Gaussian 09 GINC-KIMIK2074 CBGUSER 000155091 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 399.2078609999998 0 1 AuxInfo=1/0/N:27,23,25,24,26,17,19,18,20,16,13,21,22,14,15,11,12,7,9,8,10,6,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19,20,21)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,26.4,27.1/rA:42S1P4OOOOO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;;s7s9;s8s10;s3;s4;s5;s6s13;s14;s15;s14;s15;s11;s12;s17s21;s18s22;s19s21;s20s22;s6;s13;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5967.inp" -scrdir="/scratch/" chk=000155091.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155091 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 32 31 16 16 16 16 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 4 5 6 6 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 2 3 4 5 13 14 15 16 27 11 12 11 12 21 22 16 28 29 17 19 18 20 30 31 23 32 24 33 25 34 26 35 23 25 24 26 36 37 38 39 40 41 42 1.9524 1.6286 1.6276 1.6212 1.4175 1.361 1.3683 1.4225 1.4207 1.2547 1.2547 1.2547 1.2548 1.4202 1.4201 1.5166 1.0937 1.0945 1.3949 1.3949 1.395 1.3948 1.0962 1.0954 1.3948 1.0845 1.3948 1.0839 1.3948 1.0866 1.3948 1.0866 1.3949 1.3949 1.3949 1.3949 1.0871 1.0871 1.087 1.0869 1.0943 1.0943 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 1 1 1 3 3 4 2 2 2 16 7 7 9 8 8 10 3 3 3 16 16 28 4 4 17 5 5 18 6 6 6 13 13 30 14 14 23 15 15 24 14 14 25 15 15 26 11 11 23 12 12 24 17 17 21 18 18 22 19 19 21 20 20 22 6 6 6 40 40 41 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 3 4 5 4 5 5 13 14 15 27 9 21 21 10 22 22 16 28 29 28 29 29 17 19 19 18 20 20 13 30 31 30 31 31 23 32 32 24 33 33 25 34 34 26 35 35 23 25 25 24 26 26 21 36 36 22 37 37 21 38 38 22 39 39 40 41 42 41 42 42 116.5426 116.04 117.6228 100.8087 101.5965 101.5585 119.8704 126.7964 126.5401 111.4965 122.0417 118.9752 118.9831 122.0374 118.9803 118.9824 109.044 109.7262 108.659 110.1414 110.0092 109.2385 119.9928 120.001 120.0063 119.9945 120.0068 119.9987 109.0471 108.8932 109.8318 109.6998 109.9609 109.3896 119.9937 121.9374 118.0625 119.9951 122.1153 117.8876 119.9964 120.2827 119.7209 120.004 120.2592 119.7367 119.991 120.0125 119.9966 119.9857 120.0195 119.9948 120.0055 117.9909 122.0033 120.0062 117.9891 122.0046 120.0015 117.9749 122.0235 120.0012 117.977 122.0218 110.5361 110.5387 108.3469 110.1682 108.5807 108.6051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 27 27 27 16 16 16 7 7 9 9 8 8 10 10 3 3 3 28 28 28 29 29 29 4 4 19 19 4 4 17 17 5 5 20 20 5 5 18 18 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 11 11 25 25 11 11 23 23 12 12 26 26 12 12 24 24 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 3 3 4 4 4 5 5 5 13 13 13 14 14 15 15 16 16 16 27 27 27 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 13 13 13 14 14 14 15 15 15 16 28 29 17 19 18 20 13 30 31 40 41 42 23 25 23 25 24 26 24 26 6 30 31 6 30 31 6 30 31 23 32 23 32 25 34 25 34 24 33 24 33 26 35 26 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 17 36 17 36 19 38 19 38 18 37 18 37 20 39 20 39 66.5125 -59.9964 -164.3211 48.8038 175.6461 -79.9988 52.2091 -76.271 179.9977 179.9982 -59.2875 60.0889 30.0004 -149.964 30.0029 -149.9551 179.0325 59.3573 -60.4079 -61.3811 60.8619 179.7561 -0.0044 179.9925 179.9819 -0.0212 -0.0057 -179.9972 179.9792 -0.0123 -60.8747 58.2999 178.645 178.6658 -62.1597 58.1854 58.197 177.3715 -62.2833 -179.9593 0.9778 0.0051 -179.0578 179.9547 -0.0054 -0.0097 -179.9698 -179.9611 0.5587 -0.0031 -179.4833 179.9571 0.0114 -0.0009 -179.9466 -0.0051 -179.8006 179.0937 -0.7018 0.0052 -179.8962 179.5071 -0.3943 0.0142 -179.9885 179.9746 -0.0281 0.0028 -179.9896 179.9487 -0.0436 -179.9934 -0.2063 0.0097 179.7967 179.9888 -0.0083 -0.0142 179.9886 -179.9949 -0.0976 -0.0033 179.894 179.9909 -0.0171 -0.0007 179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102085 LenC2= 15249 LenP2D= 45084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.80D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00320 0.00460 0.01163 0.01409 0.01424 0.01426 0.01857 0.01940 0.01940 0.02137 0.02154 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02165 0.02178 0.02195 0.02710 0.03046 0.05434 0.05597 0.05636 0.06120 0.09729 0.10006 0.10087 0.10623 0.11181 0.11272 0.11975 0.12567 0.13121 0.13695 0.14858 0.15715 0.15928 0.15996 0.15998 0.16000 0.16000 0.16003 0.16009 0.16024 0.16167 0.16491 0.17800 0.20292 0.20875 0.21816 0.21997 0.22020 0.22073 0.22861 0.22982 0.23104 0.23981 0.24217 0.24816 0.24975 0.24994 0.25000 0.25000 0.25002 0.25012 0.25238 0.26317 0.26881 0.31559 0.32655 0.34114 0.34173 0.34256 0.34323 0.34346 0.34476 0.34531 0.35152 0.35161 0.35168 0.35184 0.35212 0.35247 0.35493 0.35635 0.36087 0.41851 0.42353 0.42358 0.42426 0.42471 0.42500 0.42713 0.42775 0.43634 0.45882 0.46446 0.46456 0.46479 0.46484 0.46524 0.46550 0.46612 0.46841 0.48022 0.51668 0.53604 0.79809 0.81511 0.81524 0.81581 RFO step: Lambda=-1.92706535D-08. 1 2 3 0.00178710 0.00000152 0.00000000 0.00000049 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.86588 3.23718 3.29402 3.30128 2.83268 2.66567 2.67078 2.75530 2.76425 2.44163 2.44163 2.44163 2.44097 2.79726 2.79832 2.86988 2.09062 2.08643 2.67477 2.67358 2.67446 2.67263 2.10197 2.10630 2.65794 2.06668 2.65746 2.06683 2.65474 2.06581 2.65590 2.06596 2.66843 2.67155 2.66894 2.67104 2.06521 2.06523 2.06503 2.06512 2.09817 2.09976 2.07975 2.07345 2.07899 2.07335 1.72856 1.74557 1.68819 2.06401 2.18066 2.15979 1.96261 2.16550 2.05908 2.05861 2.16596 2.05859 2.05863 1.86386 1.89397 1.90524 1.94792 1.92212 1.92898 2.15245 2.00872 2.12143 2.14351 2.01613 2.12271 1.88288 1.94509 1.93022 1.91832 1.89828 1.88870 2.07836 2.10725 2.09755 2.07810 2.10043 2.10442 2.08385 2.07853 2.12079 2.08296 2.08094 2.11927 2.07720 2.07798 2.12801 2.07676 2.07765 2.12878 2.07960 2.11947 2.08411 2.07899 2.12066 2.08351 2.07508 2.12166 2.08642 2.07474 2.12203 2.08638 1.94391 1.94913 1.85077 1.90166 1.90860 1.90884 0.83137 -1.44665 3.11667 0.77839 3.05282 -1.46224 0.92313 -1.36223 -3.11551 -3.11615 -1.01399 1.08941 0.45242 -2.72535 0.58824 -2.59636 3.03623 0.92886 -1.17289 -1.06954 1.06105 3.13892 0.00249 -3.13793 -3.13920 0.00356 -0.00451 3.14039 3.13692 -0.00137 -1.38871 0.73534 2.80015 2.82722 -1.33191 0.73290 0.67792 2.80197 -1.41641 3.10837 -0.02599 0.00522 -3.12914 -3.10429 0.03106 0.00184 3.13719 3.10598 -0.01197 0.00997 -3.10798 -3.09975 0.03574 -0.00061 3.13489 -0.00610 3.13899 3.12831 -0.00979 -0.00894 3.13983 3.10896 -0.02545 -0.00778 3.13937 3.14021 0.00418 -0.00947 3.14022 3.13836 0.00486 -3.14030 -0.00213 0.00009 3.13826 -3.13584 0.00031 0.00695 -3.14008 -3.13938 -0.00481 -0.00120 3.13337 -3.13447 -0.00080 0.01054 -3.13898 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -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 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0.00007 0.00006 0.00015 0.00008 0.00003 -0.00004 -0.00008 -0.00009 -0.00010 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 3.86571 3.23720 3.29403 3.30131 2.83296 2.66555 2.67076 2.75538 2.76419 2.44167 2.44166 2.44167 2.44100 2.79718 2.79826 2.86981 2.09061 2.08640 2.67479 2.67360 2.67446 2.67264 2.10194 2.10631 2.65793 2.06667 2.65745 2.06683 2.65472 2.06581 2.65589 2.06596 2.66844 2.67156 2.66894 2.67105 2.06521 2.06522 2.06502 2.06512 2.09818 2.09976 2.07975 2.07353 2.07894 2.07347 1.72852 1.74549 1.68813 2.06393 2.18086 2.15979 1.96260 2.16545 2.05911 2.05863 2.16595 2.05860 2.05863 1.86384 1.89392 1.90506 1.94796 1.92220 1.92910 2.15257 2.00865 2.12138 2.14350 2.01614 2.12272 1.88287 1.94505 1.93017 1.91839 1.89827 1.88875 2.07839 2.10724 2.09753 2.07810 2.10042 2.10442 2.08387 2.07849 2.12080 2.08295 2.08092 2.11930 2.07722 2.07799 2.12798 2.07675 2.07764 2.12879 2.07961 2.11948 2.08408 2.07898 2.12069 2.08349 2.07510 2.12168 2.08639 2.07474 2.12207 2.08635 1.94394 1.94916 1.85079 1.90163 1.90856 1.90882 0.83045 -1.44752 3.11588 0.77969 3.05414 -1.46102 0.92265 -1.36281 -3.11602 -3.11451 -1.01234 1.09107 0.45031 -2.72734 0.58809 -2.59651 3.03618 0.92874 -1.17300 -1.06921 1.06137 3.13925 0.00259 -3.13784 -3.13912 0.00363 -0.00449 3.14042 3.13695 -0.00133 -1.38846 0.73558 2.80048 2.82752 -1.33162 0.73328 0.67799 2.80202 -1.41625 3.10845 -0.02596 0.00518 -3.12923 -3.10438 0.03096 0.00186 3.13720 3.10600 -0.01196 0.00998 -3.10797 -3.09977 0.03573 -0.00062 3.13488 -0.00608 3.13900 3.12837 -0.00973 -0.00894 3.13983 3.10896 -0.02545 -0.00777 3.13936 3.14023 0.00418 -0.00946 3.14022 3.13836 0.00486 -3.14029 -0.00211 0.00011 3.13829 -3.13588 0.00030 0.00691 -3.14010 -3.13938 -0.00481 -0.00120 3.13337 -3.13447 -0.00080 0.01054 -3.13898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.006422 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.407452e-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 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 2 3 4 5 13 14 15 16 27 11 12 11 12 21 22 16 28 29 17 19 18 20 30 31 23 32 24 33 25 34 26 35 23 25 24 26 36 37 38 39 40 41 42 2.0457 1.713 1.7431 1.747 1.499 1.4106 1.4133 1.458 1.4628 1.2921 1.2921 1.2921 1.2917 1.4802 1.4808 1.5187 1.1063 1.1041 1.4154 1.4148 1.4153 1.4143 1.1123 1.1146 1.4065 1.0936 1.4063 1.0937 1.4048 1.0932 1.4054 1.0933 1.4121 1.4137 1.4123 1.4135 1.0929 1.0929 1.0928 1.0928 1.1103 1.1111 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 1 1 1 3 3 4 2 2 2 16 7 7 9 8 8 10 3 3 3 16 16 28 4 4 17 5 5 18 6 6 6 13 13 30 14 14 23 15 15 24 14 14 25 15 15 26 11 11 23 12 12 24 17 17 21 18 18 22 19 19 21 20 20 22 6 6 6 40 40 41 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 3 4 5 4 5 5 13 14 15 27 9 21 21 10 22 22 16 28 29 28 29 29 17 19 19 18 20 20 13 30 31 30 31 31 23 32 32 24 33 33 25 34 34 26 35 35 23 25 25 24 26 26 21 36 36 22 37 37 21 38 38 22 39 39 40 41 42 41 42 42 118.8001 119.1175 118.7945 99.0392 100.0138 96.726 118.2593 124.9428 123.7467 112.4491 124.074 117.9764 117.9496 124.1006 117.9487 117.9507 106.7911 108.5165 109.1622 111.6078 110.1291 110.5223 123.3263 115.0914 121.549 122.8142 115.516 121.6226 107.8811 111.4453 110.5937 109.9114 108.7636 108.2147 119.0814 120.7365 120.1808 119.0662 120.3457 120.5741 119.3957 119.0907 121.5126 119.3449 119.2289 121.4252 119.015 119.0593 121.9257 118.9894 119.0404 121.9699 119.1524 121.4364 119.4109 119.1176 121.5048 119.3763 118.8936 121.5624 119.5433 118.8741 121.5836 119.5408 111.3779 111.6769 106.0412 108.9571 109.3546 109.3685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 27 27 27 16 16 16 7 7 9 9 8 8 10 10 3 3 3 28 28 28 29 29 29 4 4 19 19 4 4 17 17 5 5 20 20 5 5 18 18 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35 11 11 25 25 11 11 23 23 12 12 26 26 12 12 24 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 3 3 3 4 4 4 5 5 5 13 13 13 14 14 15 15 16 16 16 27 27 27 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 13 13 13 14 14 14 15 15 15 16 28 29 17 19 18 20 13 30 31 40 41 42 23 25 23 25 24 26 24 26 6 30 31 6 30 31 6 30 31 23 32 23 32 25 34 25 34 24 33 24 33 26 35 26 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 17 36 17 36 19 38 19 38 18 37 18 37 20 39 20 47.6342 -82.8871 178.5718 44.5986 174.9136 -83.7801 52.8913 -78.0499 -178.5053 -178.5424 -58.0975 62.4186 25.9216 -156.1509 33.7036 -148.7606 173.9634 53.2195 -67.2016 -61.28 60.7935 179.8469 0.1429 -179.7903 -179.8627 0.2041 -0.2584 179.9311 179.732 -0.0785 -79.5673 42.1317 160.4368 161.9879 -76.313 41.992 38.8418 160.5409 -81.154 178.0967 -1.4892 0.2992 -179.2867 -177.8626 1.7797 0.1054 179.7477 177.9597 -0.686 0.5715 -178.0742 -177.6029 2.0479 -0.035 179.6158 -0.3495 179.8508 179.2389 -0.5609 -0.5121 179.8993 178.1304 -1.4583 -0.4459 179.8727 179.9207 0.2393 -0.5425 179.9212 179.8147 0.2784 -179.9261 -0.1222 0.0051 179.809 -179.6705 0.0175 0.3984 -179.9136 -179.8732 -0.2757 -0.0685 179.529 -179.5917 -0.0458 0.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.2078609999998 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AuxInfo=1/0/N:27,23,25,24,26,17,19,18,20,16,13,21,22,14,15,11,12,7,9,8,10,6,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19,20,21)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,26.4,27.1/rA:42S1P4OOOOO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;;s7s9;s8s10;s3;s4;s5;s6s13;s14;s15;s14;s15;s11;s12;s17s21;s18s22;s19s21;s20s22;s6;s13;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.045736 0.000000 3.239769 1.713042 0.000000 3.270158 1.743123 2.628929 0.000000 3.267982 1.746961 2.650874 2.608383 0.000000 5.959143 4.573942 3.003465 4.642817 5.386124 0.000000 7.453530 7.400164 8.901350 6.396482 7.490774 10.920376 0.000000 7.584454 7.381101 7.378493 8.879446 6.396397 9.423784 12.951339 0.000000 8.050908 7.738371 8.971329 6.360738 8.104177 10.429307 2.282419 14.127402 0.000000 8.036979 7.707832 8.068358 8.965092 6.365092 10.372181 12.087732 2.282387 13.469751 0.000000 7.123183 6.887929 8.258109 5.669967 7.143242 10.025867 1.292055 12.992399 1.292057 12.287314 0.000000 7.179239 6.863833 7.073606 8.244219 5.672460 9.319902 11.943249 1.292054 13.187224 1.291704 12.034182 0.000000 3.658352 2.759170 1.498988 3.378699 4.083903 2.406663 9.563747 8.407741 9.398783 9.332156 8.815582 8.259495 0.000000 3.763776 2.800889 4.006205 1.410612 3.392060 5.958015 4.999999 9.703841 5.000870 9.531920 4.262622 8.949350 4.677432 0.000000 3.798079 2.791509 3.378542 3.991523 1.413317 6.081322 8.486345 4.998785 9.324137 5.000013 8.287073 4.261911 4.795456 4.751638 0.000000 5.066249 4.041346 2.422522 4.604893 5.026004 1.458043 10.931199 8.572934 10.665876 9.703783 10.139934 8.573428 1.518676 5.965092 5.541738 0.000000 3.761878 3.248901 4.784053 2.487403 3.433641 7.125543 4.178917 9.384736 4.807477 8.973673 3.780219 8.526923 5.629328 1.415427 4.585545 6.974757 0.000000 3.968236 3.252273 3.309816 4.754489 2.483612 5.822092 9.712021 4.178258 10.487337 4.807240 9.476198 3.780213 4.528029 5.724880 1.415261 5.047933 5.709298 0.000000 4.915313 4.010760 4.922695 2.384135 4.704836 6.278737 4.804627 11.069555 4.178279 10.897247 3.778139 10.321705 5.319250 1.414796 6.096683 6.514516 2.469949 7.038361 0.000000 4.824797 3.983431 4.741992 4.922498 2.391603 7.368097 8.412364 4.804819 9.498599 4.178777 8.389409 3.778726 6.183792 5.398214 1.414297 6.919704 4.934006 2.470256 6.737555 0.000000 5.825091 5.438543 6.780170 4.190063 5.760638 8.591603 2.378010 11.780280 2.377679 11.224503 1.480247 10.873480 7.362674 2.782377 6.967949 8.680525 2.430487 8.116821 2.427224 7.207267 0.000000 5.877159 5.416392 5.701033 6.765406 4.191933 8.087716 10.676514 2.378158 11.813975 2.377890 10.688697 1.480808 6.956663 7.482745 2.781105 7.383858 7.115929 2.430065 8.849742 2.427272 9.481862 0.000000 4.912602 4.641325 6.165336 3.749188 4.771159 8.374669 2.772857 10.519553 3.650110 9.916450 2.492539 9.593217 6.929633 2.432496 5.846227 8.290908 1.406523 7.024948 2.839435 5.991918 1.412074 8.234930 0.000000 5.088589 4.633295 4.650871 6.139409 3.747582 6.950749 10.746759 2.772456 11.685783 3.650242 10.620757 2.492927 5.775806 7.046861 2.431944 6.127914 6.895246 1.406270 8.386658 2.840136 9.314610 1.412340 8.143970 0.000000 5.847126 5.204404 6.273777 3.682223 5.753155 7.666335 3.652255 12.045656 2.774104 11.684102 2.494518 11.217322 6.681603 2.434404 7.092672 7.908025 2.844987 8.141469 1.404830 7.545030 1.413725 9.770895 2.470610 9.439376 0.000000 5.787749 5.175294 5.758797 6.271237 3.688402 8.286194 9.592112 3.652040 10.809424 2.773991 9.666381 2.494534 7.148754 6.785822 2.433869 7.741836 6.271659 2.845177 8.136758 1.405441 8.536236 1.413455 7.275229 2.471136 8.931452 0.000000 7.294999 5.887105 4.241483 6.004952 6.485240 1.462779 12.269044 9.817884 11.732834 10.889347 11.362662 9.823922 3.737354 7.322204 7.011930 2.427856 8.478001 6.617453 7.612258 8.241507 9.938165 8.714236 9.731176 7.575257 8.985488 9.024748 0.000000 3.190919 2.964311 2.127013 3.900277 4.421276 3.366411 9.741199 8.256853 9.709968 9.302596 9.071784 8.191268 1.106307 5.071963 4.974795 2.183507 5.856159 4.555398 5.798730 6.370045 7.651148 6.948113 7.131965 5.714281 7.087418 7.246435 4.584063 0.000000 3.929984 3.008190 2.133655 3.053050 4.463624 2.502902 9.054726 9.383110 8.670161 10.166229 8.203599 9.150001 1.104092 4.223588 5.414676 2.163207 5.349202 5.376191 4.607252 6.742218 6.782788 7.791542 6.544938 6.692406 5.955748 7.832593 3.941569 1.816413 0.000000 5.229031 4.184681 2.521603 5.029307 4.863787 2.132846 11.384255 7.644093 11.294449 8.884408 10.677211 7.724357 2.166614 6.429098 5.107708 1.112313 7.299102 4.410301 7.146134 6.456093 9.200519 6.624525 8.669958 5.336838 8.541436 7.119834 2.663806 2.637261 3.065880 0.000000 5.563388 4.866476 3.371153 5.447609 6.002575 2.124027 11.638231 9.208976 11.304028 10.498971 10.824953 9.321495 2.153534 6.747159 6.478228 1.114608 7.769044 5.875079 7.214695 7.877277 9.390422 8.195813 9.049906 6.876819 8.579844 8.649753 2.761322 2.403658 2.635671 1.804067 0.000000 3.283173 2.910750 4.559747 2.759848 2.800424 7.202832 4.839233 8.388547 5.778185 7.950951 4.662785 7.517073 5.563988 2.186729 3.743073 6.893500 1.093639 4.886861 3.460211 4.006743 3.426053 6.134063 2.172782 5.983125 3.938549 5.293116 8.521392 5.695986 5.498442 7.064796 7.712697 0.000000 3.649894 2.933726 2.574620 4.510966 2.744615 4.960973 9.971749 4.844303 10.557839 5.781018 9.621389 4.666826 3.600966 5.643522 2.182481 4.051720 5.851306 1.093718 6.874039 3.457464 8.208032 3.428306 7.225242 2.176808 8.075770 3.938479 5.773996 3.584404 4.541592 3.410937 4.820197 5.154191 0.000000 5.307158 4.241113 4.781806 2.565033 5.084583 5.615636 5.787152 11.428396 4.859771 11.410003 4.675684 10.756558 4.964876 2.168090 6.494964 6.016366 3.448388 7.306628 1.093181 7.273810 3.432135 9.275812 3.932142 8.692696 2.184949 8.665155 6.904587 5.560045 4.115475 6.752597 6.665500 4.347009 7.009004 0.000000 5.128128 4.211000 5.176040 4.796103 2.577363 7.772418 7.587270 5.786767 8.732262 4.859167 7.615481 4.675445 6.633205 5.019701 2.169208 7.464612 4.409977 3.449511 6.298022 1.093258 6.518316 3.431699 5.312473 3.932962 6.957685 2.184652 8.705578 6.893335 7.038392 7.119766 8.458252 3.542909 4.344146 6.928166 0.000000 5.358349 5.312200 6.924754 4.663021 5.255372 9.305541 2.426139 10.542124 3.971341 9.769723 2.688620 9.561134 7.761506 3.435971 6.142530 9.140719 2.185418 7.352940 3.931873 6.079044 2.168857 8.285423 1.092863 8.346028 3.449772 7.253341 10.655242 7.883819 7.463703 9.444800 9.904368 2.526363 7.674374 5.024775 5.334409 0.000000 5.612372 5.311233 5.091581 6.893714 4.660328 7.125765 11.718296 2.424756 12.615375 3.970469 11.567502 2.688080 6.016917 7.887261 3.435921 6.189337 7.813650 2.185911 9.201745 3.932553 10.238837 2.168728 9.089629 1.092871 10.306821 3.449840 7.622040 5.858710 7.022205 5.297474 6.811707 6.921865 2.533826 9.437927 5.025570 9.315325 0.000000 6.806839 6.158822 7.092259 4.567444 6.763196 8.163129 3.976145 13.096986 2.430878 12.744533 2.693481 12.275816 7.368475 3.437644 8.124873 8.523200 3.937357 9.151860 2.185122 8.592629 2.171691 10.823782 3.450362 10.468916 1.092765 9.984702 9.435268 7.811275 6.539387 9.235605 9.139279 5.030936 9.039170 2.548205 7.991870 4.334444 11.321292 0.000000 6.692607 6.124401 6.792645 7.096915 4.575412 9.298854 9.800914 3.975742 11.158032 2.430486 9.989112 2.693128 8.204114 7.472546 3.437374 8.807037 6.827137 3.937584 8.797115 2.185937 8.967040 2.171462 7.686025 3.450793 9.477053 1.092814 10.015747 8.314212 8.850672 8.186630 9.729911 5.850322 5.030923 9.391486 2.547807 7.538077 4.334197 10.523664 0.000000 7.418916 5.966412 4.288876 6.290673 6.317066 2.134605 12.614926 9.025887 12.243202 10.145901 11.783600 9.082922 4.069056 7.654055 6.641596 2.724516 8.697821 6.136971 8.102584 7.812464 10.336957 8.064569 10.002675 6.950125 9.487694 8.461693 1.110302 4.863360 4.509905 2.484738 3.194208 8.617418 5.352244 7.497577 8.355427 10.865175 6.935215 10.020918 9.433051 0.000000 7.772697 6.580417 4.923161 6.776815 7.336269 2.138945 13.031158 10.378380 12.444068 11.613261 12.105521 10.492780 4.139038 8.085797 7.824669 2.725610 9.257069 7.308155 8.336941 9.105749 10.688021 9.433872 10.506001 8.216533 9.704171 9.846396 1.111143 4.807184 4.338645 3.027368 2.592486 9.305059 6.380977 7.590870 9.622961 11.437884 8.148825 10.117608 10.865282 1.808030 0.000000 7.956614 6.402139 4.860298 6.244258 6.913871 2.059286 12.307832 10.570045 11.622782 11.494574 11.343836 10.493992 4.463826 7.475084 7.548075 3.344350 8.695257 7.313374 7.606951 8.701173 9.963429 9.355769 9.876229 8.306694 8.930788 9.546537 1.100558 5.408336 4.460859 3.665047 3.723780 8.839459 6.554470 6.820149 9.059294 10.837739 8.438594 9.286608 10.490756 1.803869 1.804712 0.000000 0.1709027 0.0801510 0.0590468 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= 287 288 288 288 288 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102085 LenC2= 14941 LenP2D= 43883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 286 286 287 287 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2028.49731775043 -2028.64480524834 -0.147487497909 -2017.13888572528 11.505919523061 -2028.69028672046 -11.551400995176 -2026.97907135611 1.711215364346 -2029.20269325191 -2.223621895799 -2029.22181989386 -0.019126641947 -2029.22936721840 -0.007547324541 -2029.23605443966 -0.006687221266 -2029.23760929143 -0.001554851762 -2029.23769810069 -0.000088809265 -2029.23770436987 -0.000006269177 -2029.23765469365 0.000049676222 -2029.23764704967 0.000007643975 -2029.23764950409 -0.000002454414 -2029.23766197580 -0.000012471719 -2029.23766312155 -0.000001145749 -2029.23766314586 -0.000000024304 -2029.23766314618 -0.000000000323 -2029.23766314713 -0.000000000946 -2029.23766314720 -0.000000000070 -2029.23766314727 -0.000000000075 -2029.23766315 22 2.023859844266e+03 -1.031583784562e+04 3.492145499511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 402653184 MDV= 402448003 LenX= 402448003 LenY= 402347706 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. -2.18430660e-01 3.11028160e+00 -1.21732823e-02 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 16 15 8 8 8 8 8 8 8 8 7 7 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 0.002143035 -0.014734000 0.042623782 -0.005249211 0.002454690 0.036817879 -0.032654707 0.005642012 -0.021486038 0.022976220 0.032441801 -0.027879701 0.002902169 -0.027754419 -0.044886749 0.017501340 -0.015316511 -0.016522373 -0.012721034 -0.050379129 0.002655875 -0.032748714 0.029878794 0.027391309 0.043196312 0.029240519 -0.003005407 -0.000484351 -0.045956035 -0.024449163 0.001917351 -0.001424487 0.000086746 -0.002217969 -0.001351694 0.000135095 0.009518513 0.031842147 0.004953230 0.012986075 -0.013983364 0.000335135 -0.016045615 -0.002856666 0.004305743 -0.000282819 -0.010320162 0.005305649 0.001089446 -0.014532003 0.000129007 -0.011591466 0.004895585 0.007284213 0.003365946 0.011531235 -0.000830060 0.008349355 -0.006756141 -0.006589303 -0.018411079 0.012358434 0.000597550 0.019920673 0.009971355 -0.001375985 -0.011734111 -0.010903021 0.000445372 -0.002099561 0.013315477 0.007441529 0.005969324 0.015197511 -0.001955569 0.008139167 -0.010316065 -0.009627812 -0.005960051 0.006482714 -0.009714258 0.001049384 0.001478636 0.010367361 0.006711889 0.003397794 -0.002542745 -0.009389322 -0.000885398 0.008700090 0.004558938 0.008328161 0.009381507 -0.006351441 -0.000310007 0.000190085 0.003885117 0.006202468 0.000949438 -0.001403583 0.005004297 -0.000022762 0.004593537 -0.000996760 -0.002244156 0.005147000 -0.004406459 0.000106853 -0.006185240 -0.002404820 0.000962065 0.005794654 -0.003044604 -0.000040318 -0.005474355 -0.003537400 0.000124119 -0.011558389 0.001698212 0.003583119 -0.000267178 0.012187479 0.003451852 0.001114753 -0.001380176 -0.005152205 0.050379129 0.014864558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2029.28681346501 -2029.28682870166 -0.000015236654 -2029.28682800835 0.000000693317 -2029.28682883613 -0.000000827780 -2029.28682885498 -0.000000018852 -2029.28682888388 -0.000000028898 -2029.28682889568 -0.000000011806 -2029.28682889586 -0.000000000181 -2029.28682889581 0.000000000052 -2029.28682890 9 2.021426463359e+03 -1.014085151544e+04 3.406630259334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 402653184 MDV= 402448003 LenX= 402448003 LenY= 402347706 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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-0.050892 -0.044041 -0.001986 0.032267 0.041214 0.043559 0.053463 0.062955 0.065949 0.067463 0.071684 0.080891 0.092052 0.097098 0.106680 0.109947 0.116855 0.119456 0.127363 0.129300 0.133724 0.136737 0.140185 0.142983 0.147311 0.152356 0.161233 0.170609 0.174814 0.176212 0.178322 0.182715 0.194228 0.198602 0.200543 0.209109 0.223622 0.229055 0.236622 0.237944 0.240345 0.247077 0.270436 0.276092 0.281004 0.285322 0.293226 0.296660 0.299188 0.300066 0.303319 0.306006 0.306908 0.308839 0.312883 0.313992 0.318860 0.321690 0.327654 0.338423 0.344433 0.346327 0.355689 0.359201 0.363628 0.366506 0.369629 0.370756 0.374200 0.377309 0.386453 0.388831 0.399607 0.401244 0.423099 0.427862 0.429631 0.441334 0.442314 0.460158 0.462240 0.471077 0.472888 0.505928 0.512380 0.514939 0.526972 0.527736 0.530918 0.542603 0.549363 0.569449 0.571975 0.575735 0.580844 0.590144 0.591790 0.595190 0.609813 0.617661 0.623508 0.625501 0.645641 0.662506 0.664695 0.666717 0.671262 0.681557 0.685735 0.699266 0.722753 0.726986 0.751638 0.756580 0.777592 0.789640 0.797602 0.806498 0.819932 0.832015 0.835967 0.855066 0.859904 0.866065 0.869152 0.874326 0.881740 0.888506 0.897070 0.911438 0.924161 0.924338 0.943210 0.958116 0.976250 0.983882 0.996885 1.008068 1.012215 1.041902 1.046118 1.054260 1.072849 1.087036 1.096917 1.107362 1.140629 1.168847 1.173826 1.216338 1.222297 1.229420 1.257216 1.301927 1.318276 1.350340 1.365882 1.430735 1.432106 1.530137 1.532403 1.579281 1.632485 1.691552 1.735505 1.737163 1.777167 4.550039 4.704204 4.743373 5.092711 5.112615 5.171203 6.251528 7.254784 22.209785 22.210797 22.438860 22.479906 22.486029 22.503898 22.529662 22.532013 22.563195 22.576784 22.578837 22.660456 22.665881 22.726084 22.730410 31.334692 31.337502 41.421166 41.437391 41.442167 41.472856 41.497173 41.531940 41.547313 41.550042 166.622982 191.443339 121.096225 106.133229 29.115823 29.115744 29.117130 29.116769 29.116926 29.116737 29.116980 29.118415 22.046859 22.046864 15.957502 15.957527 15.958607 15.954743 15.954733 15.958704 15.954373 15.954656 15.954392 15.954657 15.954151 15.954437 15.958916 15.954270 15.954415 18.392975 15.611087 17.448199 17.469761 17.470051 14.676208 14.677917 14.676462 2.495451 2.495078 2.510798 2.659423 2.625122 2.817283 2.817186 2.521901 1.616417 1.624042 1.962574 1.943967 1.908480 1.649022 1.641071 2.046784 2.143069 2.140483 1.739074 1.867891 1.539990 1.807893 1.707512 1.999424 1.528483 1.516935 1.763657 2.329332 2.375219 1.683580 1.547125 1.690496 1.697223 1.597015 2.134476 2.139727 1.329831 1.823368 1.653883 1.782710 1.360497 1.271918 1.213645 1.585324 1.506558 1.636942 1.549654 1.613749 1.347423 1.619685 1.654447 1.682148 1.541952 1.651799 1.791386 1.915676 2.146597 2.149545 2.104535 1.749486 1.747105 1.894291 1.906643 1.725429 2.367968 2.348272 1.732637 1.816172 1.824401 2.585068 2.587583 2.195255 2.486765 2.479485 3.335574 1.607900 1.450079 2.161315 2.265797 2.205919 2.284923 2.694858 1.728619 2.211439 2.205525 2.494615 1.930413 1.630886 1.904343 2.113460 2.259218 1.913964 1.667265 1.663198 1.851435 1.727489 1.466569 1.450508 1.412200 1.542321 1.672599 1.478683 1.946558 2.385042 2.496318 1.198918 1.809151 1.601165 1.340256 1.532849 1.369558 1.731986 2.170573 2.125177 1.871276 1.515122 1.175762 1.378701 1.827614 1.981277 2.258885 1.489768 1.498312 1.619779 1.863389 1.950606 1.508053 1.610907 1.514482 1.579148 1.677730 1.525240 1.501234 1.487704 1.949235 1.910500 1.757372 1.554852 1.684440 1.588196 1.754185 1.767929 1.921348 2.198488 2.056948 1.681205 2.108479 1.988880 1.857707 2.371504 2.414302 2.203292 2.078046 2.236972 2.003390 2.027089 1.909065 1.808114 1.918235 2.526515 2.233609 2.212621 2.181419 2.196145 2.099637 2.393330 2.543253 2.540654 2.330279 2.484531 3.006297 3.253321 2.715682 2.638679 2.472227 2.169130 2.612269 2.359254 2.241412 2.438034 2.439025 2.678654 2.583778 2.608049 2.617911 2.629814 2.330263 2.346814 2.550094 2.383206 2.337367 2.664439 2.652012 2.769325 2.556013 2.668687 2.301397 2.448591 2.627035 2.657914 2.396207 2.817305 2.710819 2.795623 2.798784 2.756622 2.706807 2.852651 2.857939 2.846831 2.840736 2.901846 2.680925 2.928417 2.960457 2.612269 2.992358 3.026623 2.886607 2.959560 2.909918 2.918585 2.868438 2.788146 3.021221 2.864041 2.686657 2.731688 2.778730 2.822225 2.744687 3.145067 2.747084 2.719649 4.042470 3.912737 3.042058 3.004223 4.816637 4.812573 4.915556 5.291132 5.140838 5.361609 5.362539 5.396254 11.834725 11.464436 11.464499 13.836981 13.835512 13.738418 25.448643 29.518843 57.409187 57.409364 57.402862 57.408147 57.408164 57.393908 57.406865 57.406800 57.383221 57.393558 57.393727 57.397631 57.397435 57.383327 57.383469 80.066832 80.066772 105.849443 105.851682 105.851610 105.843552 105.847765 105.842105 105.838621 105.838642 431.525751 494.985196 2.021426463359D+03 PT10853.600S 2017-08-31T23:39:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S P O O O O O O O O N N 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 -0.074431 0.711619 -0.451429 -0.495918 -0.494087 -0.244667 -0.200480 -0.200872 -0.202054 -0.201436 0.029433 0.029575 -0.238614 0.446076 0.440906 -0.243892 -0.298176 -0.287204 -0.350227 -0.350603 0.397230 0.397725 -0.363200 -0.364127 -0.340339 -0.341566 -0.507743 0.221467 0.245527 0.200725 0.195560 0.283488 0.293750 0.266935 0.267081 0.292467 0.291694 0.295381 0.295919 0.205024 0.201014 0.242466 0.00000 -18.80768 -18.80758 -18.80514 -18.80507 -18.78318 -14.21910 -14.21662 -10.02045 -10.01883 -9.99229 -9.98873 -9.98596 -9.97696 -9.95715 -9.95647 -9.95464 -9.95387 -9.95362 -9.95271 -9.95270 -9.95210 -9.94979 -7.70697 -6.52709 -5.73348 -5.71965 -5.71928 -4.74346 -4.74335 -4.74290 -1.11694 -1.11437 -1.03464 -1.00133 -0.98288 -0.96163 -0.95901 -0.95322 -0.83433 -0.83103 -0.76655 -0.75179 -0.73791 -0.72843 -0.72652 -0.71340 -0.66769 -0.65438 -0.63684 -0.61126 -0.60627 -0.59535 -0.57661 -0.56434 -0.54962 -0.53401 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0.78252 0.06873 0.16306 0.18493 1.17437 0.81436 0.74926 0.66209 0.87950 0.84681 0.90345 0.16319 0.13299 0.17142 0.50936 0.26203 0.50832 0.23717 0.50879 0.28427 0.50997 0.29306 0.51002 0.21515 0.50884 0.21773 0.50854 0.22023 0.50872 0.22259 0.50538 0.20429 0.50552 0.20551 0.50564 0.20136 0.50546 0.20086 0.51190 0.27836 0.51219 0.28504 0.51317 0.24542 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 42 S P O O O O O O O O N N 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 -0.134123 0.789386 -0.462607 -0.476502 -0.485437 -0.267978 -0.207750 -0.207701 -0.208416 -0.206400 0.023436 0.023602 -0.247259 0.388515 0.376142 -0.228401 -0.281225 -0.272700 -0.329913 -0.329190 0.386491 0.387795 -0.336754 -0.333647 -0.328638 -0.328384 -0.497437 0.228612 0.254510 0.206944 0.196967 0.274832 0.273429 0.271228 0.268687 0.290330 0.288964 0.293001 0.293678 0.209737 0.202765 0.241408 0.00000 -6.84372544e-01 3.00759761e+00 1.76875140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7395 7.6445 0.4496 7.8528 -245.0455 -156.4547 -172.9257 -10.7048 1.1447 5.8628 -53.5702 35.0206 18.5496 -10.7048 1.1447 5.8628 -39.0955 137.9704 -87.6762 -42.2905 307.3176 -28.2009 -3.8874 -10.0695 -24.4124 -8.7410 -19523.5974 -5869.5028 -1094.1237 -93.5515 332.3531 -527.6557 -84.5643 127.4885 -53.4016 -4201.4999 -2536.4876 -1159.7666 -57.9153 58.7616 -41.8722 0 -2029.2868289 8.244E-9 1.097E-5 -39.8281429,26.0369855,13.7911574,-7.9587538,0.8510433,4.3588268 C01 [X(C15H15N2O8P1S1)] -0.6843725 3.0075976 0.1768751 @ 0.000006656 -0.000000686 0.000007376 -0.000000387 -0.000016990 -0.000021986 -0.000009366 -0.000018035 -0.000029889 0.000031354 0.000011874 0.000055643 -0.000015088 -0.000003565 0.000005373 0.000002858 0.000010182 0.000022240 0.000002616 -0.000005307 -0.000005670 -0.000001869 0.000002203 -0.000002255 0.000001923 -0.000004649 -0.000001798 -0.000001631 0.000001574 -0.000005777 -0.000018175 0.000007975 -0.000007278 0.000005193 0.000006705 -0.000007987 0.000001757 0.000037366 0.000017992 -0.000035766 -0.000001262 -0.000031231 0.000016183 0.000001214 -0.000009250 0.000009934 -0.000017196 -0.000003899 0.000010882 -0.000010446 0.000004282 -0.000013667 -0.000000625 0.000002382 0.000007764 -0.000003490 -0.000006088 -0.000007020 -0.000003003 -0.000004693 0.000014556 -0.000006418 -0.000003872 -0.000002811 -0.000002547 -0.000004307 -0.000016048 0.000000449 -0.000001305 0.000006961 0.000011093 0.000000797 -0.000005501 0.000004029 -0.000001140 0.000003255 0.000002467 -0.000006367 -0.000006203 0.000001464 0.000003762 -0.000002171 -0.000001650 0.000003803 -0.000001085 -0.000009333 0.000004887 0.000002052 0.000003006 0.000006491 0.000006083 -0.000001572 0.000011054 -0.000001137 0.000002685 -0.000002835 0.000005153 -0.000000796 -0.000000966 -0.000002966 -0.000001357 0.000002900 -0.000000018 0.000005592 -0.000003496 0.000003169 -0.000001165 -0.000006293 -0.000002921 -0.000003849 -0.000002121 0.000000786 -0.000004459 0.000000762 -0.000005371 0.000003369 -0.000005048 0.000003976 0.000002708 0.000009239 0.000005599 -0.000000350 0.000007713 0.000000492 0.000002791 0.000008855 399.2078609999998 AuxInfo=1/0/N:27,23,25,24,26,17,19,18,20,16,13,21,22,14,15,11,12,7,9,8,10,6,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19,20,21)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,26.4,27.1/rA:42S1P4OOOOO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;;s7s9;s8s10;s3;s4;s5;s6s13;s14;s15;s14;s15;s11;s12;s17s21;s18s22;s19s21;s20s22;s6;s13;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000155091 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H15N2O8PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.2078609999998 0 1 AuxInfo=1/0/N:27,23,25,24,26,17,19,18,20,16,13,21,22,14,15,11,12,7,9,8,10,6,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19,20,21)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,26.4,27.1/rA:42S1P4OOOOO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;;s7s9;s8s10;s3;s4;s5;s6s13;s14;s15;s14;s15;s11;s12;s17s21;s18s22;s19s21;s20s22;s6;s13;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19015.inp" -scrdir="/scratch/" chk=000155091-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155091 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 32 31 16 16 16 16 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000016 0.086792 0.026629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.518533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2683.5079479335 316 732 316 107 107 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 42 42 42 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 0 399.2078609999998 AuxInfo=1/0/N:27,23,25,24,26,17,19,18,20,16,13,21,22,14,15,11,12,7,9,8,10,6,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19,20,21)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,26.4,27.1/rA:42S1P4OOOOO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;;s7s9;s8s10;s3;s4;s5;s6s13;s14;s15;s14;s15;s11;s12;s17s21;s18s22;s19s21;s20s22;s6;s13;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.045735 0.000000 3.239770 1.713042 0.000000 3.270158 1.743122 2.628928 0.000000 3.267982 1.746961 2.650874 2.608382 0.000000 5.959143 4.573942 3.003465 4.642816 5.386124 0.000000 7.453530 7.400164 8.901350 6.396483 7.490773 10.920376 0.000000 7.584454 7.381101 7.378493 8.879445 6.396397 9.423784 12.951339 0.000000 8.050908 7.738371 8.971329 6.360739 8.104176 10.429307 2.282420 14.127402 0.000000 8.036980 7.707833 8.068359 8.965093 6.365093 10.372181 12.087732 2.282387 13.469752 0.000000 7.123183 6.887929 8.258110 5.669968 7.143241 10.025868 1.292056 12.992400 1.292057 12.287315 0.000000 7.179239 6.863834 7.073607 8.244220 5.672461 9.319902 11.943249 1.292054 13.187224 1.291704 12.034183 0.000000 3.658352 2.759170 1.498988 3.378699 4.083903 2.406663 9.563747 8.407741 9.398783 9.332157 8.815583 8.259495 0.000000 3.763775 2.800888 4.006205 1.410612 3.392060 5.958015 4.999999 9.703841 5.000870 9.531921 4.262623 8.949350 4.677432 0.000000 3.798079 2.791510 3.378543 3.991523 1.413318 6.081322 8.486345 4.998785 9.324138 5.000013 8.287073 4.261911 4.795456 4.751638 0.000000 5.066249 4.041346 2.422522 4.604892 5.026004 1.458042 10.931199 8.572933 10.665876 9.703783 10.139933 8.573428 1.518676 5.965091 5.541738 0.000000 3.761878 3.248901 4.784053 2.487404 3.433640 7.125544 4.178917 9.384736 4.807477 8.973674 3.780219 8.526924 5.629328 1.415428 4.585546 6.974757 0.000000 3.968236 3.252273 3.309816 4.754489 2.483612 5.822092 9.712021 4.178258 10.487337 4.807241 9.476198 3.780214 4.528028 5.724880 1.415261 5.047932 5.709298 0.000000 4.915313 4.010760 4.922694 2.384136 4.704835 6.278737 4.804627 11.069555 4.178279 10.897248 3.778140 10.321706 5.319250 1.414796 6.096683 6.514515 2.469949 7.038361 0.000000 4.824797 3.983432 4.741992 4.922499 2.391603 7.368097 8.412364 4.804819 9.498599 4.178777 8.389410 3.778727 6.183792 5.398215 1.414296 6.919703 4.934007 2.470256 6.737556 0.000000 5.825091 5.438543 6.780169 4.190064 5.760638 8.591603 2.378010 11.780280 2.377680 11.224503 1.480247 10.873480 7.362674 2.782377 6.967949 8.680524 2.430487 8.116821 2.427224 7.207267 0.000000 5.877159 5.416392 5.701033 6.765406 4.191933 8.087715 10.676513 2.378159 11.813974 2.377891 10.688697 1.480809 6.956663 7.482745 2.781104 7.383857 7.115929 2.430065 8.849741 2.427272 9.481861 0.000000 4.912602 4.641325 6.165336 3.749188 4.771158 8.374669 2.772857 10.519553 3.650110 9.916451 2.492540 9.593218 6.929633 2.432496 5.846227 8.290908 1.406523 7.024948 2.839435 5.991918 1.412073 8.234929 0.000000 5.088589 4.633296 4.650871 6.139408 3.747583 6.950749 10.746759 2.772456 11.685783 3.650243 10.620758 2.492927 5.775806 7.046861 2.431944 6.127913 6.895246 1.406270 8.386657 2.840135 9.314610 1.412339 8.143970 0.000000 5.847125 5.204403 6.273777 3.682223 5.753154 7.666335 3.652256 12.045656 2.774104 11.684102 2.494518 11.217323 6.681603 2.434404 7.092672 7.908024 2.844987 8.141469 1.404830 7.545030 1.413725 9.770894 2.470610 9.439375 0.000000 5.787748 5.175294 5.758797 6.271236 3.688402 8.286193 9.592111 3.652040 10.809424 2.773992 9.666381 2.494534 7.148753 6.785822 2.433868 7.741835 6.271658 2.845177 8.136758 1.405440 8.536236 1.413455 7.275228 2.471136 8.931451 0.000000 7.295000 5.887105 4.241484 6.004951 6.485241 1.462780 12.269045 9.817883 11.732834 10.889348 11.362663 9.823923 3.737354 7.322204 7.011930 2.427856 8.478001 6.617453 7.612258 8.241507 9.938166 8.714236 9.731176 7.575257 8.985489 9.024748 0.000000 3.190919 2.964311 2.127013 3.900277 4.421277 3.366411 9.741199 8.256853 9.709969 9.302597 9.071784 8.191269 1.106307 5.071963 4.974796 2.183508 5.856160 4.555398 5.798730 6.370045 7.651149 6.948113 7.131965 5.714281 7.087418 7.246435 4.584063 0.000000 3.929983 3.008189 2.133655 3.053049 4.463624 2.502902 9.054726 9.383109 8.670161 10.166229 8.203599 9.150001 1.104092 4.223588 5.414676 2.163207 5.349202 5.376191 4.607251 6.742218 6.782788 7.791542 6.544938 6.692405 5.955748 7.832593 3.941570 1.816413 0.000000 5.229031 4.184680 2.521603 5.029306 4.863787 2.132846 11.384255 7.644093 11.294449 8.884408 10.677211 7.724357 2.166614 6.429097 5.107707 1.112313 7.299102 4.410300 7.146134 6.456092 9.200519 6.624524 8.669958 5.336838 8.541436 7.119833 2.663806 2.637262 3.065880 0.000000 5.563388 4.866476 3.371153 5.447608 6.002574 2.124027 11.638231 9.208976 11.304028 10.498971 10.824954 9.321495 2.153534 6.747159 6.478228 1.114608 7.769044 5.875079 7.214695 7.877276 9.390421 8.195812 9.049905 6.876818 8.579843 8.649752 2.761323 2.403657 2.635671 1.804067 0.000000 3.283173 2.910750 4.559747 2.759848 2.800424 7.202832 4.839233 8.388547 5.778184 7.950951 4.662785 7.517073 5.563989 2.186729 3.743074 6.893499 1.093639 4.886861 3.460211 4.006744 3.426052 6.134063 2.172782 5.983125 3.938548 5.293115 8.521392 5.695986 5.498442 7.064796 7.712697 0.000000 3.649894 2.933726 2.574620 4.510965 2.744615 4.960972 9.971748 4.844304 10.557839 5.781018 9.621389 4.666827 3.600966 5.643522 2.182481 4.051719 5.851305 1.093718 6.874039 3.457463 8.208031 3.428306 7.225242 2.176808 8.075769 3.938479 5.773996 3.584404 4.541592 3.410936 4.820196 5.154191 0.000000 5.307158 4.241113 4.781806 2.565033 5.084583 5.615636 5.787152 11.428396 4.859770 11.410004 4.675684 10.756559 4.964876 2.168090 6.494965 6.016365 3.448389 7.306628 1.093181 7.273811 3.432135 9.275812 3.932142 8.692697 2.184949 8.665155 6.904588 5.560045 4.115475 6.752598 6.665500 4.347009 7.009004 0.000000 5.128129 4.211001 5.176040 4.796103 2.577364 7.772418 7.587270 5.786767 8.732263 4.859167 7.615482 4.675445 6.633206 5.019702 2.169208 7.464612 4.409978 3.449512 6.298023 1.093259 6.518316 3.431699 5.312473 3.932962 6.957685 2.184652 8.705579 6.893336 7.038393 7.119766 8.458252 3.542910 4.344146 6.928167 0.000000 5.358350 5.312200 6.924755 4.663022 5.255372 9.305541 2.426138 10.542125 3.971342 9.769723 2.688621 9.561134 7.761507 3.435972 6.142531 9.140719 2.185418 7.352940 3.931874 6.079045 2.168857 8.285423 1.092864 8.346028 3.449772 7.253340 10.655243 7.883820 7.463704 9.444801 9.904369 2.526364 7.674374 5.024775 5.334410 0.000000 5.612372 5.311234 5.091581 6.893713 4.660328 7.125764 11.718295 2.424755 12.615374 3.970469 11.567502 2.688080 6.016917 7.887260 3.435921 6.189337 7.813650 2.185911 9.201745 3.932552 10.238837 2.168727 9.089629 1.092870 10.306821 3.449839 7.622040 5.858710 7.022205 5.297474 6.811707 6.921865 2.533826 9.437927 5.025570 9.315325 0.000000 6.806838 6.158821 7.092259 4.567445 6.763195 8.163129 3.976145 13.096986 2.430878 12.744534 2.693480 12.275816 7.368476 3.437644 8.124873 8.523200 3.937357 9.151860 2.185122 8.592629 2.171691 10.823782 3.450362 10.468915 1.092765 9.984701 9.435268 7.811276 6.539387 9.235605 9.139279 5.030936 9.039169 2.548205 7.991870 4.334445 11.321292 0.000000 6.692608 6.124402 6.792645 7.096915 4.575413 9.298854 9.800914 3.975741 11.158033 2.430486 9.989113 2.693128 8.204114 7.472546 3.437373 8.807037 6.827137 3.937585 8.797115 2.185937 8.967040 2.171462 7.686025 3.450793 9.477053 1.092815 10.015747 8.314213 8.850672 8.186629 9.729911 5.850323 5.030923 9.391487 2.547807 7.538077 4.334196 10.523665 0.000000 7.418916 5.966412 4.288876 6.290672 6.317067 2.134606 12.614926 9.025887 12.243203 10.145902 11.783601 9.082922 4.069057 7.654055 6.641596 2.724516 8.697822 6.136971 8.102584 7.812464 10.336957 8.064568 10.002675 6.950125 9.487695 8.461693 1.110302 4.863360 4.509906 2.484738 3.194208 8.617418 5.352244 7.497577 8.355427 10.865176 6.935215 10.020919 9.433051 0.000000 7.772697 6.580417 4.923161 6.776814 7.336269 2.138945 13.031158 10.378380 12.444068 11.613261 12.105521 10.492780 4.139038 8.085797 7.824670 2.725610 9.257070 7.308155 8.336941 9.105748 10.688021 9.433871 10.506001 8.216532 9.704171 9.846396 1.111143 4.807184 4.338646 3.027369 2.592487 9.305059 6.380977 7.590871 9.622962 11.437884 8.148825 10.117608 10.865282 1.808030 0.000000 7.956614 6.402138 4.860298 6.244257 6.913871 2.059286 12.307831 10.570045 11.622781 11.494574 11.343835 10.493993 4.463826 7.475084 7.548075 3.344350 8.695257 7.313374 7.606951 8.701173 9.963429 9.355769 9.876228 8.306694 8.930787 9.546537 1.100559 5.408336 4.460859 3.665048 3.723780 8.839459 6.554469 6.820148 9.059294 10.837739 8.438595 9.286608 10.490756 1.803870 1.804712 0.000000 C15H15N2O8PS 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 0 399.2078609999998 AuxInfo=1/0/N:27,23,25,24,26,17,19,18,20,16,13,21,22,14,15,11,12,7,9,8,10,6,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(12,13)(14,15)(16,17)(18,19,20,21)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,26.4,27.1/rA:42S1P4OOOOO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;;s7s9;s8s10;s3;s4;s5;s6s13;s14;s15;s14;s15;s11;s12;s17s21;s18s22;s19s21;s20s22;s6;s13;s13;s16;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1709027 0.0801510 0.0590468 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102085 LenC2= 14941 LenP2D= 43883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -2028.50652404661 -2028.67082066446 -0.164296617857 -2028.85251118740 -0.181690522939 -2025.27322278594 3.579288401468 -2029.11217403212 -3.838951246181 -2029.10340695581 0.008767076304 -2029.21202164063 -0.108614684820 -2029.26946528910 -0.057443648465 -2029.27301684736 -0.003551558268 -2029.28663061115 -0.013613763784 -2029.28722824144 -0.000597630290 -2029.28722982806 -0.000001586624 -2029.28728360362 -0.000053775562 -2029.28728912804 -0.000005524416 -2029.28682074415 0.000468383893 -2029.28682719455 -0.000006450399 -2029.28682325815 0.000003936400 -2029.28682725343 -0.000003995287 -2029.28682762048 -0.000000367042 -2029.28682763122 -0.000000010745 -2029.28682763230 -0.000000001077 -2029.28682763240 -0.000000000107 -2029.28682763248 -0.000000000071 -2029.28682763246 0.000000000011 -2029.28682763 24 2.021426483822e+03 -1.014085157711e+04 3.406630317717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322510 IEndB= 322510 NGot= 402653184 MDV= 402447487 LenX= 402447487 LenY= 402347190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652444 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= 610000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 9.48D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.15D+03 7.20D+00. 126 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 2.18D+00 1.87D-01. 126 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.55D-03 5.92D-03. 112 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.76D-07 5.19D-05. 33 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 5.76D-11 6.86D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 8.53D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 652 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.473 2.418 281.918 -16.964 6.722 167.906 674.077 8.105 606.292 -69.187 5.639 375.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6358.900S Fri Sep 1 00:06:10 2017 -88.10643 -76.55890 -18.85150 -18.85004 -18.83835 -18.80768 -18.80758 -18.80514 -18.80507 -18.78318 -14.21910 -14.21662 -10.02045 -10.01883 -9.99229 -9.98872 -9.98597 -9.97696 -9.95715 -9.95647 -9.95465 -9.95387 -9.95362 -9.95271 -9.95270 -9.95210 -9.94979 -7.70697 -6.52709 -5.73348 -5.71965 -5.71927 -4.74346 -4.74335 -4.74289 -1.11694 -1.11437 -1.03464 -1.00133 -0.98288 -0.96163 -0.95902 -0.95322 -0.83433 -0.83103 -0.76655 -0.75179 -0.73791 -0.72843 -0.72652 -0.71340 -0.66769 -0.65438 -0.63684 -0.61126 -0.60627 -0.59535 -0.57661 -0.56434 -0.54962 -0.53400 -0.51815 -0.50130 -0.49867 -0.47667 -0.47638 -0.47563 -0.47413 -0.47229 -0.45705 -0.44196 -0.44044 -0.43917 -0.43747 -0.43550 -0.42848 -0.42458 -0.42152 -0.41942 -0.41108 -0.40457 -0.39596 -0.39406 -0.37753 -0.37564 -0.36673 -0.36373 -0.35006 -0.34457 -0.33499 -0.33085 -0.32774 -0.29929 -0.28711 -0.27955 -0.27711 -0.27170 -0.26937 -0.26526 -0.26447 -0.26206 -0.25853 -0.25138 -0.24816 -0.24585 -0.24341 -0.22490 -0.14698 -0.14411 -0.11995 -0.08504 -0.08038 -0.07381 -0.06341 -0.05089 -0.04404 -0.00199 0.03227 0.04121 0.04356 0.05346 0.06295 0.06595 0.06746 0.07168 0.08089 0.09205 0.09710 0.10668 0.10995 0.11685 0.11946 0.12736 0.12930 0.13372 0.13674 0.14018 0.14298 0.14731 0.15236 0.16123 0.17061 0.17481 0.17621 0.17832 0.18271 0.19423 0.19860 0.20054 0.20911 0.22362 0.22906 0.23662 0.23795 0.24035 0.24708 0.27044 0.27609 0.28100 0.28532 0.29322 0.29665 0.29918 0.30006 0.30332 0.30601 0.30691 0.30884 0.31287 0.31399 0.31886 0.32169 0.32765 0.33842 0.34443 0.34633 0.35569 0.35920 0.36363 0.36650 0.36963 0.37076 0.37421 0.37731 0.38645 0.38883 0.39961 0.40125 0.42310 0.42786 0.42963 0.44133 0.44231 0.46015 0.46224 0.47108 0.47289 0.50593 0.51238 0.51494 0.52697 0.52773 0.53092 0.54260 0.54936 0.56945 0.57198 0.57574 0.58084 0.59015 0.59179 0.59519 0.60981 0.61766 0.62350 0.62549 0.64564 0.66251 0.66469 0.66672 0.67126 0.68156 0.68573 0.69927 0.72275 0.72699 0.75163 0.75658 0.77759 0.78964 0.79760 0.80650 0.81993 0.83201 0.83597 0.85506 0.85990 0.86606 0.86915 0.87433 0.88174 0.88851 0.89707 0.91144 0.92416 0.92434 0.94321 0.95812 0.97625 0.98388 0.99689 1.00807 1.01221 1.04190 1.04612 1.05426 1.07285 1.08704 1.09692 1.10736 1.14063 1.16884 1.17382 1.21634 1.22230 1.22941 1.25721 1.30192 1.31827 1.35034 1.36588 1.43073 1.43211 1.53014 1.53241 1.57928 1.63248 1.69155 1.73550 1.73716 1.77716 4.55003 4.70420 4.74338 5.09271 5.11261 5.17120 6.25153 7.25478 22.20979 22.21080 22.43886 22.47991 22.48603 22.50390 22.52966 22.53201 22.56319 22.57678 22.57884 22.66046 22.66588 22.72609 22.73041 31.33469 31.33750 41.42117 41.43739 41.44217 41.47286 41.49717 41.53194 41.54731 41.55004 166.62298 191.44334 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 42 S P O O O O O O O O N N 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 -0.134111 0.789368 -0.462590 -0.476487 -0.485416 -0.267971 -0.207750 -0.207699 -0.208414 -0.206400 0.023447 0.023598 -0.247274 0.388496 0.376113 -0.228435 -0.281203 -0.272713 -0.329924 -0.329172 0.386440 0.387801 -0.336747 -0.333644 -0.328609 -0.328382 -0.497435 0.228611 0.254515 0.206958 0.196978 0.274827 0.273439 0.271232 0.268684 0.290327 0.288962 0.292995 0.293677 0.209737 0.202764 0.241407 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 P O O O O O O O O N N C C C C C C C C C C C C C C C -0.134111 0.789368 -0.462590 -0.476487 -0.485416 -0.267971 -0.207750 -0.207699 -0.208414 -0.206400 0.023447 0.023598 0.235851 0.388496 0.376113 0.175501 -0.006376 0.000726 -0.058692 -0.060488 0.386440 0.387801 -0.046421 -0.044682 -0.035615 -0.034705 0.156473 0.00000 -6.70086255e-01 3.01189481e+00 1.57525785e-01 3.81472866e+02 2.41829499e+00 2.81917701e+02 -1.69642348e+01 6.72219928e+00 1.67905878e+02 -7.8908 -3.6557 -0.0020 -0.0018 -0.0011 3.9310 12.1312 15.4293 16.3504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7191 15.3020 15.9956 19.7757 21.5825 36.6002 47.9313 52.1859 68.9683 70.1021 77.3672 92.5913 99.6046 104.3474 112.4616 147.1793 183.5029 201.5236 212.0277 212.7382 231.8417 249.9891 265.9926 269.8967 296.0919 313.3153 327.8437 339.4196 367.1326 412.2833 414.4567 415.1613 444.7008 474.2263 492.7957 498.0712 507.0560 514.3916 523.8563 566.4737 604.1851 623.4407 624.4631 660.3740 661.0613 680.3041 688.3375 710.2700 729.5690 730.0304 779.2493 780.3793 800.0863 824.2507 832.0738 833.8730 844.1618 859.5428 862.3889 875.4816 975.7154 980.6033 988.0359 989.0923 991.9091 998.5770 999.4470 1003.5044 1064.5741 1093.5281 1094.3059 1105.9179 1106.6577 1107.6766 1119.3577 1157.9194 1161.3367 1166.5009 1190.1497 1196.1758 1204.5375 1220.5341 1223.0860 1254.2216 1288.9026 1289.2963 1350.8508 1361.4294 1361.7673 1385.9712 1403.6907 1404.3048 1423.6969 1424.0171 1437.0840 1452.0143 1456.4428 1460.5890 1469.5918 1472.2659 1476.8732 1593.8898 1596.6171 1602.6071 1604.6064 2918.4358 2932.9523 2974.4266 3007.9391 3009.0317 3086.9898 3114.1516 3165.8778 3166.4816 3172.9520 3173.7872 3188.1324 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