Gaussian 09 GINC-KIMIK2021 CBGUSER 000245242 EM64L-G09RevD.01 22-Jan-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 372.2739999999998 0 1 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,24,25,22,23,12,13,26,27,6,7,8,9,10,11,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s6s18s20;s7s19s21;s6s8;s7s9;s4s10;s5s11s26;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2230.inp" -scrdir="/scratch/" chk=000245242.chk nprocshared=4 mem=7GB #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 000245242 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 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 25 26 2 3 12 13 26 27 22 24 23 25 10 24 38 11 25 39 26 40 27 41 14 16 15 17 18 28 19 29 20 30 21 31 22 32 23 33 22 34 23 35 36 37 27 1.4545 1.4545 1.7382 1.7382 1.2069 1.2069 1.4177 1.2821 1.4177 1.2821 1.4027 1.4363 1.0326 1.4027 1.4363 1.0327 1.3986 1.032 1.3986 1.032 1.3968 1.3991 1.3968 1.3991 1.3954 1.0973 1.3954 1.0973 1.3917 1.0956 1.3917 1.0956 1.4077 1.0876 1.4077 1.0876 1.4106 1.0902 1.4106 1.0902 1.1139 1.1139 1.5735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 12 22 23 10 10 24 11 11 25 8 8 26 9 9 27 1 1 14 1 1 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 6 6 18 7 7 19 6 6 8 7 7 9 4 4 10 5 5 11 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 12 13 12 13 13 24 25 24 38 38 25 39 39 26 40 40 27 41 41 14 16 16 15 17 17 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 22 34 34 23 35 35 18 20 20 19 21 21 8 36 36 9 37 37 10 27 27 11 26 26 119.9161 109.5162 108.4109 108.411 109.5165 99.0549 129.1562 129.1539 121.8612 110.3339 115.7853 121.8557 110.3317 115.7809 120.0465 118.5069 120.7507 120.0468 118.5073 120.7509 120.1624 119.3653 120.3084 120.163 119.3647 120.3085 120.3681 119.9265 119.7041 120.368 119.9264 119.7043 120.2513 120.2139 119.5323 120.2512 120.2145 119.5319 118.9761 120.6232 120.3854 118.9761 120.6236 120.3849 119.1385 120.6864 120.1751 119.1386 120.6857 120.1757 119.8197 119.0567 120.8127 119.8161 119.0602 120.8128 131.4369 117.5737 110.7034 131.4348 117.5734 110.7054 127.4924 122.871 109.2922 127.493 122.871 109.2918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 12 12 24 24 22 22 25 25 23 23 24 24 38 38 10 10 38 38 25 25 39 39 11 11 39 39 8 8 40 40 9 9 41 41 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 12 12 12 12 12 12 13 13 13 13 13 13 22 22 24 24 23 23 25 25 10 10 10 10 24 24 24 24 11 11 11 11 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 27 27 27 27 14 16 14 16 14 16 15 17 15 17 15 17 18 20 8 36 19 21 9 37 26 40 26 40 6 36 6 36 27 41 27 41 7 37 7 37 4 27 4 27 5 26 5 26 18 28 18 28 20 30 20 30 19 29 19 29 21 31 21 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 6 20 6 20 7 21 7 21 6 18 6 18 7 19 7 19 5 11 5 11 148.0803 -36.5564 15.5751 -169.0616 -98.6041 76.7592 15.5568 -169.0804 148.0621 -36.575 -98.6221 76.7408 105.6224 -80.7266 1.7339 174.9412 105.6927 -80.657 1.7257 174.9279 107.9659 -62.549 -111.0904 78.3947 -28.182 158.2532 -167.1749 19.2604 107.9895 -62.5313 -111.0853 78.3938 -28.2142 158.2261 -167.1883 19.2519 -9.3035 164.0468 160.9957 -25.654 -9.3017 164.05 161.0037 -25.6447 171.4731 -8.1156 -3.8461 176.5652 -171.0537 8.376 4.3027 -176.2675 171.4747 -8.1146 -3.844 176.5666 -171.053 8.3767 4.303 -176.2673 0.8112 179.3908 -179.5992 -1.0197 0.8087 179.3901 -179.601 -1.0197 -1.7103 178.2156 178.8561 -1.2181 -1.7124 178.2123 178.854 -1.2213 175.3124 1.7749 -3.2706 -176.8081 175.3125 1.7756 -3.2723 -176.8093 -174.9128 -1.3267 5.161 178.747 -174.9101 -1.3251 5.1648 178.7498 -164.4595 21.8195 21.8208 -151.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 16406 LenP2D= 51291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.75D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00493 0.00912 0.01196 0.01234 0.01260 0.01293 0.01334 0.01578 0.01632 0.01711 0.01760 0.01790 0.01848 0.01881 0.01969 0.01974 0.02007 0.02051 0.02060 0.02063 0.02065 0.02069 0.02103 0.02133 0.02141 0.02151 0.02155 0.02169 0.02295 0.02381 0.02702 0.03072 0.03708 0.06093 0.07274 0.09509 0.11560 0.12153 0.13068 0.13836 0.15571 0.15706 0.15959 0.15985 0.15989 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16005 0.16209 0.16378 0.16996 0.19563 0.21620 0.21989 0.22005 0.22026 0.22473 0.22920 0.22945 0.23097 0.23403 0.23555 0.23973 0.24099 0.24751 0.24858 0.24895 0.24954 0.25553 0.25997 0.28533 0.31636 0.32196 0.32540 0.33981 0.33983 0.34171 0.34174 0.34787 0.34793 0.35091 0.35105 0.39078 0.40050 0.40807 0.41078 0.41083 0.41481 0.42304 0.42380 0.42432 0.42477 0.42731 0.42874 0.44412 0.44724 0.45055 0.45155 0.45191 0.45455 0.45871 0.45919 0.46105 0.46726 0.46862 0.50216 0.56157 0.72078 0.73290 0.93947 0.99587 1.01427 RFO step: Lambda=-4.14360158D-07. 1 2 3 0.00255420 0.00000334 0.00000000 0.00000215 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.09623 3.09623 3.56931 3.56929 2.38675 2.38675 2.66748 2.43958 2.66747 2.43958 2.63914 2.65826 1.93515 2.63915 2.65826 1.93515 2.61438 1.94465 2.61436 1.94465 2.65162 2.65492 2.65162 2.65492 2.66499 2.07026 2.66499 2.07026 2.65780 2.06947 2.65780 2.06946 2.68936 2.06808 2.68935 2.06808 2.69650 2.06819 2.69650 2.06820 2.08070 2.08070 2.93705 2.14764 1.91490 1.86298 1.86298 1.91487 1.71096 2.24886 2.24877 2.21416 2.01766 2.05002 2.21410 2.01771 2.05005 2.14008 2.06790 2.04513 2.14011 2.06790 2.04511 2.06406 2.06492 2.15141 2.06407 2.06490 2.15142 2.06346 2.09016 2.12957 2.06346 2.09016 2.12957 2.06356 2.10804 2.11153 2.06356 2.10804 2.11154 2.09610 2.10517 2.08189 2.09610 2.10518 2.08189 2.09700 2.10215 2.08402 2.09700 2.10214 2.08403 2.10230 2.08345 2.09147 2.10229 2.08346 2.09149 2.30201 2.06430 1.91641 2.30195 2.06433 1.91645 2.20487 2.13779 1.93623 2.20478 2.13774 1.93609 2.53485 -0.68438 0.17060 -3.04863 -1.80973 1.25422 0.17061 -3.04863 2.53484 -0.68441 -1.80975 1.25420 1.93731 -1.32158 -0.17129 3.00657 1.93798 -1.32079 -0.17148 3.00639 1.86543 -1.54476 -1.21878 1.65422 -0.10686 3.00078 2.97641 -0.19913 1.86547 -1.54468 -1.21904 1.65400 -0.10711 3.00052 2.97647 -0.19908 -0.25354 2.78997 -3.12983 -0.08632 -0.25191 2.78847 -3.12823 -0.08785 3.01579 -0.12510 -0.04405 3.09825 -2.99533 0.13566 0.06446 -3.08773 3.01580 -0.12507 -0.04402 3.09830 -2.99532 0.13564 0.06446 -3.08776 -0.02729 3.12079 3.11358 -0.02153 -0.02729 3.12082 3.11356 -0.02151 -0.01340 3.12283 3.13882 -0.00813 -0.01345 3.12277 3.13880 -0.00817 3.09946 0.07571 -0.04853 -3.07228 3.09952 0.07565 -0.04850 -3.07237 -3.07994 -0.05490 0.06696 3.09199 -3.07997 -0.05482 0.06694 3.09209 2.98832 -0.05662 -0.05961 -3.10455 -0.00002 -0.00002 0.00005 0.00005 -0.00015 -0.00013 0.00004 0.00004 0.00004 0.00005 0.00008 -0.00002 -0.00002 0.00007 -0.00002 -0.00002 0.00003 0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00005 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00005 0.00005 -0.00006 0.00006 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 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0.00019 -0.00011 -0.00005 0.00008 -0.00003 -0.00005 0.00008 -0.00003 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00020 0.00013 0.00013 -0.00022 0.00013 0.00012 -0.00025 0.00007 0.00015 -0.00018 0.00003 0.00011 -0.00020 -0.00014 0.00011 -0.00005 -0.00004 0.00030 -0.00165 -0.00185 -0.00163 -0.00183 -0.00183 -0.00204 -0.00165 -0.00181 -0.00166 -0.00182 -0.00185 -0.00201 0.00304 0.00361 -0.00100 0.00032 0.00308 0.00342 -0.00106 0.00034 0.00092 0.00044 -0.00070 -0.00119 -0.00009 -0.00132 0.00156 0.00033 0.00105 0.00070 -0.00056 -0.00091 -0.00004 -0.00135 0.00161 0.00030 0.00134 -0.00129 0.00174 -0.00088 -0.00106 0.00124 -0.00080 0.00150 0.00004 0.00007 0.00026 0.00030 0.00010 0.00005 -0.00013 -0.00019 0.00013 0.00010 0.00031 0.00028 0.00001 0.00002 -0.00018 -0.00017 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00007 0.00001 -0.00004 -0.00026 -0.00011 -0.00021 -0.00006 -0.00024 -0.00002 -0.00025 -0.00003 0.00018 -0.00038 0.00016 -0.00040 -0.00005 -0.00039 0.00000 -0.00034 -0.00002 0.00052 -0.00016 0.00037 0.00021 0.00053 -0.00001 0.00031 -0.00073 -0.00292 0.00179 -0.00041 -0.00036 -0.00036 0.00101 0.00102 0.00006 0.00007 -0.00013 -0.00015 -0.00012 -0.00014 -0.00011 0.00012 -0.00001 -0.00013 0.00013 0.00000 -0.00018 -0.00001 -0.00016 -0.00001 -0.00012 -0.00009 -0.00012 -0.00008 0.00012 -0.00002 0.00013 -0.00002 0.00007 -0.00002 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00028 0.00053 -0.00012 -0.00012 0.00053 -0.00062 0.00063 0.00075 -0.00013 0.00022 -0.00005 -0.00005 0.00016 -0.00007 0.00011 0.00025 -0.00018 0.00010 0.00028 -0.00016 -0.00025 -0.00002 0.00026 -0.00025 -0.00001 0.00026 -0.00014 0.00015 -0.00001 -0.00014 0.00015 -0.00001 -0.00013 0.00024 -0.00011 -0.00012 0.00023 -0.00011 -0.00002 0.00009 -0.00007 -0.00001 0.00008 -0.00007 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00020 0.00016 0.00007 -0.00022 0.00016 0.00006 -0.00022 0.00023 -0.00002 -0.00012 0.00018 -0.00006 -0.00009 -0.00025 0.00002 0.00011 -0.00012 0.00025 -0.00219 -0.00238 -0.00215 -0.00233 -0.00245 -0.00263 -0.00216 -0.00229 -0.00221 -0.00234 -0.00247 -0.00259 0.00381 0.00410 -0.00094 -0.00088 0.00385 0.00387 -0.00100 -0.00088 -0.00011 0.00066 -0.00095 -0.00018 -0.00023 -0.00028 0.00064 0.00058 0.00005 0.00100 -0.00078 0.00017 -0.00018 -0.00029 0.00067 0.00056 0.00251 -0.00097 0.00168 -0.00179 -0.00050 0.00219 -0.00150 0.00119 -0.00004 0.00009 0.00017 0.00030 0.00022 -0.00003 0.00000 -0.00025 0.00009 0.00013 0.00024 0.00028 0.00010 -0.00007 -0.00006 -0.00023 -0.00010 0.00011 -0.00024 -0.00003 -0.00012 -0.00001 -0.00017 -0.00005 -0.00024 -0.00030 0.00001 -0.00005 -0.00022 -0.00018 -0.00005 -0.00001 0.00016 -0.00014 -0.00005 -0.00034 -0.00013 -0.00015 -0.00024 -0.00027 0.00005 0.00032 0.00011 0.00038 0.00033 0.00033 0.00029 0.00029 0.00017 -0.00241 0.00348 0.00090 3.09588 3.09587 3.57032 3.57031 2.38682 2.38682 2.66735 2.43943 2.66735 2.43944 2.63903 2.65838 1.93515 2.63901 2.65839 1.93515 2.61419 1.94464 2.61420 1.94464 2.65150 2.65484 2.65150 2.65484 2.66511 2.07024 2.66512 2.07024 2.65787 2.06945 2.65788 2.06944 2.68935 2.06806 2.68934 2.06806 2.69655 2.06820 2.69655 2.06820 2.08069 2.08069 2.93704 2.14736 1.91543 1.86285 1.86286 1.91541 1.71034 2.24948 2.24952 2.21403 2.01789 2.04997 2.21405 2.01787 2.04998 2.14020 2.06815 2.04495 2.14022 2.06818 2.04495 2.06381 2.06490 2.15167 2.06381 2.06489 2.15168 2.06332 2.09031 2.12956 2.06332 2.09031 2.12956 2.06344 2.10828 2.11142 2.06343 2.10827 2.11143 2.09608 2.10526 2.08182 2.09609 2.10526 2.08181 2.09697 2.10216 2.08404 2.09698 2.10215 2.08405 2.10210 2.08361 2.09154 2.10207 2.08363 2.09154 2.30179 2.06454 1.91640 2.30182 2.06452 1.91639 2.20478 2.13755 1.93626 2.20489 2.13762 1.93635 2.53266 -0.68676 0.16846 -3.05096 -1.81218 1.25159 0.16845 -3.05092 2.53263 -0.68675 -1.81221 1.25160 1.94112 -1.31748 -0.17223 3.00569 1.94184 -1.31692 -0.17248 3.00552 1.86532 -1.54409 -1.21973 1.65404 -0.10709 3.00050 2.97705 -0.19854 1.86552 -1.54368 -1.21982 1.65416 -0.10729 3.00023 2.97715 -0.19852 -0.25103 2.78900 -3.12814 -0.08811 -0.25241 2.79066 -3.12973 -0.08666 3.01575 -0.12501 -0.04387 3.09855 -2.99511 0.13562 0.06447 -3.08799 3.01589 -0.12493 -0.04379 3.09858 -2.99523 0.13557 0.06440 -3.08799 -0.02739 3.12089 3.11334 -0.02155 -0.02741 3.12081 3.11339 -0.02157 -0.01364 3.12253 3.13883 -0.00818 -0.01367 3.12259 3.13875 -0.00818 3.09962 0.07557 -0.04858 -3.07263 3.09940 0.07550 -0.04874 -3.07264 -3.07989 -0.05459 0.06707 3.09237 -3.07964 -0.05449 0.06723 3.09238 2.98849 -0.05903 -0.05613 -3.10365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000027 0.008454 0.002554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207221e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 25 26 2 3 12 13 26 27 22 24 23 25 10 24 38 11 25 39 26 40 27 41 14 16 15 17 18 28 19 29 20 30 21 31 22 32 23 33 22 34 23 35 36 37 27 1.6385 1.6385 1.8888 1.8888 1.263 1.263 1.4116 1.291 1.4116 1.291 1.3966 1.4067 1.024 1.3966 1.4067 1.024 1.3835 1.0291 1.3835 1.0291 1.4032 1.4049 1.4032 1.4049 1.4103 1.0955 1.4103 1.0955 1.4064 1.0951 1.4064 1.0951 1.4231 1.0944 1.4231 1.0944 1.4269 1.0944 1.4269 1.0944 1.1011 1.1011 1.5542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 12 22 23 10 10 24 11 11 25 8 8 26 9 9 27 1 1 14 1 1 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 6 6 18 7 7 19 6 6 8 7 7 9 4 4 10 5 5 11 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 12 13 12 13 13 24 25 24 38 38 25 39 39 26 40 40 27 41 41 14 16 16 15 17 17 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 22 34 34 23 35 35 18 20 20 19 21 21 8 36 36 9 37 37 10 27 27 11 26 26 123.0508 109.7154 106.7408 106.7411 109.7142 98.031 128.85 128.8451 126.8621 115.6036 117.4576 126.8586 115.6062 117.4592 122.6178 118.4817 117.1773 122.6195 118.4817 117.1761 118.2621 118.3111 123.2666 118.2624 118.3101 123.2672 118.2276 119.7571 122.0153 118.2273 119.7571 122.0156 118.2335 120.7818 120.9818 118.2332 120.7816 120.9823 120.098 120.6175 119.2835 120.0977 120.618 119.2833 120.1494 120.4443 119.4056 120.1492 120.4438 119.4063 120.4529 119.373 119.8326 120.4521 119.3737 119.8333 131.8955 118.2759 109.8023 131.8918 118.2776 109.8043 126.3295 122.4865 110.938 126.3247 122.4833 110.9301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 12 12 24 24 22 22 25 25 23 23 24 24 38 38 10 10 38 38 25 25 39 39 11 11 39 39 8 8 40 40 9 9 41 41 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 4 4 10 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 12 12 12 12 12 12 13 13 13 13 13 13 22 22 24 24 23 23 25 25 10 10 10 10 24 24 24 24 11 11 11 11 25 25 25 25 26 26 26 26 27 27 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 27 27 27 14 16 14 16 14 16 15 17 15 17 15 17 18 20 8 36 19 21 9 37 26 40 26 40 6 36 6 36 27 41 27 41 7 37 7 37 4 27 4 27 5 26 5 26 18 28 18 28 20 30 20 30 19 29 19 29 21 31 21 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 6 20 6 20 7 21 7 21 6 18 6 18 7 19 7 19 5 11 5 145.2362 -39.2121 9.7749 -174.6735 -103.69 71.8617 9.7754 -174.6737 145.2354 -39.2136 -103.6908 71.8601 110.9999 -75.7208 -9.814 172.264 111.0383 -75.6759 -9.8253 172.2537 106.8812 -88.5081 -69.8311 94.7796 -6.1228 171.9322 170.5359 -11.4091 106.8836 -88.5036 -69.8458 94.767 -6.1367 171.9173 170.5394 -11.4066 -14.5268 159.8535 -179.3258 -4.9455 -14.4331 159.7677 -179.2343 -5.0336 172.7919 -7.1678 -2.5237 177.5166 -171.62 7.7725 3.6935 -176.914 172.7926 -7.1658 -2.5222 177.5193 -171.6193 7.7716 3.6934 -176.9157 -1.5636 178.8079 178.3951 -1.2333 -1.5635 178.8098 178.3939 -1.2327 -0.7677 178.9252 179.8411 -0.466 -0.7706 178.9215 179.8398 -0.4681 177.5861 4.3376 -2.7805 -176.0289 177.5897 4.3347 -2.7787 -176.0337 -176.4673 -3.1457 3.8366 177.1583 -176.4692 -3.1412 3.8355 177.1635 171.218 -3.2439 -3.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2739999999998 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,24,25,22,23,12,13,26,27,6,7,8,9,10,11,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s6s18s20;s7s19s21;s6s8;s7s9;s4s10;s5s11s26;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454526 0.000000 1.454524 2.518246 0.000000 5.724390 6.230859 6.842087 0.000000 5.723753 6.841673 6.229905 3.514354 0.000000 5.931352 6.603860 6.565243 4.068906 5.353687 0.000000 5.931361 6.565211 6.603899 5.353582 4.069212 8.453712 0.000000 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3.112463 6.283651 1.396574 4.822870 0.000000 6.262025 7.031152 7.286096 2.737017 2.362045 6.283163 3.112344 4.822975 1.396576 3.625219 0.000000 1.888795 2.887919 2.834594 5.111702 5.546224 4.198245 6.489085 5.411651 6.817366 4.798829 5.730218 0.000000 1.888789 2.834584 2.887891 5.546078 5.111922 6.489113 4.198231 6.817775 5.411340 5.730756 4.798382 2.851649 0.000000 2.836605 4.084775 3.052679 5.544600 5.467917 3.746270 7.138353 5.122082 7.278218 4.601303 6.204199 1.403177 3.749057 0.000000 2.836605 3.052674 4.084751 5.468094 5.545134 7.138401 3.746259 7.278887 5.122153 6.205000 4.601263 3.749070 1.403177 4.871555 0.000000 2.838725 3.257474 4.125438 4.198331 5.534808 3.736731 6.498119 4.850268 6.525106 4.390619 5.303225 1.404924 3.396181 2.470919 3.830056 0.000000 2.838703 4.125421 3.257426 5.534310 4.198237 6.498105 3.736730 6.525232 4.849610 5.303445 4.389815 3.396145 1.404923 3.829999 2.470925 4.094575 0.000000 4.147492 5.260611 4.457409 5.095962 5.289440 2.460523 7.711420 4.043857 7.395853 3.820558 6.213809 2.414455 4.836039 1.410251 5.835040 2.842151 4.783562 0.000000 4.147490 4.457408 5.260577 5.289616 5.096621 7.711478 2.460508 7.396555 4.044089 6.214628 3.820684 4.836051 2.414452 5.835036 1.410253 4.783626 2.842156 6.638771 0.000000 4.144266 4.648802 5.245821 3.568178 5.334383 2.450421 7.100838 3.682093 6.632576 3.545326 5.291545 2.412762 4.554090 2.841787 4.985333 1.406447 4.979754 2.466153 5.719656 0.000000 4.144245 5.245806 4.648751 5.333830 3.568160 7.100811 2.450426 6.632719 3.681368 5.291757 3.544495 4.554050 2.412756 4.985267 2.841792 4.979750 1.406446 5.719575 2.466159 5.693447 0.000000 4.668113 5.500959 5.385688 4.081394 5.172940 1.411569 7.660870 3.121615 7.044432 3.158120 5.735158 2.787806 5.156471 2.455012 5.869711 2.455642 5.263467 1.423145 6.567162 1.426929 6.010683 0.000000 4.668097 5.385674 5.500903 5.172775 4.081879 7.660915 1.411564 7.044920 3.121463 5.735738 3.157874 5.156467 2.787794 5.869686 2.455009 5.263515 2.455638 6.567139 1.423143 6.010751 1.426929 6.601513 0.000000 6.959304 7.782938 7.688620 3.777299 5.206113 1.290972 8.541184 1.406690 7.218561 2.507234 5.921199 5.131030 7.070348 4.734202 7.619651 4.565441 6.942240 3.472641 7.977587 3.236388 7.310063 2.438304 7.793478 0.000000 6.959173 7.688633 7.782658 5.205859 3.777511 8.541022 1.290972 7.218806 1.406690 5.921429 2.507198 7.070185 5.130913 7.619356 4.734278 6.942229 4.565151 7.977274 3.472804 7.310047 3.236039 7.793269 2.438250 8.299942 0.000000 6.021155 6.879275 7.014994 1.263015 2.473713 3.995235 5.261686 2.438719 3.733584 1.383469 2.421937 4.801649 5.196329 4.985652 5.387470 4.204757 4.896929 4.514269 5.210018 3.612482 4.677194 3.758798 4.808855 3.507623 4.862493 0.000000 6.020092 7.014271 6.877885 2.473754 1.263012 5.261240 3.995075 3.733906 2.438734 2.422059 1.383461 5.195310 4.800672 5.386165 4.985150 4.896388 4.203418 5.208838 4.514034 4.676848 3.611301 4.808114 3.758326 4.862423 3.507618 1.554217 0.000000 2.933477 4.329832 2.531850 6.485397 5.908857 4.652620 7.435330 5.975563 7.792644 5.385871 6.844408 2.166800 3.944924 1.095533 5.225466 3.449923 3.864634 2.197073 6.211315 3.936697 5.111056 3.461354 6.157774 5.621092 8.002241 5.816761 6.013473 0.000000 2.933480 2.531849 4.329823 5.909234 6.486005 7.435364 4.652610 7.793419 5.975797 6.845312 5.386003 3.944931 2.166800 5.225465 1.095533 3.864676 3.449927 6.211318 2.197077 5.111104 3.936702 6.157795 3.461352 8.002581 5.621251 6.014952 5.816409 5.630131 0.000000 2.955714 2.862073 4.478757 4.362051 6.023988 4.629044 6.337827 5.556715 6.527979 5.065991 5.360899 2.178958 3.358868 3.456396 3.398889 1.095114 4.332823 3.936829 4.377106 2.182447 5.119003 3.455448 5.124264 5.360760 6.849569 4.609386 5.233302 4.340366 3.182987 0.000000 2.955678 4.478728 2.862018 6.023285 4.361624 6.337765 4.629052 6.527837 5.555854 5.360826 5.064984 3.358797 2.178954 3.398790 3.456398 4.332780 1.095114 4.376995 3.936835 5.118957 2.182450 5.124168 3.455447 6.849431 5.360381 5.233549 4.607769 3.182909 4.340365 4.791428 0.000000 5.015388 6.213215 5.043236 5.798520 5.625716 2.687210 8.423096 4.236903 8.009770 4.153928 6.879017 3.415754 5.702395 2.181410 6.788460 3.935895 5.466843 1.094380 7.543177 3.452619 6.364077 2.178674 7.335800 3.595587 8.628185 5.090906 5.742758 2.548528 7.224498 5.030344 4.893640 0.000000 5.015393 5.043246 6.213191 5.626091 5.799317 8.423144 2.687186 8.010591 4.237467 6.879941 4.154375 5.702406 3.415755 6.788455 2.181416 5.466902 3.935900 7.543173 1.094379 6.364150 3.452623 7.335817 2.178669 8.628547 3.595926 5.744024 5.091003 7.224495 2.548543 4.893747 5.030350 8.483983 0.000000 5.009469 5.285113 6.238365 3.188574 5.683188 2.672002 7.400654 3.597618 6.710605 3.683818 5.330659 3.413449 5.269538 3.936101 5.456890 2.176189 5.757391 3.453313 6.060241 1.094441 6.309447 2.183454 6.426013 3.178910 7.496816 3.586907 4.850928 5.031067 5.492131 2.524745 6.022134 4.349016 6.550531 0.000000 5.009437 6.238344 5.285058 5.682352 3.188133 7.400546 2.672027 6.710463 3.596526 5.330533 3.682690 5.269456 3.413441 5.456773 3.936107 5.757337 2.176182 6.060090 3.453324 6.309382 1.094442 6.425867 2.183462 7.496664 3.178371 4.850777 3.585476 5.492043 5.031073 6.022136 2.524742 6.550386 4.349026 6.938999 0.000000 8.004041 8.772062 8.715370 4.528763 6.083059 2.055643 9.534315 2.059257 8.068609 3.386027 6.794628 6.152046 8.163292 5.717738 8.683997 5.543835 8.040833 4.396844 9.023312 4.169046 8.382658 3.397152 8.840771 1.101061 9.218516 4.376057 5.756915 6.576205 9.033005 6.297939 7.932694 4.374410 9.634484 3.959606 8.535918 0.000000 8.003939 8.715402 8.771823 6.082745 4.528883 9.534125 2.055661 8.068770 2.059282 6.794756 3.386017 8.163142 6.151963 8.683719 5.717822 8.040814 5.543605 9.023001 4.396994 8.382623 4.168783 8.840546 3.397125 9.218465 1.101062 5.756788 4.376145 9.032691 6.576368 7.932819 6.297624 9.634121 4.374715 8.536038 3.959179 10.096299 0.000000 8.038377 8.908375 8.853260 3.154449 4.445171 3.314294 8.043066 1.024039 6.229082 2.057943 5.086251 6.396937 7.664933 6.144206 8.031894 5.761505 7.341916 5.060237 8.023165 4.577040 7.308715 4.108218 7.626134 2.087066 7.500492 2.854824 4.090074 6.990296 8.552101 6.385616 7.392525 5.200999 8.557445 4.329060 7.324135 2.263705 8.261156 0.000000 8.037971 8.853185 8.907661 4.444827 3.153925 8.042512 3.314289 6.228870 1.024038 5.085874 2.057973 7.664445 6.396588 8.031098 6.144272 7.341743 5.760787 8.022317 5.060474 7.308514 4.576295 7.625534 4.108077 7.500094 2.087082 4.089339 2.854969 8.551176 6.990541 7.392650 6.384645 8.556440 5.201591 7.324251 4.327907 8.260857 2.263763 6.253026 0.000000 6.303356 7.506058 6.856948 3.241180 2.276275 3.574279 6.209204 2.092867 4.851624 1.029063 3.831845 4.944229 5.725153 4.537702 6.363349 4.822409 5.068744 3.816890 6.350590 4.131489 5.032028 3.527729 5.685239 3.080766 5.861085 2.067238 2.469846 5.147931 7.113960 5.584020 4.970249 3.967711 7.111684 4.475120 4.892350 3.930285 6.696629 2.690416 5.082589 0.000000 6.303166 6.857108 7.505642 2.275944 3.241126 6.208546 3.574161 4.851592 2.092870 3.831756 1.029064 5.724778 4.944050 6.362687 4.537932 5.068612 4.821863 6.349807 3.817225 5.031772 4.130885 5.684593 3.527621 5.860673 3.080700 2.469710 2.067219 7.113248 5.148364 4.970457 5.583275 7.110785 3.968371 4.892374 4.474220 6.696278 3.930191 5.082801 2.690378 4.280653 0.000000 0.1956214 0.1911888 0.1109258 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= 285 285 286 287 287 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 97628 LenC2= 16222 LenP2D= 50378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.49D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 282 283 284 285 286 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1642.88851450151 -1642.55650515818 0.332009343327 -1643.43331358604 -0.876808427858 -1643.41750708922 0.015806496822 -1643.50988764770 -0.092380558483 -1643.61636278451 -0.106475136814 -1643.61871657778 -0.002353793268 -1643.61916669622 -0.000450118443 -1643.61921780120 -0.000051104979 -1643.61880772945 0.000410071753 -1643.61880423764 0.000003491811 -1643.61881055651 -0.000006318874 -1643.61881255057 -0.000001994053 -1643.61881298038 -0.000000429810 -1643.61881299154 -0.000000011169 -1643.61881299212 -0.000000000576 -1643.61881299238 -0.000000000262 -1643.61881299242 -0.000000000041 -1643.61881299247 -0.000000000045 -1643.61881299 19 1.638973637545e+03 -9.324791408310e+03 3.306791064237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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. 3.75387771e-03 -5.19132232e+00 -1.25273821e-04 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 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000071639 -0.096162825 0.000014197 0.000069921 0.090092734 0.159170102 -0.000202539 0.090054328 -0.159198031 -0.007459318 0.004831524 0.073072687 0.007450151 0.004868594 -0.073071799 0.002691175 0.008450868 -0.004853542 -0.002705662 0.008452025 0.004865293 -0.012868425 0.001818271 -0.014151833 0.012868766 0.001822022 0.014163422 0.000739584 0.008479476 0.003227063 -0.000757927 0.008478050 -0.003228551 -0.042636268 -0.035148098 0.000220678 0.042688708 -0.035087232 -0.000209833 0.004384503 0.006201398 -0.015396201 -0.004391405 0.006204605 0.015395669 0.006055295 0.003396437 0.012462115 -0.006062602 0.003383402 -0.012462171 -0.002362207 0.002832169 -0.000868823 0.002358679 0.002833721 0.000869350 -0.002711627 -0.000191654 0.004303484 0.002715472 -0.000190921 -0.004307860 -0.011879500 -0.015264598 0.000639199 0.011900659 -0.015247503 -0.000630092 -0.003554316 -0.021417383 0.010169290 0.003587965 -0.021404711 -0.010192090 0.014788667 -0.007927091 -0.074282072 -0.014776196 -0.007975952 0.074280782 0.001721366 0.000303980 0.001478100 -0.001722327 0.000300599 -0.001478620 0.001366484 0.000338636 -0.000369804 -0.001367044 0.000336586 0.000370001 -0.002779982 -0.001372257 -0.002932721 0.002781424 -0.001366424 0.002929713 -0.001185654 -0.001014964 0.001235544 0.001186191 -0.001010616 -0.001233972 0.007462479 0.002151520 -0.001230663 -0.007464698 0.002137744 0.001228729 -0.004204444 0.004161581 0.006211873 0.004198273 0.004174782 -0.006207785 0.006348770 -0.002658711 0.004414754 -0.006344032 -0.002664113 -0.004415583 0.159198031 0.029802120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1643.71075726443 -1643.71079691869 -0.000039654260 -1643.71079009704 0.000006821650 -1643.71079768378 -0.000007586743 -1643.71079783644 -0.000000152661 -1643.71079786279 -0.000000026345 -1643.71079786479 -0.000000001999 -1643.71079786491 -0.000000000121 -1643.71079786496 -0.000000000045 -1643.71079786491 0.000000000049 -1643.71079786 10 1.636968912814e+03 -9.164088757552e+03 3.227766391238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 939524096 MDV= 939331467 LenX= 939331467 LenY= 939237390 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 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0.00416 0.00924 0.00710 0.00742 0.00620 0.01229 0.01167 -0.00284 -0.00140 0.00760 0.00710 -0.00599 0.00361 -0.01419 -0.00010 0.01077 0.00874 -0.01305 -0.00875 0.00431 0.00067 -0.00431 0.02259 -0.00380 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74101 1.22740 0.97774 1.00497 1.12143 0.65227 1.79823 1.79710 1.79648 0.20944 0.20922 0.20762 0.71247 0.69949 0.70981 0.52365 0.47682 0.26878 1.13286 0.85891 0.97870 1.01301 1.25043 1.13967 0.87083 0.50883 0.45933 0.33020 1.13286 0.85891 0.97870 1.01301 1.25040 1.13978 0.87074 0.50882 0.45940 0.33014 1.13254 0.85913 0.97705 0.85851 1.31170 1.02320 1.03485 0.44328 0.37645 0.20885 1.13254 0.85913 0.97705 0.85850 1.31172 1.02315 1.03488 0.44334 0.37643 0.20886 1.15953 0.83061 0.86456 0.72497 1.10567 0.94778 0.93476 0.25719 -0.07111 0.29708 1.15953 0.83061 0.86457 0.72497 1.10551 0.94795 0.93474 0.25675 -0.07066 0.29706 1.15912 0.83133 0.82588 0.66789 0.87643 0.98319 1.23880 0.07420 0.17400 0.45550 1.15912 0.83133 0.82588 0.66788 0.87632 0.98329 1.23881 0.07415 0.17405 0.45551 1.15914 0.83120 0.82503 0.71626 0.88926 1.18984 1.01619 0.08030 0.43811 0.17725 1.15914 0.83120 0.82502 0.71623 0.88911 1.19004 1.01617 0.08014 0.43834 0.17726 1.17442 0.81392 0.74103 0.58750 0.82203 0.82005 0.93573 0.10035 0.09528 -0.03104 1.17442 0.81392 0.74103 0.58750 0.82192 0.82017 0.93572 0.09992 0.09568 -0.03101 1.17439 0.81405 0.75343 0.55956 0.82884 0.85785 0.92747 0.08554 0.12896 0.14094 1.17439 0.81405 0.75343 0.55958 0.82908 0.85764 0.92744 0.08522 0.12930 0.14090 1.17438 0.81404 0.75471 0.53011 0.84273 0.84213 0.92999 0.15319 0.05511 0.12234 1.17438 0.81404 0.75471 0.53011 0.84297 0.84190 0.92997 0.15290 0.05536 0.12239 1.17436 0.81408 0.74952 0.55402 0.85782 0.84863 0.91219 0.17418 0.12324 0.16191 1.17436 0.81408 0.74952 0.55403 0.85800 0.84845 0.91219 0.17392 0.12345 0.16196 1.17437 0.81406 0.75184 0.54062 0.83753 0.86695 0.91365 0.14230 0.16063 0.12573 1.17437 0.81406 0.75184 0.54061 0.83771 0.86680 0.91363 0.14206 0.16090 0.12570 1.17442 0.81406 0.76670 0.38508 0.78884 0.84669 0.93330 0.06499 0.01242 -0.10438 1.17442 0.81406 0.76670 0.38507 0.78890 0.84665 0.93329 0.06454 0.01285 -0.10436 1.17448 0.81442 0.78067 0.38874 0.87713 0.90896 0.77234 0.15510 0.17089 0.19832 1.17448 0.81442 0.78066 0.38876 0.87734 0.90876 0.77234 0.15509 0.17090 0.19832 1.17455 0.81410 0.79590 0.27062 0.88665 0.74211 0.85791 0.08667 0.16709 0.04283 1.17455 0.81410 0.79591 0.27067 0.88668 0.74208 0.85790 0.08655 0.16706 0.04283 0.50585 0.20229 0.50585 0.20229 0.50916 0.22008 0.50916 0.22007 0.51234 0.23176 0.51234 0.23176 0.51133 0.22796 0.51133 0.22793 0.51369 0.26186 0.51369 0.26185 0.49095 0.17863 0.49094 0.17864 0.47593 0.15473 0.47592 0.15472 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.866072 -0.542761 -0.542762 -0.225576 -0.225609 -0.051054 -0.051045 -0.286343 -0.286333 -0.322582 -0.322632 -0.059254 -0.059258 -0.271029 -0.271028 -0.218724 -0.218755 -0.369961 -0.369964 -0.327678 -0.327660 0.317902 0.317903 -0.241038 -0.241065 0.161574 0.161671 0.291865 0.291862 0.270763 0.270767 0.255904 0.255909 0.260714 0.260742 0.224454 0.224464 0.330426 0.330420 0.369345 0.369354 0.00000 3.65475653e-03 -5.48855971e+00 9.84765966e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0093 -13.9505 0.0003 13.9505 -157.7251 -171.6810 -163.4492 0.0135 10.0022 0.0119 6.5600 -7.3959 0.8359 0.0135 10.0022 0.0119 0.2789 -390.2528 0.0014 0.0649 -140.5727 -0.0095 0.0035 -17.3538 -0.0011 -5.4162 -6421.5165 -5959.1175 -971.1362 -1.5248 -106.0560 1.0805 0.0701 -83.5667 -0.0336 -1483.9485 -1130.7896 -1269.1585 -0.0995 21.9096 0.0759 0 -1643.7107979 6.722E-9 5.625E-5 4.8772118,-5.4986729,0.6214612,0.010072,7.436364,0.0088148 C01 [X(C16H14N6O4S1)] 0.0036548 -5.4885597 0.0000985 @ 0.000000688 0.000087660 -0.000000288 0.000000383 -0.000005381 -0.000020653 -0.000000653 -0.000005274 0.000020252 0.000016546 -0.000084086 -0.000155406 -0.000020618 0.000055271 0.000130355 -0.000006924 0.000006635 -0.000068900 0.000014062 0.000013599 0.000069038 -0.000037505 -0.000103648 0.000104766 0.000034758 -0.000076308 -0.000099336 -0.000016122 0.000061283 -0.000070635 0.000045889 0.000130432 0.000084178 -0.000040831 -0.000043029 -0.000000814 0.000041483 -0.000040790 0.000001984 0.000021688 0.000045080 -0.000018208 -0.000023568 0.000044685 0.000017101 0.000040561 0.000026220 -0.000001091 -0.000041507 0.000024966 0.000000099 -0.000058208 -0.000018411 -0.000010941 0.000060828 -0.000018553 0.000008907 -0.000022539 -0.000024387 0.000003625 0.000023419 -0.000021862 -0.000002029 0.000040474 0.000031575 0.000060533 -0.000048291 0.000029391 -0.000059212 -0.000007371 -0.000070720 -0.000045589 0.000006030 -0.000082044 0.000049082 -0.000032286 0.000229847 0.000198447 0.000012007 -0.000222838 -0.000181598 0.000005110 -0.000002922 0.000002639 -0.000004958 -0.000002600 -0.000002956 -0.000004364 -0.000008479 0.000004199 0.000004454 -0.000008159 -0.000004278 -0.000001939 -0.000006523 0.000000139 0.000002561 -0.000006057 -0.000000655 0.000005870 -0.000002723 -0.000000909 -0.000004530 -0.000002329 -0.000000354 0.000010679 0.000027422 0.000023448 -0.000010468 0.000028903 -0.000023563 -0.000030874 0.000018953 -0.000022172 0.000022438 0.000016807 0.000014300 0.000045950 -0.000019093 0.000010523 -0.000042321 -0.000002514 -0.000014032 372.2739999999998 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,24,25,22,23,12,13,26,27,6,7,8,9,10,11,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s6s18s20;s7s19s21;s6s8;s7s9;s4s10;s5s11s26;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245242 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H14N6O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2739999999998 0 1 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,24,25,22,23,12,13,26,27,6,7,8,9,10,11,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s6s18s20;s7s19s21;s6s8;s7s9;s4s10;s5s11s26;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3009.inp" -scrdir="/scratch/" chk=000245242-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245242 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 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000272 0.000064 0.018991 0.007355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.114298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2655.6426651867 306 716 306 100 100 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2739999999998 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,24,25,22,23,12,13,26,27,6,7,8,9,10,11,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s6s18s20;s7s19s21;s6s8;s7s9;s4s10;s5s11s26;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638456 0.000000 1.638456 2.880499 0.000000 6.314326 6.889757 7.520115 0.000000 6.314430 7.520455 6.889507 3.603736 0.000000 6.079623 6.866475 6.752171 4.257837 5.599733 0.000000 6.079602 6.752152 6.866423 5.599497 4.258341 8.588490 0.000000 7.084305 7.994655 7.864203 2.902096 4.077343 2.463886 7.612697 0.000000 7.083961 7.864153 7.994047 4.077069 2.901865 7.612267 2.463850 6.049964 0.000000 6.262496 7.286827 7.031307 2.362106 2.737217 3.112463 6.283651 1.396573 4.822870 0.000000 6.262024 7.031151 7.286096 2.737017 2.362046 6.283164 3.112344 4.822975 1.396576 3.625220 0.000000 1.888795 2.887920 2.834594 5.111702 5.546224 4.198245 6.489085 5.411651 6.817366 4.798829 5.730218 0.000000 1.888788 2.834583 2.887891 5.546078 5.111923 6.489112 4.198231 6.817775 5.411340 5.730756 4.798382 2.851648 0.000000 2.836605 4.084775 3.052678 5.544601 5.467918 3.746270 7.138354 5.122082 7.278219 4.601303 6.204199 1.403177 3.749057 0.000000 2.836604 3.052673 4.084751 5.468094 5.545133 7.138401 3.746259 7.278887 5.122152 6.205000 4.601263 3.749069 1.403177 4.871555 0.000000 2.838724 3.257474 4.125437 4.198331 5.534808 3.736731 6.498119 4.850268 6.525105 4.390619 5.303225 1.404924 3.396180 2.470919 3.830055 0.000000 2.838703 4.125420 3.257426 5.534310 4.198238 6.498105 3.736730 6.525233 4.849610 5.303446 4.389815 3.396146 1.404923 3.830000 2.470924 4.094574 0.000000 4.147492 5.260611 4.457409 5.095962 5.289440 2.460524 7.711420 4.043857 7.395853 3.820558 6.213809 2.414454 4.836038 1.410251 5.835040 2.842150 4.783562 0.000000 4.147490 4.457407 5.260577 5.289616 5.096622 7.711478 2.460509 7.396554 4.044089 6.214628 3.820684 4.836051 2.414453 5.835037 1.410253 4.783625 2.842156 6.638771 0.000000 4.144267 4.648802 5.245822 3.568178 5.334383 2.450421 7.100838 3.682092 6.632576 3.545325 5.291545 2.412762 4.554091 2.841788 4.985333 1.406448 4.979755 2.466153 5.719656 0.000000 4.144245 5.245805 4.648751 5.333830 3.568160 7.100811 2.450426 6.632719 3.681368 5.291757 3.544495 4.554049 2.412756 4.985267 2.841791 4.979750 1.406446 5.719575 2.466160 5.693447 0.000000 4.668113 5.500959 5.385688 4.081395 5.172941 1.411569 7.660870 3.121615 7.044432 3.158120 5.735158 2.787806 5.156471 2.455013 5.869710 2.455642 5.263467 1.423146 6.567162 1.426929 6.010683 0.000000 4.668096 5.385674 5.500903 5.172774 4.081879 7.660915 1.411564 7.044919 3.121463 5.735738 3.157873 5.156467 2.787794 5.869686 2.455008 5.263515 2.455638 6.567139 1.423144 6.010751 1.426929 6.601513 0.000000 6.959304 7.782938 7.688620 3.777299 5.206113 1.290972 8.541183 1.406689 7.218561 2.507233 5.921199 5.131030 7.070347 4.734203 7.619650 4.565441 6.942241 3.472641 7.977586 3.236388 7.310062 2.438304 7.793478 0.000000 6.959172 7.688632 7.782658 5.205858 3.777511 8.541022 1.290972 7.218806 1.406689 5.921429 2.507198 7.070185 5.130913 7.619357 4.734278 6.942229 4.565151 7.977274 3.472804 7.310047 3.236040 7.793269 2.438250 8.299942 0.000000 6.021156 6.879275 7.014994 1.263015 2.473713 3.995235 5.261686 2.438719 3.733584 1.383469 2.421937 4.801650 5.196329 4.985653 5.387470 4.204758 4.896930 4.514269 5.210019 3.612482 4.677195 3.758798 4.808855 3.507623 4.862492 0.000000 6.020092 7.014271 6.877885 2.473754 1.263011 5.261241 3.995074 3.733906 2.438734 2.422059 1.383461 5.195310 4.800672 5.386166 4.985150 4.896388 4.203419 5.208839 4.514034 4.676848 3.611300 4.808114 3.758326 4.862423 3.507617 1.554218 0.000000 2.933478 4.329832 2.531849 6.485398 5.908857 4.652620 7.435329 5.975563 7.792643 5.385872 6.844408 2.166800 3.944924 1.095533 5.225465 3.449923 3.864635 2.197073 6.211315 3.936698 5.111056 3.461354 6.157774 5.621093 8.002241 5.816762 6.013474 0.000000 2.933480 2.531848 4.329823 5.909234 6.486006 7.435364 4.652610 7.793419 5.975797 6.845312 5.386003 3.944931 2.166801 5.225465 1.095533 3.864676 3.449927 6.211318 2.197077 5.111105 3.936702 6.157795 3.461352 8.002581 5.621251 6.014952 5.816410 5.630131 0.000000 2.955713 2.862072 4.478757 4.362051 6.023989 4.629045 6.337827 5.556715 6.527979 5.065991 5.360899 2.178958 3.358868 3.456396 3.398889 1.095114 4.332823 3.936829 4.377106 2.182448 5.119002 3.455448 5.124264 5.360760 6.849569 4.609386 5.233303 4.340366 3.182987 0.000000 2.955678 4.478727 2.862018 6.023286 4.361625 6.337765 4.629051 6.527837 5.555854 5.360826 5.064984 3.358797 2.178953 3.398790 3.456397 4.332780 1.095113 4.376995 3.936835 5.118957 2.182450 5.124168 3.455447 6.849431 5.360381 5.233550 4.607769 3.182909 4.340364 4.791428 0.000000 5.015388 6.213215 5.043236 5.798521 5.625716 2.687210 8.423096 4.236903 8.009770 4.153928 6.879018 3.415754 5.702395 2.181410 6.788460 3.935895 5.466844 1.094381 7.543177 3.452619 6.364077 2.178674 7.335800 3.595587 8.628185 5.090906 5.742759 2.548529 7.224499 5.030344 4.893641 0.000000 5.015393 5.043246 6.213192 5.626090 5.799317 8.423144 2.687186 8.010590 4.237466 6.879941 4.154374 5.702406 3.415756 6.788455 2.181416 5.466902 3.935900 7.543173 1.094379 6.364150 3.452622 7.335817 2.178669 8.628547 3.595926 5.744024 5.091002 7.224495 2.548543 4.893747 5.030350 8.483983 0.000000 5.009469 5.285112 6.238365 3.188574 5.683188 2.672003 7.400654 3.597618 6.710605 3.683818 5.330659 3.413450 5.269537 3.936101 5.456889 2.176189 5.757391 3.453314 6.060241 1.094441 6.309447 2.183454 6.426012 3.178911 7.496816 3.586908 4.850928 5.031067 5.492131 2.524745 6.022134 4.349017 6.550530 0.000000 5.009437 6.238344 5.285058 5.682351 3.188134 7.400546 2.672027 6.710463 3.596526 5.330534 3.682690 5.269456 3.413441 5.456774 3.936107 5.757337 2.176182 6.060091 3.453324 6.309382 1.094442 6.425868 2.183462 7.496664 3.178371 4.850778 3.585476 5.492044 5.031073 6.022136 2.524743 6.550386 4.349026 6.938999 0.000000 8.004041 8.772062 8.715370 4.528763 6.083059 2.055643 9.534315 2.059257 8.068609 3.386027 6.794629 6.152046 8.163292 5.717738 8.683996 5.543835 8.040833 4.396844 9.023312 4.169046 8.382658 3.397152 8.840770 1.101062 9.218516 4.376057 5.756916 6.576205 9.033005 6.297939 7.932695 4.374410 9.634483 3.959607 8.535918 0.000000 8.003939 8.715401 8.771823 6.082744 4.528882 9.534126 2.055661 8.068770 2.059282 6.794756 3.386016 8.163142 6.151963 8.683719 5.717823 8.040814 5.543605 9.023001 4.396994 8.382623 4.168783 8.840546 3.397125 9.218465 1.101062 5.756788 4.376145 9.032691 6.576368 7.932819 6.297624 9.634121 4.374715 8.536037 3.959178 10.096298 0.000000 8.038377 8.908375 8.853260 3.154450 4.445172 3.314295 8.043066 1.024040 6.229082 2.057943 5.086251 6.396937 7.664933 6.144207 8.031894 5.761506 7.341917 5.060238 8.023165 4.577040 7.308715 4.108219 7.626134 2.087066 7.500491 2.854823 4.090074 6.990297 8.552101 6.385616 7.392526 5.201000 8.557444 4.329060 7.324135 2.263706 8.261156 0.000000 8.037971 8.853184 8.907662 4.444826 3.153925 8.042513 3.314289 6.228870 1.024038 5.085874 2.057973 7.664445 6.396588 8.031099 6.144272 7.341743 5.760787 8.022317 5.060474 7.308514 4.576296 7.625534 4.108076 7.500094 2.087082 4.089340 2.854969 8.551176 6.990541 7.392650 6.384646 8.556440 5.201591 7.324251 4.327907 8.260857 2.263763 6.253026 0.000000 6.303356 7.506058 6.856948 3.241181 2.276275 3.574280 6.209204 2.092868 4.851623 1.029064 3.831846 4.944230 5.725153 4.537703 6.363348 4.822410 5.068745 3.816891 6.350590 4.131490 5.032028 3.527730 5.685238 3.080766 5.861084 2.067238 2.469845 5.147931 7.113960 5.584021 4.970250 3.967711 7.111684 4.475121 4.892350 3.930285 6.696629 2.690416 5.082589 0.000000 6.303166 6.857108 7.505642 2.275944 3.241126 6.208547 3.574160 4.851593 2.092870 3.831756 1.029064 5.724778 4.944050 6.362688 4.537931 5.068612 4.821863 6.349808 3.817225 5.031772 4.130885 5.684594 3.527620 5.860674 3.080700 2.469711 2.067220 7.113248 5.148364 4.970458 5.583275 7.110786 3.968370 4.892374 4.474220 6.696279 3.930191 5.082801 2.690378 4.280653 0.000000 C16H14N6O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2739999999998 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,24,25,22,23,12,13,26,27,6,7,8,9,10,11,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1/rA:41SO1O1O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s6s18s20;s7s19s21;s6s8;s7s9;s4s10;s5s11s26;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1956214 0.1911889 0.1109258 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= 18915 NPrTT= 97628 LenC2= 16222 LenP2D= 50378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.49D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1642.91213906254 -1642.07226232329 0.839876739249 -1643.33888357831 -1.266621255025 -1643.17854891083 0.160334667485 -1643.64237059469 -0.463821683858 -1643.69245427414 -0.050083679456 -1643.70867508889 -0.016220814749 -1643.71051819072 -0.001843101823 -1643.71078923846 -0.000271047744 -1643.71081132270 -0.000022084238 -1643.71081272954 -0.000001406846 -1643.71079642054 0.000016309000 -1643.71079907191 -0.000002651363 -1643.71079420079 0.000004871121 -1643.71080047373 -0.000006272948 -1643.71080074484 -0.000000271109 -1643.71080074973 -0.000000004890 -1643.71080075026 -0.000000000525 -1643.71080075032 -0.000000000067 -1643.71080075039 -0.000000000064 -1643.71080075 20 1.636968870395e+03 -9.164088736720e+03 3.227766400388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 939524096 MDV= 939330967 LenX= 939330967 LenY= 939236890 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523376 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= 770000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 6.02D+02 1.23D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.04D+02 4.10D+00. 123 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.89D+00 2.39D-01. 123 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.61D-03 5.12D-03. 118 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 7.81D-07 6.43D-05. 22 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 8.80D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 8.41D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 635 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.079 0.003 279.366 16.090 0.005 197.853 488.406 -0.035 536.084 68.291 0.007 544.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8027S 2018-01-22T16:47:54.000+01:00 -88.27801 -18.79726 -18.79726 -18.74562 -18.74562 -14.10947 -14.10945 -14.09921 -14.09920 -14.01850 -14.01850 -10.05868 -10.05863 -10.01328 -10.01327 -9.96510 -9.96509 -9.94386 -9.94384 -9.92899 -9.92899 -9.92706 -9.92706 -9.92182 -9.92181 -9.92148 -9.92148 -7.87003 -5.88990 -5.88817 -5.88689 -1.02759 -1.00430 -0.97110 -0.96356 -0.94952 -0.88458 -0.88298 -0.85887 -0.81791 -0.81566 -0.79344 -0.78823 -0.72144 -0.70133 -0.69709 -0.69621 -0.67542 -0.64074 -0.63289 -0.59447 -0.58965 -0.57303 -0.57019 -0.56595 -0.56541 -0.54804 -0.54586 -0.52392 -0.51172 -0.50703 -0.48075 -0.45150 -0.44304 -0.43980 -0.43889 -0.43494 -0.42914 -0.42694 -0.41077 -0.40838 -0.39980 -0.39549 -0.39332 -0.37854 -0.37632 -0.36871 -0.36651 -0.36136 -0.36059 -0.35310 -0.34389 -0.32519 -0.32504 -0.30116 -0.29609 -0.28949 -0.28393 -0.28151 -0.25560 -0.24756 -0.24528 -0.24448 -0.23587 -0.23419 -0.22312 -0.22159 -0.21923 -0.20908 -0.19923 -0.13010 -0.07352 -0.06493 -0.05857 -0.05462 -0.05034 -0.04531 -0.04240 -0.02416 0.00833 0.01629 0.02168 0.02415 0.02661 0.03446 0.03770 0.06565 0.07414 0.08231 0.08612 0.09788 0.10160 0.10495 0.11657 0.12376 0.13445 0.13806 0.13887 0.15241 0.15869 0.15945 0.16922 0.17423 0.17905 0.18324 0.19014 0.19756 0.20080 0.20966 0.21888 0.21978 0.21986 0.23375 0.23492 0.23985 0.25032 0.26596 0.27268 0.27745 0.28020 0.28580 0.29396 0.29509 0.29755 0.30341 0.30506 0.31479 0.32406 0.32422 0.33569 0.33636 0.34327 0.34767 0.35283 0.36139 0.36196 0.37300 0.37350 0.37873 0.38021 0.38521 0.38883 0.39185 0.39788 0.40214 0.40589 0.40713 0.41622 0.42945 0.43234 0.43410 0.43538 0.44382 0.45677 0.46646 0.46915 0.47825 0.48740 0.49466 0.50526 0.51632 0.52626 0.52852 0.53031 0.54981 0.56261 0.56329 0.56682 0.57884 0.59089 0.60402 0.60749 0.60952 0.61753 0.62615 0.62716 0.63229 0.63326 0.63836 0.64776 0.65462 0.67851 0.68136 0.69931 0.70347 0.70833 0.71448 0.71924 0.73138 0.74155 0.74940 0.74988 0.76361 0.77327 0.79666 0.80011 0.80850 0.80933 0.81712 0.81957 0.84230 0.84589 0.85182 0.86420 0.87594 0.88086 0.88852 0.89607 0.90175 0.91265 0.92708 0.95150 0.95484 0.95898 0.97691 0.97925 0.98860 0.99422 1.02443 1.03709 1.04188 1.04358 1.07514 1.08747 1.11150 1.15946 1.16445 1.17491 1.18877 1.21921 1.22032 1.27572 1.29313 1.34304 1.36379 1.36953 1.38186 1.41546 1.41818 1.46558 1.48175 1.50830 1.54757 1.64545 1.72369 5.09322 5.11782 5.18933 7.48118 22.25890 22.30329 22.30941 22.39986 22.40101 22.48861 22.51434 22.52502 22.56238 22.57037 22.61288 22.63384 22.68558 22.69939 22.75964 22.77394 31.36038 31.37765 31.41093 31.42700 31.52113 31.52149 41.46240 41.46355 41.49600 41.52722 191.74155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.866114 -0.542763 -0.542764 -0.225584 -0.225617 -0.051019 -0.051014 -0.286327 -0.286319 -0.322600 -0.322646 -0.059285 -0.059290 -0.271049 -0.271046 -0.218706 -0.218735 -0.369879 -0.369882 -0.327633 -0.327619 0.317809 0.317815 -0.241038 -0.241059 0.161588 0.161679 0.291868 0.291865 0.270740 0.270741 0.255874 0.255879 0.260709 0.260736 0.224455 0.224465 0.330424 0.330417 0.369345 0.369355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O N N N N N N C C C C C C C C C C C C C C C C 0.866114 -0.542763 -0.542764 -0.225584 -0.225617 -0.051019 -0.051014 0.044097 0.044098 0.046745 0.046708 -0.059285 -0.059290 0.020819 0.020818 0.052034 0.052006 -0.114005 -0.114003 -0.066925 -0.066883 0.317809 0.317815 -0.016583 -0.016594 0.161588 0.161679 0.00000 5.19426267e-03 -5.48861363e+00 -1.23460564e-04 2.82079456e+02 2.57617815e-03 2.79366493e+02 1.60901462e+01 5.46118582e-03 1.97852922e+02 -6.5179 -5.6197 -0.0003 0.0014 0.0015 6.9266 19.1203 28.2571 39.0326 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9769 28.2413 39.0200 51.0164 54.7238 58.8896 67.3516 92.2324 108.9021 131.7146 144.1390 151.9444 159.0206 206.9764 213.8307 218.1076 236.8058 236.8583 266.5012 276.6148 304.6790 324.6284 343.2576 357.8112 387.5845 394.9328 401.6732 403.7695 405.0962 409.5371 414.5574 459.1069 482.6686 504.5412 507.2508 528.5932 547.3389 551.2870 568.6661 586.7268 623.4753 624.6519 682.2408 695.2233 710.0774 712.9680 753.1927 756.3564 763.9237 787.4283 789.1489 808.8531 809.3854 827.2569 829.8881 845.5275 848.0859 910.1615 922.1726 925.4624 930.9935 941.5030 949.5254 951.7264 970.1204 972.8608 972.9811 988.4433 992.3839 1049.3599 1057.1486 1102.5397 1105.6623 1109.4064 1172.6067 1172.7980 1180.6353 1202.3007 1215.6711 1285.1073 1286.5262 1298.9770 1304.8478 1358.6938 1361.7638 1404.8310 1406.2736 1413.8406 1414.3963 1457.9697 1460.7313 1467.5284 1474.7557 1492.8121 1497.1466 1577.2501 1580.5296 1590.2322 1590.6585 1632.3634 1635.0477 1720.5287 1730.1567 3082.7151 3082.8760 3143.9583 3143.9759 3145.7210 3145.8714 3163.3771 3163.6130 3167.1248 3167.6291 3450.7902 3451.0158 3499.7147 3499.7787 8.1618 6.4050 4.3667 7.1359 4.4713 9.0343 9.3258 9.6174 8.5664 8.4180 7.4376 4.7611 7.3428 5.5050 8.9477 5.1771 8.1386 6.2474 6.4351 4.7195 5.5002 5.2692 5.3867 5.7527 4.3573 2.5630 3.1661 2.0069 2.5631 2.2253 4.7961 11.7916 10.7362 7.0295 3.2872 4.3476 4.0754 4.4358 6.1613 6.8254 7.1209 7.1309 1.2262 1.2006 3.7743 3.4432 5.8409 5.4768 9.2063 9.1084 5.9293 3.5232 3.4625 1.4081 1.4520 1.7474 1.8568 3.0197 3.8976 2.2391 2.0509 3.7256 1.3404 1.3363 1.4071 3.5396 1.3335 4.8772 4.5032 2.5453 2.5549 3.8154 1.2950 1.3020 1.1544 1.8346 1.7002 2.9097 2.9471 1.2655 1.2631 3.3321 3.0156 5.3831 5.5066 4.0325 4.0175 1.2228 1.2248 1.8737 1.9261 1.9009 1.6094 1.3691 1.4876 7.8659 7.7056 6.2219 6.1230 7.2178 11.9784 9.2037 9.3939 1.0896 1.0896 1.0883 1.0884 1.0881 1.0883 1.0963 1.0963 1.0975 1.0976 1.0786 1.0778 1.0783 1.0783 0.0017 0.0030 0.0039 0.0109 0.0079 0.0185 0.0249 0.0482 0.0599 0.0860 0.0910 0.0648 0.1094 0.1389 0.2410 0.1451 0.2689 0.2065 0.2693 0.2128 0.3008 0.3272 0.3740 0.4339 0.3857 0.2355 0.3010 0.1928 0.2478 0.2199 0.4856 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