 1.6168 7.1478 12.6105 18.3688 25.1524 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 12.1359 17.8891 25.0403 34.6725 40.8047 73.0476 106.7365 109.3533 124.8335 135.5020 145.7614 170.2235 182.4869 204.7461 216.6780 230.1076 243.5728 261.1072 286.9453 299.9880 305.3565 312.2685 328.8967 336.1214 373.9838 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