Gaussian 09 GINC-KIMIK2034 CBGUSER 000223524 EM64L-G09RevD.01 3-Dec-2017 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 316.2471999999998 0 1 AuxInfo=1/0/N:22,23,16,18,17,19,10,12,11,13,14,15,8,9,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:39SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s4s6s14;s5s7s15;s6;s7;s10;s11;s12;s13;s16;s17;s18;s19;s6;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7466.inp" -scrdir="/scratch/" chk=000223524.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 000223524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 22 22 22 23 23 23 2 3 8 9 20 21 20 22 32 21 23 33 10 12 11 13 16 24 17 25 18 26 19 27 16 18 20 17 19 21 28 29 30 31 34 35 36 37 38 39 1.4527 1.4528 1.7437 1.7466 1.2182 1.2187 1.391 1.4765 1.0122 1.3897 1.4765 1.0128 1.3966 1.3968 1.3964 1.3963 1.3989 1.096 1.3988 1.0958 1.3985 1.0958 1.3989 1.096 1.3995 1.3999 1.5074 1.3995 1.3993 1.5074 1.0916 1.0901 1.0901 1.0909 1.1025 1.1099 1.1025 1.1097 1.1026 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 20 20 22 21 21 23 1 1 10 1 1 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 4 4 6 5 5 7 6 6 6 34 34 35 7 7 7 37 37 38 1 1 1 1 1 1 6 6 6 7 7 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 22 22 22 23 23 23 23 23 23 3 8 9 8 9 9 22 32 32 23 33 33 10 12 12 11 13 13 16 24 24 17 25 25 18 26 26 19 27 27 18 20 20 19 21 21 14 28 28 15 29 29 14 30 30 15 31 31 6 14 14 7 15 15 34 35 36 35 36 36 37 38 39 38 39 39 120.4987 108.2577 107.76 108.206 107.7485 102.998 120.8033 122.3629 116.8141 120.8849 122.2628 116.8381 119.8255 119.789 120.3752 119.7941 119.7706 120.4295 119.9956 120.3082 119.6884 119.9962 120.2849 119.7131 120.0118 120.2795 119.7028 119.9971 120.2879 119.7101 120.7768 118.8768 120.32 120.8675 119.9614 119.1527 119.4098 120.4098 120.17 119.3495 120.2319 120.417 119.3935 120.1697 120.426 119.3485 120.3582 120.2917 122.2086 123.701 114.0891 122.4072 123.5429 114.0498 110.8788 110.4517 110.7159 107.7752 109.1381 107.7789 110.4803 110.8524 110.7164 107.7829 107.8041 109.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 8 8 22 22 32 32 20 20 20 32 32 32 23 23 33 33 21 21 21 33 33 33 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 10 12 10 12 10 12 11 13 11 13 11 13 4 14 4 14 34 35 36 34 35 36 5 15 5 15 37 38 39 37 38 39 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 14 28 14 28 15 29 15 29 14 30 14 30 15 31 15 31 10 28 10 28 12 30 12 30 4 6 4 6 11 29 11 29 13 31 13 31 5 7 5 7 22.5776 -156.2606 154.7289 -24.1093 -91.3635 89.7983 -24.4862 154.6386 -155.9438 23.181 89.8163 -91.0589 0.1628 -179.4392 178.4967 -1.1053 118.341 -1.0631 -120.3673 -60.0822 -179.4863 61.2095 -0.3786 179.5524 -178.9689 0.9621 0.9858 -118.4294 120.3402 179.6499 60.2346 -60.9957 179.2492 -1.77 -1.9195 177.0613 -179.0793 1.8078 2.089 -177.0239 -179.774 1.1095 1.107 -178.0094 179.6402 -1.1716 -1.2406 177.9476 0.3616 179.1939 -178.6255 0.2068 -0.2457 179.2916 178.8759 -1.5868 -0.697 -179.5107 178.421 -0.3928 0.5101 -179.0364 -178.6828 1.7707 1.0289 -177.8063 179.1622 0.327 -0.8612 177.9494 -178.9677 -0.1571 -64.1767 115.4186 113.9654 -66.4393 -0.4819 179.9817 177.9482 -1.5883 0.3498 179.8966 -178.0928 1.454 -104.462 75.6079 73.9949 -105.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77558 LenC2= 12201 LenP2D= 37562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.80D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00366 0.00631 0.00680 0.00807 0.01019 0.01094 0.01161 0.01656 0.01729 0.01759 0.01780 0.01795 0.01828 0.02070 0.02096 0.02098 0.02101 0.02106 0.02110 0.02118 0.02120 0.02121 0.02126 0.02131 0.02135 0.02197 0.02270 0.04683 0.04732 0.07160 0.07363 0.07623 0.07634 0.10305 0.10682 0.13108 0.14454 0.14861 0.15389 0.15713 0.15926 0.15971 0.15991 0.15993 0.15998 0.16003 0.16023 0.16036 0.16046 0.16057 0.16146 0.17369 0.17807 0.18683 0.21439 0.21876 0.22004 0.22037 0.22164 0.23010 0.23040 0.23063 0.24048 0.24489 0.24944 0.24971 0.25026 0.25578 0.26289 0.27152 0.29018 0.30951 0.32036 0.32623 0.33151 0.33380 0.33405 0.33411 0.33787 0.34129 0.34133 0.34147 0.34156 0.34599 0.34635 0.34724 0.34802 0.35070 0.35234 0.35956 0.41793 0.41835 0.42004 0.42586 0.44081 0.45180 0.45603 0.45722 0.45843 0.45928 0.45969 0.46129 0.46474 0.46845 0.47350 0.50298 0.53521 0.90546 0.94745 0.96211 RFO step: Lambda=-3.04539104D-08. 1 2 3 0.00196300 0.00000175 0.00000000 0.00000147 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.09437 3.09449 3.59052 3.59042 2.40215 2.40249 2.61858 2.77406 1.92768 2.61868 2.77435 1.92807 2.65302 2.65049 2.65023 2.65313 2.66472 2.06897 2.66910 2.06915 2.66884 2.06923 2.66485 2.06900 2.68134 2.68367 2.86007 2.68309 2.68134 2.85875 2.06809 2.07117 2.07122 2.06795 2.08943 2.08126 2.08885 2.08124 2.08939 2.08874 2.16024 1.86609 1.85597 1.85913 1.86339 1.83566 2.12896 2.08300 2.06803 2.12852 2.08199 2.06819 2.06637 2.05545 2.15963 2.05501 2.06734 2.15987 2.05383 2.10252 2.12640 2.05495 2.09935 2.12868 2.05461 2.09820 2.12972 2.05414 2.10213 2.12660 2.08887 2.03917 2.15447 2.08990 2.15251 2.04057 2.10533 2.11788 2.05985 2.10247 2.06968 2.11046 2.10277 2.06797 2.11143 2.10482 2.11632 2.06204 2.13771 2.11519 2.03019 2.13880 2.11472 2.02961 1.94224 1.87649 1.93894 1.89870 1.90241 1.90423 1.87621 1.94258 1.93849 1.89812 1.90515 1.90248 0.41152 -2.66918 2.75253 -0.32817 -1.55686 1.64563 -0.35164 2.74461 -2.68852 0.40772 1.62386 -1.56308 -0.02642 3.12966 3.02802 -0.09909 2.02962 -0.04795 -2.13035 -1.02553 -3.10310 1.09768 0.02315 -3.12985 -3.01528 0.11491 0.06494 -2.01195 2.14802 3.10415 1.02726 -1.09595 -3.11933 -0.00877 -0.04254 3.06802 3.12174 0.01823 0.04457 -3.05894 3.10955 -0.01081 0.01591 -3.10444 -3.11629 -0.00096 -0.02297 3.09236 0.00050 3.12422 -3.10961 0.01411 -0.00616 3.09931 3.11381 -0.06391 -0.00462 -3.09842 3.09816 0.00436 0.02036 -3.11721 -3.09458 0.05103 0.03684 -3.08746 3.14009 0.01579 -0.03470 3.05790 -3.13528 -0.04269 -0.33926 2.78805 2.76240 -0.39347 0.00449 -3.10013 3.12324 0.01863 -0.01182 3.12587 -3.13202 0.00568 -2.72152 0.43130 0.39783 -2.73253 0.00004 0.00004 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00012 0.00006 0.00004 0.00000 -0.00004 -0.00004 -0.00002 0.00006 -0.00002 -0.00009 0.00011 0.00002 -0.00003 0.00001 0.00001 0.00008 -0.00009 0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00006 0.00005 0.00001 -0.00006 0.00004 0.00012 -0.00016 0.00002 -0.00006 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00009 -0.00007 -0.00007 0.00008 0.00001 0.00128 0.00133 0.00120 0.00126 0.00127 0.00132 0.00059 0.00049 0.00068 0.00058 0.00069 0.00059 0.00010 0.00000 -0.00010 -0.00020 -0.00065 -0.00064 -0.00063 -0.00045 -0.00043 -0.00042 -0.00027 -0.00025 0.00061 0.00064 0.00193 0.00199 0.00196 0.00103 0.00109 0.00107 0.00005 0.00005 -0.00001 -0.00001 -0.00008 -0.00009 -0.00003 -0.00004 -0.00014 -0.00012 -0.00004 -0.00002 0.00014 0.00018 0.00003 0.00008 0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00003 -0.00006 -0.00005 0.00004 0.00006 0.00005 0.00006 0.00005 -0.00004 0.00000 -0.00009 -0.00002 0.00000 -0.00008 -0.00006 -0.00002 -0.00004 0.00005 0.00003 -0.00006 0.00004 -0.00013 -0.00003 0.00011 0.00010 0.00008 0.00007 -0.00012 -0.00003 -0.00009 0.00000 0.00085 0.00083 0.00082 0.00080 3.09445 3.09459 3.59027 3.59014 2.40210 2.40241 2.61858 2.77407 1.92769 2.61872 2.77436 1.92808 2.65306 2.65051 2.65026 2.65315 2.66468 2.06897 2.66905 2.06916 2.66882 2.06924 2.66483 2.06899 2.68134 2.68365 2.86012 2.68308 2.68135 2.85880 2.06809 2.07117 2.07123 2.06795 2.08943 2.08125 2.08884 2.08124 2.08941 2.08871 2.16022 1.86613 1.85588 1.85903 1.86340 1.83588 2.12896 2.08293 2.06809 2.12853 2.08178 2.06831 2.06651 2.05541 2.15954 2.05497 2.06747 2.15978 2.05387 2.10255 2.12633 2.05500 2.09923 2.12875 2.05466 2.09808 2.12979 2.05418 2.10213 2.12656 2.08883 2.03915 2.15452 2.08988 2.15242 2.04068 2.10535 2.11784 2.05986 2.10248 2.06976 2.11037 2.10278 2.06793 2.11146 2.10483 2.11625 2.06210 2.13776 2.11520 2.03013 2.13883 2.11484 2.02946 1.94226 1.87643 1.93892 1.89871 1.90243 1.90426 1.87617 1.94266 1.93842 1.89805 1.90523 1.90249 0.41280 -2.66785 2.75374 -0.32690 -1.55559 1.64695 -0.35104 2.74510 -2.68785 0.40829 1.62456 -1.56249 -0.02632 3.12966 3.02792 -0.09929 2.02897 -0.04859 -2.13098 -1.02598 -3.10353 1.09726 0.02288 -3.13010 -3.01466 0.11555 0.06687 -2.00996 2.14999 3.10518 1.02835 -1.09489 -3.11928 -0.00873 -0.04255 3.06801 3.12166 0.01814 0.04454 -3.05898 3.10940 -0.01092 0.01587 -3.10446 -3.11615 -0.00077 -0.02294 3.09244 0.00054 3.12423 -3.10957 0.01412 -0.00619 3.09928 3.11376 -0.06396 -0.00458 -3.09836 3.09820 0.00443 0.02041 -3.11725 -3.09458 0.05094 0.03682 -3.08746 3.14000 0.01573 -0.03472 3.05786 -3.13523 -0.04266 -0.33932 2.78809 2.76228 -0.39350 0.00459 -3.10003 3.12332 0.01870 -0.01194 3.12584 -3.13211 0.00567 -2.72067 0.43213 0.39866 -2.73173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.009342 0.001963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.112104e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 22 22 22 23 23 23 2 3 8 9 20 21 20 22 32 21 23 33 10 12 11 13 16 24 17 25 18 26 19 27 16 18 20 17 19 21 28 29 30 31 34 35 36 37 38 39 1.6375 1.6375 1.9 1.9 1.2712 1.2713 1.3857 1.468 1.0201 1.3857 1.4681 1.0203 1.4039 1.4026 1.4024 1.404 1.4101 1.0949 1.4124 1.0949 1.4123 1.095 1.4102 1.0949 1.4189 1.4201 1.5135 1.4198 1.4189 1.5128 1.0944 1.096 1.096 1.0943 1.1057 1.1014 1.1054 1.1013 1.1057 1.1053 -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 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 2 2 2 3 3 8 20 20 22 21 21 23 1 1 10 1 1 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 4 4 6 5 5 7 6 6 6 34 34 35 7 7 7 37 37 38 1 1 1 1 1 1 6 6 6 7 7 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 22 22 22 23 23 23 23 23 23 3 8 9 8 9 9 22 32 32 23 33 33 10 12 12 11 13 13 16 24 24 17 25 25 18 26 26 19 27 27 18 20 20 19 21 21 14 28 28 15 29 29 14 30 30 15 31 31 6 14 14 7 15 15 34 35 36 35 36 36 37 38 39 38 39 39 123.7727 106.9192 106.3394 106.5204 106.7645 105.1757 121.9802 119.3473 118.4894 121.9554 119.2891 118.4987 118.3944 117.7683 123.7378 117.7436 118.45 123.7513 117.6756 120.4656 121.834 117.74 120.2841 121.9643 117.7202 120.2181 122.0242 117.6935 120.4433 121.8455 119.6832 116.8358 123.4419 119.7425 123.3295 116.9158 120.6263 121.3454 118.0207 120.4626 118.5841 120.9204 120.4797 118.4862 120.9763 120.5975 121.2561 118.146 122.482 121.1915 116.3212 122.544 121.1644 116.2884 111.2821 107.5148 111.0933 108.7876 109.0002 109.1044 107.4986 111.3014 111.0674 108.7544 109.1568 109.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 8 8 22 22 32 32 20 20 20 32 32 32 23 23 33 33 21 21 21 33 33 33 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 10 12 10 12 10 12 11 13 11 13 11 13 4 14 4 14 34 35 36 34 35 36 5 15 5 15 37 38 39 37 38 39 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 14 28 14 28 15 29 15 29 14 30 14 30 15 31 15 31 10 28 10 28 12 30 12 30 4 6 4 6 11 29 11 29 13 31 13 31 5 7 5 23.5784 -152.9328 157.7086 -18.8026 -89.2013 94.2876 -20.1473 157.2544 -154.0411 23.3605 93.0406 -89.5577 -1.5136 179.3162 173.4926 -5.6777 116.2888 -2.7473 -122.0603 -58.7585 -177.7947 62.8924 1.3264 -179.327 -172.7626 6.5841 3.7207 -115.2761 123.0726 177.8547 58.8579 -62.7935 -178.7246 -0.5026 -2.4371 175.7848 178.8627 1.0445 2.5537 -175.2645 178.1638 -0.6192 0.9116 -177.8715 -178.5503 -0.0549 -1.3163 177.1792 0.0287 179.0045 -178.1674 0.8084 -0.3529 177.5772 178.4084 -3.6616 -0.2649 -177.5263 177.5113 0.2499 1.1666 -178.603 -177.3065 2.924 2.1108 -176.8983 179.9137 0.9046 -1.988 175.2045 -179.6385 -2.446 -19.4383 159.7435 158.2741 -22.5441 0.257 -177.6242 178.9486 1.0674 -0.6774 179.0991 -179.4514 0.3252 -155.9318 24.7118 22.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2471999999998 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0.54720 0.85177 0.83700 0.94027 0.16521 0.15103 0.14334 1.17436 0.81401 0.75231 0.54747 0.87364 0.81762 0.93853 0.13190 0.20831 0.12369 1.17436 0.81399 0.75332 0.55436 0.84381 0.83952 0.94265 0.13854 0.16052 0.15087 1.17445 0.81395 0.78940 0.24926 0.89581 0.85856 0.77139 0.09932 0.07224 0.15713 1.17445 0.81393 0.78900 0.25260 0.87699 0.89150 0.75723 0.07945 0.08233 0.17101 1.17424 0.81447 0.73082 0.69584 0.85660 0.87972 0.95301 0.14568 0.15305 0.20441 1.17424 0.81447 0.73091 0.69532 0.83643 0.90299 0.95000 0.12125 0.17949 0.20126 0.50862 0.21617 0.50892 0.21731 0.50901 0.21753 0.50871 0.21647 0.51346 0.21940 0.51556 0.22109 0.51557 0.21852 0.51447 0.22221 0.49789 0.18298 0.49707 0.18224 0.51216 0.25733 0.49988 0.22359 0.51221 0.25741 0.50011 0.22427 0.51203 0.25670 0.51209 0.25694 3.9819 -5.4809 0.3437 6.7833 -123.2996 -166.8823 -133.0981 19.5663 -10.6924 -2.4418 17.7938 -25.7890 7.9952 19.5663 -10.6924 -2.4418 397.1814 -121.8254 -72.7940 -82.7740 -91.8998 11.2670 4.0861 -25.8785 -36.7818 16.6271 -10765.7155 -3237.0163 -755.8572 355.5575 -499.5213 400.6145 -22.5655 -153.4842 -43.0460 -2201.9528 -1989.8347 -694.3259 -13.4166 -97.6451 34.0075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2471999999998 AuxInfo=1/0/N:22,23,16,18,17,19,10,12,11,13,14,15,8,9,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:39SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s4s6s14;s5s7s15;s6;s7;s10;s11;s12;s13;s16;s17;s18;s19;s6;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637468 0.000000 1.637535 2.888600 0.000000 6.898758 7.275457 7.703990 0.000000 6.900757 7.754267 7.351815 11.090250 0.000000 6.969591 7.827749 7.412571 2.329789 10.471487 0.000000 6.964442 7.330985 7.733561 11.504542 2.330679 11.348085 0.000000 1.900024 2.846449 2.839204 5.039750 7.529946 5.102944 7.832267 0.000000 1.899969 2.835786 2.843628 7.716711 5.036412 7.610332 5.104272 3.018280 0.000000 2.849217 3.114487 4.096189 4.247866 8.097225 4.898394 8.145808 1.403916 3.770800 0.000000 2.838581 3.070634 4.080466 8.055401 4.862787 8.238474 4.351009 3.801129 1.402440 4.097342 0.000000 2.839100 4.078975 3.071032 4.869443 7.848409 4.348062 8.525899 1.402578 3.814541 2.474966 4.835008 0.000000 2.850017 4.092469 3.110801 8.347749 4.254737 7.853491 4.891182 3.775332 1.403976 4.754989 2.475053 4.120144 0.000000 4.684900 5.390777 5.375020 2.428840 9.152481 2.463860 9.692736 2.785110 5.515566 2.457695 6.096088 2.458867 6.044153 0.000000 4.684494 5.366060 5.383560 9.549859 2.428041 9.265471 2.462863 5.525682 2.785090 6.050005 2.458504 6.128906 2.457403 7.527725 0.000000 4.159623 4.499286 5.214593 2.845747 8.896302 3.709508 9.098570 2.407981 4.990842 1.410110 5.311843 2.839506 5.810440 1.418903 7.052200 0.000000 4.154694 4.459769 5.208980 8.989670 3.695243 9.048176 2.953249 5.020333 2.409522 5.295903 1.412427 5.908650 2.841173 7.095117 1.419828 6.379714 0.000000 4.154973 5.210452 4.464042 3.702654 8.671833 2.949469 9.437509 2.409273 5.024853 2.840953 5.895831 1.412292 5.308644 1.420139 7.119593 2.454749 6.893128 0.000000 4.160314 5.209696 4.495349 9.242803 2.856474 8.693749 3.700703 4.995744 2.408316 5.810027 2.839860 5.338368 1.410176 7.043592 1.418906 6.790505 2.455220 6.395277 0.000000 6.196527 6.832082 6.851729 1.271165 10.253616 1.385692 10.860632 4.296936 6.962877 3.811669 7.467578 3.869733 7.438637 1.513484 8.794226 2.498565 8.381947 2.583875 8.348563 0.000000 6.195593 6.843144 6.826947 10.708540 1.271342 10.339914 1.385746 6.967062 4.296156 7.436383 3.867895 7.495857 3.811605 8.782239 1.512784 8.346942 2.581619 8.399340 2.499033 9.957075 0.000000 8.429016 9.237468 8.866163 2.851235 11.668665 1.467967 12.587825 6.552858 9.046234 6.252262 9.624343 5.808114 9.269354 3.847311 10.589160 4.971918 10.383218 4.403014 10.049303 2.495947 11.592345 0.000000 8.424445 8.791957 9.151915 12.727181 2.852110 12.518098 1.468121 9.247489 6.553891 9.535350 5.809906 9.892503 6.246459 10.989727 3.846365 10.425799 4.404859 10.750443 4.965087 12.091556 2.495829 13.699954 0.000000 2.953642 2.658030 4.423801 4.920392 8.154721 5.864620 7.888974 2.174475 3.774146 1.094851 3.770825 3.455877 4.975399 3.460164 5.971345 2.194484 5.000593 3.934754 5.949919 4.692479 7.349699 7.160205 9.282621 0.000000 2.932959 2.590381 4.390910 7.828069 5.840697 8.317436 5.048037 3.815738 2.171293 3.804562 1.094946 5.052809 3.455571 6.049513 3.462357 5.057713 2.198021 6.046382 3.934230 7.393849 4.774680 9.681003 6.471841 3.209494 0.000000 2.932595 4.380662 2.579431 5.844807 7.721772 5.050198 8.568209 2.170750 3.851064 3.454214 5.077707 1.094990 3.859127 3.462936 6.114430 3.933013 6.088910 2.198559 5.120492 4.777072 7.459336 6.474562 9.920752 4.338853 5.448519 0.000000 2.954595 4.421540 2.655176 8.358213 4.937909 7.647623 5.848930 3.778128 2.174304 4.975854 3.456229 3.791301 1.094865 5.967598 3.459856 5.950884 3.935229 5.012312 2.194675 7.353148 4.693075 9.064447 7.146999 5.370333 4.341104 3.262306 0.000000 5.037693 5.117342 6.203382 2.484531 9.537189 3.979332 9.583882 3.415815 5.794810 2.188980 5.904716 3.933004 6.702359 2.161012 7.703883 1.094386 6.916755 3.433080 7.597032 2.644424 8.939985 5.020751 10.871202 2.556934 5.510957 5.026194 6.937451 0.000000 5.001298 5.033252 6.176238 9.424724 4.041547 9.664972 2.699569 5.789477 3.400013 5.845174 2.162756 6.774510 3.936740 7.717380 2.194632 6.877431 1.096015 7.676887 3.454886 8.932780 2.832844 10.950091 4.038251 5.399115 2.517416 7.053394 5.030850 7.268594 0.000000 5.000051 6.165161 5.024776 4.052730 9.159338 2.694998 10.137118 3.399195 5.824339 3.935644 6.796353 2.161582 5.900404 2.195528 7.800232 3.454097 7.724990 1.096041 6.949304 2.837172 9.017647 4.037007 11.409293 5.028563 7.036689 2.515940 5.447746 4.342520 8.555952 0.000000 5.037803 6.201646 5.117066 9.889256 2.511255 9.112626 3.966367 5.788151 3.415412 6.688690 3.933686 5.917507 2.188037 7.674218 2.162340 7.579237 3.434602 6.914042 1.094311 8.918630 2.647923 10.425549 5.010648 6.926378 5.028275 5.565732 2.556107 8.421360 4.344913 7.326867 0.000000 6.660163 7.700836 6.956401 3.229746 9.866401 1.020086 10.905994 4.879212 7.200053 4.940942 7.942180 3.930750 7.279267 2.601368 8.774916 3.955294 8.698169 2.596487 8.094162 2.084768 9.820851 2.150362 12.061302 5.975840 8.148581 4.475938 6.990115 4.450478 9.391984 2.100105 8.423302 0.000000 6.651360 6.803784 7.524049 11.396665 3.229757 11.426361 1.020292 7.629415 4.882835 7.862201 3.941673 8.464547 4.925805 9.612992 2.600181 8.892085 2.611142 9.424726 3.937195 10.823644 2.084384 12.696585 2.150767 7.482263 4.478617 8.560403 5.943695 9.333049 2.126780 10.202715 4.422481 11.047900 0.000000 8.932094 9.802944 9.410200 3.570250 11.492327 2.134408 12.497734 7.083905 9.338387 6.791872 9.863398 6.347862 9.473093 4.468428 10.615599 5.541120 10.489143 4.988990 10.117225 3.208153 11.500833 1.105681 13.525535 7.681972 9.986244 6.989081 9.311556 5.569000 11.021656 4.620267 10.427366 2.541106 12.676692 0.000000 8.722889 9.353180 9.289029 2.360008 12.229421 2.083517 12.976871 6.823460 9.417112 6.313137 9.887006 6.258332 9.786105 4.039557 11.029284 4.943854 10.691276 4.872190 10.590458 2.536967 12.061960 1.101356 14.104742 7.117785 9.825230 7.035070 9.657543 4.765722 11.182902 4.690866 11.053400 3.002439 13.017500 1.794407 0.000000 8.934433 9.800149 9.195686 3.641352 12.361266 2.131835 13.378565 7.094316 9.661094 6.931225 10.350149 6.204521 9.815999 4.479840 11.299620 5.707727 11.151075 4.805319 10.652977 3.238878 12.328076 1.105374 14.506924 7.885229 10.436708 6.743619 9.499716 5.844534 11.780337 4.231317 10.976825 2.560926 13.503254 1.800056 1.797701 0.000000 8.720937 9.271298 9.340784 12.817015 2.361498 12.418638 2.083435 9.440617 6.822273 9.808427 6.254252 9.942097 6.313858 11.057075 4.038402 10.624682 4.867326 10.746653 4.945229 12.111754 2.536823 13.562970 1.101347 9.672639 7.028572 9.914153 7.119527 11.116803 4.681201 11.317703 4.771405 11.899611 3.002649 13.326425 14.036945 14.339666 0.000000 8.922307 9.217984 9.562643 13.626009 3.561376 13.434250 2.134763 9.916951 7.088197 10.258108 6.359884 10.589687 6.771124 11.821897 4.464006 11.230244 5.001096 11.531342 5.515068 12.981839 3.202257 14.652688 1.105656 9.961247 6.993623 10.555966 7.636761 11.699999 4.639391 12.195796 5.523973 12.963260 2.542308 14.514803 15.061159 15.438686 1.794006 0.000000 8.932532 9.191719 9.806590 12.801650 3.650884 12.719486 2.131604 9.636024 7.093439 9.771868 6.200365 10.345017 6.934771 11.225676 4.482163 10.593557 4.801547 11.119709 5.713524 12.253611 3.244053 13.846905 1.105315 9.459191 6.736493 10.478075 7.891380 10.935460 4.222494 11.818783 5.856750 12.330354 2.560338 13.635027 14.190125 14.708693 1.798231 1.800032 0.000000 0.3709062 0.0940211 0.0838495 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77558 LenC2= 11898 LenP2D= 36385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.28D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 241 241 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1425.47077767569 -1425.59564104551 -0.124863369824 -1425.71092165829 -0.115280612779 -1423.99940687431 1.711514783978 -1426.03552250485 -2.036115630534 -1425.95382187529 0.081700629561 -1426.09579848172 -0.141976606437 -1426.15744012158 -0.061641639855 -1426.16747923341 -0.010039111828 -1426.16815817702 -0.000678943614 -1426.16822761082 -0.000069433801 -1426.16823837912 -0.000010768294 -1426.16824056245 -0.000002183329 -1426.16806957483 0.000170987617 -1426.16806931466 0.000000260173 -1426.16807001144 -0.000000696784 -1426.16807012293 -0.000000111495 -1426.16807016046 -0.000000037522 -1426.16807016144 -0.000000000983 -1426.16807016156 -0.000000000126 -1426.16807016158 -0.000000000014 -1426.16807016160 -0.000000000023 -1426.16807016 22 1.422400433974e+03 -7.291933286737e+03 2.469789334600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56658747e+00 -2.15635828e+00 1.35218391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 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 1 1 -0.007556962 -0.102769516 -0.006339138 0.016078959 0.099684639 -0.155334820 -0.001675635 0.080768192 0.166681690 -0.057857517 0.027357357 -0.029010304 -0.016584687 -0.066665600 0.013606286 -0.015332937 -0.005268475 -0.001521775 0.008431697 -0.013914600 -0.000081911 -0.045830454 -0.031259194 -0.003673027 0.039033652 -0.037812341 -0.000499316 0.005152033 0.003672731 -0.015737571 -0.004200124 0.004919644 -0.015741825 0.004796912 0.002758510 0.015989087 -0.004686077 0.002627848 0.016180664 -0.010668087 -0.010342540 -0.001586627 0.011734479 -0.008967485 0.000347002 -0.000058515 0.003740544 -0.006334263 0.000514437 0.001863592 -0.004880708 0.000834440 -0.000801160 0.004951657 -0.002404689 -0.000094958 0.005878613 0.051837312 -0.027223676 0.026209176 0.017930807 0.060162990 -0.012372295 -0.002746922 0.001020030 -0.000436444 -0.000046718 -0.002866868 -0.000099097 0.001201845 0.001004967 0.001049287 -0.001142611 0.001357991 0.000864959 0.001195883 0.001438016 -0.000598376 -0.000903419 0.001601272 -0.000985539 -0.000946920 -0.000444776 -0.001350607 0.001364281 -0.000754302 -0.002645257 -0.001391521 -0.001044663 0.002547460 0.000909068 -0.000901633 0.001890089 0.008797524 0.002192386 0.001411478 -0.004033240 0.007857027 -0.000179804 0.000945664 -0.002036277 -0.000657601 0.007531130 0.001844341 0.001748833 -0.000111958 -0.001545751 0.001839148 -0.003307859 0.007140484 -0.000545034 0.001658843 0.001122284 0.000988386 0.001537886 0.000578970 -0.001572476 0.166681690 0.030103931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.25752784343 -1426.25755304235 -0.000025198919 -1426.25755276573 0.000000276621 -1426.25755310904 -0.000000343312 -1426.25755315142 -0.000000042384 -1426.25755317122 -0.000000019798 -1426.25755317250 -0.000000001278 -1426.25755317252 -0.000000000020 -1426.25755317249 0.000000000026 -1426.25755317253 -0.000000000035 -1426.25755317 10 1.420284209556e+03 -7.163098810320e+03 2.406960689190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.297441 -18.765197 -18.765087 -18.744780 -18.743622 -14.045209 -14.044370 -10.017229 -10.016324 -9.970129 -9.969781 -9.951161 -9.950461 -9.948099 -9.947756 -9.947421 -9.947116 -9.945739 -9.945104 -9.938452 -9.938238 -9.937616 -9.937120 -7.889495 -5.909365 -5.907403 -5.906574 -0.969577 -0.958252 -0.957319 -0.879467 -0.857511 -0.856671 -0.819811 -0.818354 -0.741998 -0.728547 -0.715020 -0.714168 -0.675264 -0.660088 -0.641201 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22.624148 22.633788 22.688281 22.695103 22.741650 22.760667 31.456879 31.459407 41.434858 41.443445 41.547257 41.548803 191.722459 121.097963 29.119091 29.119094 29.117764 29.117752 22.046327 22.046291 15.957164 15.957202 15.953302 15.953390 15.954149 15.954158 15.954527 15.954518 15.954623 15.954432 15.954380 15.954377 15.958031 15.954295 15.958024 15.954272 18.406083 17.468012 17.474350 17.475949 2.573400 2.439852 2.439407 2.832380 2.128364 2.128287 1.573985 1.523405 1.873355 1.661859 1.634485 1.634331 1.921017 1.575584 2.005184 1.604345 1.534806 1.539330 1.861477 1.621402 1.616631 1.129818 1.250494 1.680926 1.607852 1.744333 1.573861 1.406740 1.403490 1.378769 1.368167 1.238540 1.237346 1.267199 1.259619 2.350371 1.688988 1.836109 1.187500 1.121865 1.315640 1.307977 1.840103 1.840071 1.425913 1.400770 1.576954 1.582754 1.330397 1.154624 1.214228 1.397382 2.168070 2.234133 2.334914 2.134882 1.969886 1.968823 2.357703 2.362488 1.745553 1.704976 1.379837 3.122744 1.501524 2.355117 2.342761 2.541464 2.684924 2.341148 1.406213 1.460253 1.721329 1.484262 1.554072 1.373123 1.414447 1.495005 1.325133 1.345794 1.442452 1.326053 1.053468 1.079638 1.332355 1.308654 1.265976 1.455513 1.050872 1.059419 1.560257 1.614487 1.282886 1.051379 1.048513 1.524463 1.376492 1.385689 1.408398 1.637494 1.769635 1.752343 1.541099 1.700923 1.424946 1.571920 1.541768 1.684312 1.470503 1.452976 1.638648 1.626180 1.582377 1.840067 1.716136 1.840576 1.732028 1.802781 1.747720 1.849319 1.952373 1.870220 1.813359 1.992621 1.739571 1.909881 2.027472 1.920524 2.262971 1.804802 2.145046 1.985165 2.055396 1.887783 1.898465 2.310315 2.013738 1.834424 2.074658 2.141537 2.076740 1.796458 2.264958 1.848994 2.808284 2.780578 2.253366 2.178841 1.965792 2.342977 3.094361 3.112340 2.853722 2.602315 2.939139 2.388652 2.248918 2.151466 2.155529 2.534601 2.261928 2.549711 2.601433 2.320334 2.516980 2.555362 2.368990 2.436560 2.561578 2.560803 2.642233 2.683197 2.537723 2.830752 2.827189 2.859942 2.717009 2.837140 2.781380 2.767669 2.784392 2.903908 2.928111 2.916742 2.908783 3.028023 2.929360 2.822931 2.927349 2.876913 3.051458 3.087528 3.047069 2.658511 2.695781 2.834055 2.837642 2.878984 2.642126 2.678535 2.727955 2.755015 2.643809 2.631932 2.685138 2.667382 3.317063 3.737685 3.561357 2.839051 3.175596 4.565320 2.941474 4.629751 5.149637 5.145408 13.876867 13.812062 13.878508 29.812520 57.412092 57.408078 57.410091 57.408601 57.393610 57.393361 57.406866 57.408098 57.401653 57.402534 57.390742 57.389619 57.396565 57.398182 57.383301 57.383719 80.074032 80.073937 105.855584 105.853104 105.844948 105.844923 495.499376 1.420284209556D+03 PT5676.400S Sun Dec 3 11:35:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O 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 H H 1.045438 -0.561790 -0.561992 -0.216963 -0.217886 -0.380234 -0.374779 -0.122458 -0.127255 -0.229213 -0.222881 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0.92815 0.95590 0.97767 0.98259 0.98605 1.00937 1.01618 1.02206 1.02696 1.03537 1.04606 1.05692 1.07202 1.08542 1.08953 1.09652 1.09981 1.15707 1.16432 1.17516 1.17906 1.21852 1.22293 1.32967 1.33472 1.34358 1.36034 1.41926 1.43214 1.45646 1.51874 1.67607 1.67932 5.06183 5.10838 5.17226 7.46345 22.23223 22.26809 22.47090 22.48868 22.53075 22.53233 22.54250 22.54385 22.54966 22.57106 22.62415 22.63379 22.68828 22.69510 22.74165 22.76067 31.45688 31.45941 41.43486 41.44345 41.54726 41.54880 191.72246 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74102 1.22740 0.97779 1.00493 1.12116 0.66031 1.79798 1.79724 1.79654 0.20941 0.20928 0.20771 0.71012 0.70022 0.70936 0.50515 0.48721 0.26907 1.13286 0.85891 0.97903 1.01598 1.24912 1.09127 0.92014 0.49890 0.42988 0.35405 1.13286 0.85891 0.97901 1.01592 1.24973 1.17822 0.83270 0.49981 0.48053 0.30335 1.13252 0.85919 0.97241 0.86358 1.15498 1.17575 1.04444 0.38762 0.42405 0.26341 1.13252 0.85919 0.97238 0.86393 1.25379 1.06041 1.06076 0.44395 0.31507 0.31569 1.15916 0.83121 0.82345 0.70673 1.03156 1.06626 1.01077 0.24504 0.30009 0.21835 1.15916 0.83121 0.82366 0.70605 1.00588 1.04731 1.05507 0.19628 0.27543 0.29103 1.17448 0.81386 0.74898 0.56889 0.80281 0.81049 0.94505 0.07962 0.14139 -0.02633 1.17448 0.81386 0.74888 0.56925 0.80248 0.81235 0.94363 0.08686 0.12215 -0.01417 1.17438 0.81403 0.75463 0.55092 0.87185 0.81365 0.92968 0.09639 0.15104 0.08436 1.17438 0.81403 0.75407 0.54972 0.85600 0.82440 0.93489 0.05512 0.14940 0.14582 1.17438 0.81403 0.75403 0.55044 0.85491 0.80667 0.95387 0.05307 0.12328 0.17795 1.17438 0.81403 0.75463 0.55049 0.86736 0.81319 0.93460 0.09922 0.10019 0.13340 1.17439 0.81392 0.75850 0.46471 0.85294 0.81816 0.92177 0.03052 0.13240 -0.26551 1.17439 0.81392 0.75851 0.46257 0.86094 0.81514 0.91742 0.04477 0.09740 -0.24546 1.17441 0.81399 0.75610 0.57361 0.85438 0.79024 0.95878 0.08976 0.15911 0.17179 1.17438 0.81402 0.75088 0.56466 0.86535 0.81740 0.92825 0.15339 0.16672 0.10765 1.17438 0.81402 0.75090 0.56455 0.86916 0.81328 0.92852 0.15605 0.19727 0.06902 1.17441 0.81399 0.75605 0.57301 0.84875 0.81342 0.94118 0.10642 0.16205 0.15511 1.17452 0.81403 0.78981 0.23296 0.84585 0.81008 0.83574 0.12868 0.11737 0.06838 1.17452 0.81403 0.78972 0.23598 0.85561 0.82684 0.80936 0.09639 0.12066 0.09852 1.17423 0.81444 0.73202 0.69874 0.82705 0.88604 0.97959 0.12070 0.15414 0.22061 1.17423 0.81445 0.73205 0.69849 0.82321 0.89767 0.97177 0.11129 0.17113 0.21272 0.50677 0.21220 0.50626 0.20963 0.50606 0.20762 0.50676 0.21209 0.50710 0.20479 0.51520 0.25232 0.51537 0.25473 0.50762 0.20630 0.49734 0.19119 0.49690 0.19006 0.51057 0.25936 0.50254 0.21734 0.51063 0.25847 0.50262 0.21791 0.51049 0.25819 0.51071 0.25917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O 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 H H 0.868116 -0.530137 -0.531041 -0.277953 -0.277696 -0.392617 -0.391077 -0.059247 -0.059769 -0.240916 -0.257823 -0.262616 -0.241485 0.298208 0.300397 -0.342161 -0.342700 -0.337159 -0.344399 0.182574 0.178379 -0.607564 -0.607016 0.281030 0.284108 0.286326 0.281153 0.288109 0.232483 0.229902 0.286078 0.311477 0.313038 0.230066 0.280121 0.230900 0.279471 0.231322 0.230119 0.00000 6.86424179e-01 -1.99289404e+00 -1.26195616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7447 -5.0654 -0.3208 5.3671 -114.0962 -166.1169 -141.2507 16.3322 -36.8496 -4.3495 26.3917 -25.6289 -0.7627 16.3322 -36.8496 -4.3495 172.5949 -116.2390 -92.2825 -68.0937 -72.3194 -14.7118 5.1666 -13.1763 -52.2947 62.3113 -11233.7215 -2869.9523 -1091.7121 299.2243 -1489.8451 158.4988 -76.2275 -402.8178 -120.0097 -2405.9825 -2460.4935 -724.0398 -9.9760 -228.9832 19.2799 0 -1426.2575532 3.98E-9 1.774E-5 19.621579,-19.0544953,-0.5670837,12.1425941,-27.3968019,-3.2337691 C01 [X(C16H16N2O4S1)] 0.6864242 -1.992894 -0.1261956 @ 0.000001676 -0.000113792 -0.000024772 0.000004390 0.000023108 -0.000027291 -0.000001610 0.000014778 0.000041201 0.000004750 0.000005060 0.000002728 0.000003935 0.000004599 -0.000012705 -0.000004395 -0.000006465 -0.000003189 0.000008101 -0.000020494 -0.000012642 0.000060742 0.000051549 0.000020350 -0.000062616 0.000051888 -0.000002706 -0.000026972 -0.000018894 -0.000007321 0.000025200 -0.000015908 0.000005565 -0.000017674 -0.000007827 -0.000008186 0.000026523 -0.000012162 0.000002660 0.000005156 -0.000000848 0.000004950 0.000001899 0.000010784 -0.000000304 0.000010367 0.000007949 0.000007927 -0.000011068 -0.000001571 0.000004975 0.000002170 0.000002707 -0.000015053 -0.000018399 0.000006535 -0.000006233 -0.000006891 -0.000006306 0.000000015 0.000005699 -0.000006386 0.000009999 -0.000006395 -0.000001937 0.000000045 0.000002893 -0.000005101 -0.000001122 0.000001106 -0.000000446 -0.000000154 -0.000004705 0.000002043 0.000001713 0.000002895 0.000003168 -0.000000468 -0.000001566 -0.000000570 -0.000001656 0.000001757 0.000002208 -0.000000873 0.000001722 -0.000002115 0.000000825 0.000001782 0.000003259 0.000005568 -0.000001515 0.000002427 0.000001897 0.000004264 0.000011917 -0.000003060 -0.000014238 0.000004980 0.000010300 -0.000000474 0.000004521 -0.000001002 0.000003232 0.000006651 0.000001533 0.000000930 0.000001303 -0.000001033 -0.000003505 0.000000087 -0.000000384 0.000001040 -0.000004230 0.000004957 -0.000000206 0.000003529 0.000002947 316.2471999999998 AuxInfo=1/0/N:22,23,16,18,17,19,10,12,11,13,14,15,8,9,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:39SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s4s6s14;s5s7s15;s6;s7;s10;s11;s12;s13;s16;s17;s18;s19;s6;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000223524 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2471999999998 0 1 AuxInfo=1/0/N:22,23,16,18,17,19,10,12,11,13,14,15,8,9,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:39SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s4s6s14;s5s7s15;s6;s7;s10;s11;s12;s13;s16;s17;s18;s19;s6;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2427.inp" -scrdir="/scratch/" chk=000223524-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 000223524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000031 0.083863 0.021145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.269170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.5963511314 270 628 270 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2471999999998 AuxInfo=1/0/N:22,23,16,18,17,19,10,12,11,13,14,15,8,9,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:39SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s4s6s14;s5s7s15;s6;s7;s10;s11;s12;s13;s16;s17;s18;s19;s6;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637469 0.000000 1.637534 2.888600 0.000000 6.898758 7.275457 7.703990 0.000000 6.900756 7.754267 7.351815 11.090250 0.000000 6.969591 7.827749 7.412571 2.329789 10.471487 0.000000 6.964442 7.330986 7.733562 11.504543 2.330679 11.348086 0.000000 1.900024 2.846450 2.839204 5.039750 7.529946 5.102944 7.832267 0.000000 1.899969 2.835787 2.843628 7.716711 5.036412 7.610332 5.104272 3.018280 0.000000 2.849217 3.114487 4.096189 4.247865 8.097225 4.898393 8.145808 1.403915 3.770800 0.000000 2.838581 3.070635 4.080466 8.055400 4.862787 8.238474 4.351009 3.801129 1.402441 4.097342 0.000000 2.839100 4.078975 3.071031 4.869444 7.848409 4.348063 8.525899 1.402579 3.814540 2.474966 4.835008 0.000000 2.850016 4.092470 3.110801 8.347749 4.254736 7.853491 4.891183 3.775332 1.403977 4.754989 2.475054 4.120143 0.000000 4.684900 5.390777 5.375020 2.428839 9.152481 2.463860 9.692737 2.785110 5.515566 2.457695 6.096087 2.458867 6.044153 0.000000 4.684493 5.366060 5.383560 9.549859 2.428041 9.265471 2.462863 5.525681 2.785089 6.050005 2.458504 6.128905 2.457403 7.527725 0.000000 4.159622 4.499286 5.214593 2.845747 8.896302 3.709508 9.098570 2.407980 4.990842 1.410110 5.311843 2.839506 5.810439 1.418903 7.052199 0.000000 4.154693 4.459769 5.208980 8.989670 3.695243 9.048176 2.953249 5.020333 2.409523 5.295904 1.412427 5.908649 2.841173 7.095118 1.419828 6.379714 0.000000 4.154974 5.210452 4.464042 3.702654 8.671833 2.949469 9.437509 2.409273 5.024853 2.840952 5.895831 1.412292 5.308644 1.420140 7.119593 2.454749 6.893129 0.000000 4.160314 5.209696 4.495348 9.242803 2.856474 8.693749 3.700704 4.995744 2.408316 5.810026 2.839860 5.338367 1.410176 7.043592 1.418906 6.790505 2.455220 6.395277 0.000000 6.196526 6.832081 6.851729 1.271166 10.253616 1.385692 10.860633 4.296936 6.962877 3.811669 7.467577 3.869733 7.438637 1.513484 8.794226 2.498565 8.381947 2.583875 8.348563 0.000000 6.195592 6.843145 6.826947 10.708540 1.271342 10.339914 1.385746 6.967062 4.296156 7.436383 3.867895 7.495857 3.811604 8.782239 1.512784 8.346942 2.581618 8.399340 2.499033 9.957075 0.000000 8.429016 9.237468 8.866164 2.851235 11.668665 1.467967 12.587825 6.552857 9.046234 6.252261 9.624343 5.808114 9.269354 3.847311 10.589160 4.971918 10.383218 4.403013 10.049303 2.495947 11.592345 0.000000 8.424445 8.791958 9.151915 12.727181 2.852110 12.518098 1.468121 9.247489 6.553891 9.535350 5.809906 9.892503 6.246459 10.989727 3.846365 10.425799 4.404859 10.750443 4.965087 12.091556 2.495829 13.699954 0.000000 2.953643 2.658031 4.423802 4.920391 8.154722 5.864620 7.888975 2.174475 3.774146 1.094852 3.770825 3.455877 4.975400 3.460164 5.971346 2.194483 5.000594 3.934754 5.949920 4.692479 7.349700 7.160204 9.282622 0.000000 2.932960 2.590381 4.390910 7.828069 5.840697 8.317436 5.048038 3.815738 2.171293 3.804563 1.094947 5.052808 3.455571 6.049513 3.462357 5.057713 2.198021 6.046383 3.934230 7.393849 4.774681 9.681003 6.471841 3.209494 0.000000 2.932595 4.380662 2.579432 5.844807 7.721771 5.050199 8.568209 2.170750 3.851063 3.454214 5.077707 1.094990 3.859127 3.462936 6.114430 3.933013 6.088910 2.198559 5.120491 4.777072 7.459336 6.474562 9.920751 4.338853 5.448520 0.000000 2.954595 4.421541 2.655176 8.358214 4.937910 7.647624 5.848930 3.778129 2.174304 4.975854 3.456229 3.791300 1.094865 5.967598 3.459856 5.950884 3.935229 5.012312 2.194675 7.353148 4.693075 9.064447 7.146999 5.370334 4.341104 3.262306 0.000000 5.037692 5.117342 6.203382 2.484531 9.537188 3.979332 9.583882 3.415814 5.794810 2.188979 5.904715 3.933005 6.702358 2.161012 7.703882 1.094386 6.916754 3.433080 7.597031 2.644424 8.939985 5.020751 10.871202 2.556933 5.510956 5.026194 6.937451 0.000000 5.001298 5.033252 6.176237 9.424724 4.041546 9.664972 2.699569 5.789477 3.400012 5.845174 2.162756 6.774510 3.936739 7.717379 2.194632 6.877431 1.096015 7.676887 3.454886 8.932780 2.832844 10.950091 4.038252 5.399115 2.517415 7.053393 5.030849 7.268594 0.000000 5.000050 6.165161 5.024776 4.052731 9.159338 2.694998 10.137118 3.399194 5.824339 3.935643 6.796352 2.161581 5.900403 2.195528 7.800231 3.454097 7.724990 1.096040 6.949303 2.837172 9.017647 4.037008 11.409293 5.028563 7.036689 2.515939 5.447746 4.342520 8.555951 0.000000 5.037802 6.201646 5.117065 9.889256 2.511255 9.112626 3.966368 5.788151 3.415412 6.688689 3.933686 5.917506 2.188036 7.674218 2.162339 7.579236 3.434602 6.914042 1.094311 8.918630 2.647922 10.425549 5.010648 6.926379 5.028275 5.565732 2.556107 8.421359 4.344912 7.326866 0.000000 6.660163 7.700837 6.956401 3.229747 9.866401 1.020086 10.905994 4.879212 7.200053 4.940941 7.942179 3.930750 7.279267 2.601368 8.774915 3.955294 8.698169 2.596487 8.094162 2.084768 9.820851 2.150362 12.061302 5.975840 8.148581 4.475938 6.990115 4.450478 9.391984 2.100106 8.423301 0.000000 6.651359 6.803785 7.524048 11.396665 3.229756 11.426361 1.020292 7.629415 4.882835 7.862201 3.941673 8.464547 4.925805 9.612993 2.600182 8.892085 2.611142 9.424726 3.937196 10.823645 2.084384 12.696585 2.150767 7.482263 4.478618 8.560403 5.943695 9.333049 2.126781 10.202714 4.422480 11.047900 0.000000 8.932094 9.802944 9.410201 3.570250 11.492326 2.134408 12.497734 7.083905 9.338387 6.791872 9.863398 6.347862 9.473093 4.468428 10.615599 5.541120 10.489143 4.988990 10.117225 3.208154 11.500833 1.105681 13.525535 7.681972 9.986244 6.989081 9.311557 5.569000 11.021655 4.620268 10.427367 2.541106 12.676693 0.000000 8.722889 9.353180 9.289029 2.360008 12.229421 2.083517 12.976872 6.823460 9.417112 6.313137 9.887006 6.258333 9.786105 4.039557 11.029284 4.943854 10.691276 4.872190 10.590458 2.536968 12.061960 1.101356 14.104742 7.117785 9.825230 7.035070 9.657543 4.765722 11.182903 4.690867 11.053400 3.002439 13.017501 1.794407 0.000000 8.934433 9.800149 9.195686 3.641352 12.361266 2.131835 13.378565 7.094316 9.661094 6.931224 10.350149 6.204522 9.815999 4.479840 11.299620 5.707727 11.151076 4.805319 10.652977 3.238879 12.328076 1.105374 14.506924 7.885229 10.436708 6.743619 9.499716 5.844534 11.780337 4.231318 10.976826 2.560927 13.503255 1.800056 1.797701 0.000000 8.720937 9.271298 9.340784 12.817015 2.361498 12.418638 2.083434 9.440617 6.822273 9.808427 6.254252 9.942096 6.313858 11.057075 4.038403 10.624682 4.867326 10.746654 4.945230 12.111754 2.536823 13.562970 1.101346 9.672639 7.028572 9.914152 7.119527 11.116803 4.681201 11.317703 4.771405 11.899611 3.002648 13.326425 14.036945 14.339666 0.000000 8.922306 9.217985 9.562643 13.626009 3.561376 13.434250 2.134763 9.916950 7.088197 10.258109 6.359884 10.589686 6.771124 11.821897 4.464007 11.230243 5.001096 11.531343 5.515068 12.981839 3.202256 14.652687 1.105656 9.961247 6.993623 10.555966 7.636761 11.699999 4.639391 12.195796 5.523973 12.963259 2.542308 14.514803 15.061159 15.438686 1.794006 0.000000 8.932532 9.191720 9.806590 12.801650 3.650883 12.719486 2.131604 9.636024 7.093439 9.771868 6.200365 10.345016 6.934771 11.225676 4.482163 10.593557 4.801547 11.119709 5.713525 12.253611 3.244053 13.846905 1.105315 9.459191 6.736493 10.478074 7.891381 10.935459 4.222494 11.818783 5.856750 12.330354 2.560338 13.635027 14.190125 14.708693 1.798230 1.800032 0.000000 C16H16N2O4S 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 0 316.2471999999998 AuxInfo=1/0/N:22,23,16,18,17,19,10,12,11,13,14,15,8,9,20,21,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:39SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s4s6s14;s5s7s15;s6;s7;s10;s11;s12;s13;s16;s17;s18;s19;s6;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3709063 0.0940211 0.0838495 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= 15225 NPrTT= 77558 LenC2= 11898 LenP2D= 36385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.28D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 239 241 241 241 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1425.50002818831 -1425.42334180993 0.076686378372 -1425.27569656168 0.147645248249 -1425.20637898448 0.069317577201 -1425.20624564828 0.000133336208 -1419.48282139885 5.723424249427 -1425.44319893140 -5.960377532552 -1426.03247696869 -0.589278037288 -1426.20462269236 -0.172145723670 -1426.24205479778 -0.037432105426 -1426.25584695625 -0.013792158470 -1426.25717958619 -0.001332629940 -1426.25747271261 -0.000293126418 -1426.25750799278 -0.000035280173 -1426.25751070573 -0.000002712951 -1426.25751082066 -0.000000114926 -1426.25751093287 -0.000000112205 -1426.25751093741 -0.000000004544 -1426.25751093831 -0.000000000901 -1426.25751093835 -0.000000000040 -1426.25751093842 -0.000000000067 -1426.25751094 21 1.420284459810e+03 -7.163099492996e+03 2.406961171116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.68D+02 1.08D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.70D+02 3.24D+00. 117 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.24D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.41D-03 4.37D-03. 97 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D-07 4.40D-05. 14 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.46D-11 3.49D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 5.57D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 582 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.870 2.737 184.980 -11.583 -10.610 210.477 433.559 4.792 336.934 -19.099 -46.775 565.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3534.700S Sun Dec 3 11:50:41 2017 -88.29744 -18.76519 -18.76508 -18.74478 -18.74362 -14.04521 -14.04438 -10.01723 -10.01632 -9.97013 -9.96977 -9.95116 -9.95045 -9.94810 -9.94776 -9.94741 -9.94711 -9.94574 -9.94509 -9.93845 -9.93823 -9.93762 -9.93711 -7.88949 -5.90936 -5.90740 -5.90657 -0.96957 -0.95825 -0.95732 -0.87946 -0.85751 -0.85667 -0.81981 -0.81835 -0.74200 -0.72854 -0.71502 -0.71416 -0.67526 -0.66009 -0.64120 -0.59631 -0.58572 -0.58450 -0.56744 -0.54845 -0.54288 -0.51922 -0.51468 -0.48573 -0.45522 -0.45506 -0.44857 -0.43495 -0.43416 -0.42201 -0.42084 -0.41400 -0.41290 -0.41050 -0.40854 -0.39348 -0.39058 -0.38724 -0.37354 -0.37156 -0.35827 -0.35752 -0.35298 -0.35223 -0.34337 -0.33965 -0.33500 -0.33362 -0.26931 -0.26480 -0.26268 -0.25956 -0.25408 -0.24209 -0.24139 -0.23661 -0.23054 -0.22931 -0.21809 -0.21726 -0.10786 -0.09374 -0.07744 -0.07473 -0.06918 -0.03136 -0.02212 0.00336 0.00500 0.00838 0.03911 0.04014 0.07197 0.07569 0.08280 0.08842 0.09217 0.09420 0.11200 0.11550 0.12544 0.12804 0.13557 0.13613 0.14272 0.14891 0.15493 0.15820 0.16507 0.16596 0.16866 0.17407 0.18346 0.18579 0.19181 0.20384 0.22047 0.22169 0.22702 0.23449 0.24026 0.24279 0.24567 0.25261 0.25885 0.26217 0.26716 0.27273 0.27792 0.28712 0.29633 0.30608 0.31156 0.31623 0.32085 0.32229 0.32806 0.33615 0.33987 0.34316 0.34948 0.35719 0.36550 0.36974 0.37321 0.37421 0.37833 0.38456 0.39318 0.39653 0.40463 0.41382 0.41588 0.42347 0.43019 0.43798 0.44431 0.45099 0.46262 0.46302 0.46840 0.47851 0.48746 0.49364 0.50507 0.51871 0.53312 0.53923 0.56622 0.57930 0.58329 0.58668 0.59334 0.59581 0.59821 0.60427 0.60566 0.64137 0.64923 0.66764 0.67712 0.69710 0.71411 0.71780 0.73190 0.75268 0.75666 0.76770 0.78929 0.79484 0.79676 0.81173 0.81898 0.82176 0.82440 0.85316 0.86139 0.87072 0.88117 0.88743 0.89125 0.89634 0.91790 0.92817 0.95592 0.97768 0.98259 0.98606 1.00936 1.01620 1.02204 1.02694 1.03537 1.04605 1.05692 1.07202 1.08541 1.08953 1.09653 1.09981 1.15709 1.16432 1.17517 1.17906 1.21852 1.22296 1.32966 1.33473 1.34357 1.36035 1.41925 1.43214 1.45646 1.51874 1.67606 1.67933 5.06182 5.10839 5.17227 7.46345 22.23223 22.26810 22.47091 22.48868 22.53076 22.53233 22.54251 22.54386 22.54967 22.57107 22.62415 22.63379 22.68829 22.69511 22.74166 22.76067 31.45688 31.45940 41.43486 41.44345 41.54725 41.54881 191.72246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O 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 H H 0.868037 -0.530151 -0.531029 -0.277997 -0.277693 -0.392669 -0.391051 -0.059186 -0.059831 -0.240930 -0.257919 -0.262607 -0.241326 0.298286 0.300444 -0.342181 -0.342652 -0.337143 -0.344453 0.182670 0.178338 -0.607558 -0.606980 0.281001 0.284118 0.286314 0.281121 0.288092 0.232478 0.229891 0.286094 0.311483 0.313035 0.230069 0.280111 0.230896 0.279463 0.231307 0.230110 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 N N C C C C C C C C C C C C C C C C 0.868037 -0.530151 -0.531029 -0.277997 -0.277693 -0.081186 -0.078016 -0.059186 -0.059831 0.040071 0.026198 0.023708 0.039795 0.298286 0.300444 -0.054089 -0.110175 -0.107252 -0.058359 0.182670 0.178338 0.133517 0.133900 0.00000 6.65252510e-01 -2.00408927e+00 -6.22141624e-03 3.08870063e+02 2.73662686e+00 1.84980487e+02 -1.15827879e+01 -1.06100282e+01 2.10476914e+02 -6.4544 -3.7192 -2.0544 -0.0021 -0.0020 -0.0011 15.5950 22.7412 27.2736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5273 22.7248 27.2311 51.1206 51.5336 63.5651 86.5591 89.6875 100.2681 103.8369 104.1607 149.0418 153.7760 172.2354 186.3827 199.0966 207.3240 255.4659 281.9198 291.4397 308.5953 324.8024 360.8993 367.6304 386.3994 406.1709 407.3946 425.9938 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