Gaussian 09 GINC-KIMIK2064 CBGUSER 000275131 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.2021999999998 0 1 AuxInfo=1/0/N:13,15,14,16,19,21,20,22,23,24,11,12,17,18,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.2,20.2,23.1,24.1/rA:38O1O1NNN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4;;;s11;s12;s11;s12;s1s3s11;s2s4s12;s5s13;s6s14;s5s15;s6s16;s7s9;s8s10;s13;s14;s15;s16;s19;s20;s21;s22;s3;s4;s7;s8;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32276.inp" -scrdir="/scratch/" chk=000275131.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275131 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 16 16 14 14 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 19 20 21 22 23 24 17 18 9 17 33 10 18 34 19 21 20 22 8 23 35 24 36 23 24 13 15 17 14 16 18 19 25 20 26 21 27 22 28 29 30 31 32 37 38 1.2061 1.2061 1.3757 1.4195 1.0254 1.3757 1.4195 1.0254 1.3576 1.3578 1.3576 1.3578 1.4128 1.4469 1.0405 1.447 1.0405 1.3099 1.3099 1.3976 1.398 1.5088 1.3976 1.398 1.5088 1.4062 1.0894 1.4062 1.0895 1.4059 1.0888 1.4059 1.0888 1.0974 1.0974 1.0973 1.0973 1.1012 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 10 10 18 19 20 8 8 23 7 7 24 3 4 13 13 15 14 14 16 11 11 19 12 12 20 11 11 21 12 12 22 1 1 3 2 2 4 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 33 33 18 34 34 21 22 23 35 35 24 36 36 23 24 15 17 17 16 18 18 19 25 25 20 26 26 21 27 27 22 28 28 3 11 11 4 12 12 13 29 29 14 30 30 15 31 31 16 32 32 9 37 37 10 38 38 117.7425 121.4931 120.7297 117.7423 121.493 120.7303 118.2322 118.232 118.9207 109.5571 110.5919 118.9205 109.5568 110.591 119.6086 119.6086 120.1012 119.5155 120.3512 120.1002 119.5099 120.3578 118.074 121.1365 120.7848 118.0746 121.1353 120.7854 118.0809 121.2533 120.6603 118.0814 121.2538 120.6593 124.8509 124.3508 110.7964 124.849 124.3495 110.7996 122.7584 116.0783 121.1632 122.7584 116.0784 121.1632 122.7523 116.0642 121.1835 122.7524 116.0641 121.1835 118.7573 112.6296 128.3692 118.7572 112.6292 128.3701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 33 9 9 33 33 18 34 10 10 34 34 21 21 19 19 22 22 20 20 23 23 35 35 8 8 35 35 7 7 36 36 3 3 4 4 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 25 25 12 12 26 26 11 11 27 27 12 12 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 17 17 17 17 10 10 18 18 18 18 19 19 21 21 20 20 22 22 8 8 8 8 23 23 23 23 24 24 24 24 23 23 24 24 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 1 11 1 11 24 24 2 12 2 12 13 29 15 31 14 30 16 32 24 36 24 36 9 37 9 37 10 38 10 38 7 37 8 38 19 25 19 25 21 27 21 27 1 3 1 3 20 26 20 26 22 28 22 28 2 4 2 4 5 29 5 29 6 30 6 30 5 31 5 31 6 32 6 32 179.1296 1.2559 1.3728 -179.1153 179.2636 -1.2244 179.1509 1.2672 1.3846 -179.1065 179.2853 -1.2058 0.2694 -179.6259 -0.4022 179.5875 0.2692 -179.6256 -0.4034 179.5865 68.54 -59.9712 -59.973 171.5158 13.8038 -171.3982 141.8375 -43.3645 13.8014 -171.3964 141.8336 -43.3643 172.5487 -1.3239 172.5546 -1.3228 -0.1205 179.0966 -178.0671 1.15 -0.0012 -179.1547 177.928 -1.2254 73.8271 -105.6877 -104.1143 76.3709 -0.1233 179.0937 -178.0703 1.1467 0.0003 -179.1508 177.9297 -1.2214 73.6578 -105.854 -104.2837 76.2045 -0.0133 179.8768 -179.2333 0.6568 -0.0112 179.8784 -179.231 0.6585 0.272 -179.7172 179.4308 -0.5585 0.2725 -179.7169 179.4289 -0.5605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11449 LenP2D= 35018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.70D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00255 0.00650 0.01026 0.01070 0.01094 0.01252 0.01408 0.01436 0.01505 0.01526 0.01618 0.01643 0.01709 0.02032 0.02048 0.02054 0.02073 0.02074 0.02076 0.02076 0.02089 0.02101 0.02105 0.02108 0.02201 0.02201 0.02241 0.02319 0.02670 0.02998 0.04048 0.04492 0.05307 0.05566 0.12967 0.15001 0.15554 0.15950 0.15980 0.15993 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16018 0.16057 0.19948 0.21994 0.22000 0.22001 0.22005 0.22023 0.22331 0.22753 0.22825 0.22852 0.23576 0.23890 0.24576 0.24987 0.24997 0.25000 0.25207 0.25390 0.26718 0.28118 0.31488 0.33057 0.33554 0.33645 0.33966 0.33973 0.33977 0.33983 0.34877 0.34893 0.34958 0.35111 0.38600 0.38648 0.41031 0.41037 0.41183 0.41223 0.42541 0.42586 0.43101 0.43485 0.43593 0.43884 0.44638 0.44834 0.45752 0.46278 0.48247 0.49899 0.50771 0.51726 0.52023 0.52691 0.53083 0.64513 0.66559 0.88330 1.01808 RFO step: Lambda=-8.00772978D-09. 1 2 0.00040659 0.00000006 0.00000014 0.00000014 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 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 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 2.38981 2.38981 2.62445 2.64065 1.94236 2.62445 2.64065 1.94236 2.58696 2.58116 2.58696 2.58116 2.64084 2.59706 1.93851 2.59707 1.93851 2.49610 2.49610 2.67836 2.68305 2.85266 2.67836 2.68304 2.85265 2.66594 2.06712 2.66594 2.06712 2.67109 2.07169 2.67109 2.07168 2.07012 2.07012 2.07100 2.07100 2.07851 2.07851 2.08449 2.10957 2.08635 2.08447 2.10957 2.08637 2.03792 2.03792 2.05544 1.99075 2.23697 2.05542 1.99077 2.23697 2.07712 2.07714 2.05460 2.05255 2.17551 2.05460 2.05255 2.17551 2.08053 2.08037 2.12225 2.08053 2.08036 2.12225 2.07742 2.13183 2.07298 2.07742 2.13183 2.07298 2.15485 2.13229 1.99589 2.15484 2.13228 1.99591 2.15721 2.01847 2.10750 2.15722 2.01847 2.10749 2.15841 2.01996 2.10477 2.15841 2.01996 2.10477 2.04006 2.01191 2.23122 2.04004 2.01192 2.23122 -3.08256 -0.02141 0.04875 -3.11161 -3.01347 0.10935 -3.08256 -0.02139 0.04878 -3.11153 -3.01347 0.10940 0.00820 -3.13155 -0.01220 3.11991 0.00819 -3.13155 -0.01219 3.11992 3.13012 -0.00486 -0.00488 -3.13986 -0.00787 3.13234 3.12607 -0.01690 -0.00778 3.13238 3.12614 -0.01689 3.13905 -0.00096 3.13902 -0.00093 -0.02368 3.10849 -3.13209 0.00007 0.01999 -3.07397 3.12585 0.03188 0.37174 -2.75135 -2.73416 0.42594 -0.02367 3.10848 -3.13206 0.00010 0.01998 -3.07397 3.12580 0.03185 0.37169 -2.75145 -2.73417 0.42588 0.00990 -3.13362 -3.12203 0.01763 0.00990 -3.13363 -3.12202 0.01763 -0.00200 -3.13367 3.09359 -0.03809 -0.00199 -3.13367 3.09358 -0.03809 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 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 0.00000 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 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00003 0.00004 -0.00005 0.00005 -0.00003 0.00004 -0.00004 2.38982 2.38982 2.62443 2.64067 1.94237 2.62443 2.64068 1.94237 2.58696 2.58116 2.58696 2.58116 2.64085 2.59703 1.93852 2.59703 1.93851 2.49610 2.49610 2.67837 2.68304 2.85265 2.67837 2.68304 2.85264 2.66594 2.06713 2.66594 2.06713 2.67110 2.07168 2.67110 2.07168 2.07012 2.07012 2.07100 2.07100 2.07851 2.07851 2.08448 2.10957 2.08634 2.08446 2.10958 2.08636 2.03794 2.03793 2.05542 1.99076 2.23698 2.05540 1.99077 2.23699 2.07712 2.07714 2.05462 2.05258 2.17547 2.05461 2.05257 2.17547 2.08051 2.08036 2.12227 2.08051 2.08036 2.12227 2.07741 2.13180 2.07302 2.07742 2.13180 2.07301 2.15485 2.13231 1.99587 2.15483 2.13230 1.99589 2.15721 2.01847 2.10750 2.15721 2.01847 2.10750 2.15841 2.01996 2.10478 2.15841 2.01996 2.10478 2.03998 2.01195 2.23125 2.03996 2.01196 2.23126 -3.08283 -0.02191 0.04871 -3.11159 -3.01330 0.10959 -3.08284 -0.02190 0.04875 -3.11153 -3.01328 0.10962 0.00827 -3.13156 -0.01230 3.11990 0.00827 -3.13156 -0.01229 3.11990 3.12986 -0.00509 -0.00511 -3.14007 -0.00769 3.13240 3.12621 -0.01689 -0.00765 3.13241 3.12624 -0.01689 3.13897 -0.00090 3.13896 -0.00088 -0.02373 3.10847 -3.13209 0.00011 0.02001 -3.07393 3.12581 0.03186 0.37170 -2.75145 -2.73413 0.42590 -0.02372 3.10846 -3.13205 0.00014 0.02001 -3.07393 3.12577 0.03182 0.37164 -2.75153 -2.73415 0.42586 0.00990 -3.13354 -3.12206 0.01769 0.00990 -3.13354 -3.12205 0.01769 -0.00194 -3.13370 3.09363 -0.03813 -0.00194 -3.13369 3.09362 -0.03813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001534 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.554710e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 19 20 21 22 23 24 17 18 9 17 33 10 18 34 19 21 20 22 8 23 35 24 36 23 24 13 15 17 14 16 18 19 25 20 26 21 27 22 28 29 30 31 32 37 38 1.2646 1.2646 1.3888 1.3974 1.0279 1.3888 1.3974 1.0279 1.369 1.3659 1.369 1.3659 1.3975 1.3743 1.0258 1.3743 1.0258 1.3209 1.3209 1.4173 1.4198 1.5096 1.4173 1.4198 1.5096 1.4108 1.0939 1.4108 1.0939 1.4135 1.0963 1.4135 1.0963 1.0955 1.0955 1.0959 1.0959 1.0999 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 17 10 10 18 19 20 8 8 23 7 7 24 3 4 13 13 15 14 14 16 11 11 19 12 12 20 11 11 21 12 12 22 1 1 3 2 2 4 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 33 33 18 34 34 21 22 23 35 35 24 36 36 23 24 15 17 17 16 18 18 19 25 25 20 26 26 21 27 27 22 28 28 3 11 11 4 12 12 13 29 29 14 30 30 15 31 31 16 32 32 9 37 37 10 38 38 119.4324 120.8693 119.539 119.4312 120.8694 119.5401 116.7644 116.7642 117.7679 114.0618 128.169 117.767 114.0626 128.1691 119.0102 119.0115 117.72 117.6025 124.6474 117.7198 117.6023 124.6478 119.2054 119.1962 121.5961 119.2055 119.1961 121.5961 119.0274 122.1447 118.7731 119.0276 122.1447 118.7728 123.4639 122.171 114.3561 123.4631 122.1705 114.3574 123.5993 115.65 120.7506 123.5994 115.65 120.7505 123.668 115.7352 120.5945 123.668 115.7354 120.5943 116.8867 115.274 127.8392 116.8857 115.2745 127.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 33 9 9 33 33 18 34 10 10 34 34 21 21 19 19 22 22 20 20 23 23 35 35 8 8 35 35 7 7 36 36 3 3 4 4 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 25 25 12 12 26 26 11 11 27 27 12 12 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 17 17 17 17 10 10 18 18 18 18 19 19 21 21 20 20 22 22 8 8 8 8 23 23 23 23 24 24 24 24 23 23 24 24 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 1 11 1 11 24 24 2 12 2 12 13 29 15 31 14 30 16 32 24 36 24 36 9 37 9 37 10 38 10 38 7 37 8 38 19 25 19 25 21 27 21 27 1 3 1 3 20 26 20 26 22 28 22 28 2 4 2 4 5 29 5 29 6 30 6 30 5 31 5 31 6 32 6 -176.6175 -1.227 2.7933 -178.2821 -172.6592 6.2654 -176.6179 -1.2258 2.7951 -178.2778 -172.6589 6.2682 0.4698 -179.4248 -0.699 178.758 0.4693 -179.4247 -0.6986 178.7583 179.3426 -0.2786 -0.2797 -179.901 -0.4508 179.4701 179.1106 -0.9685 -0.4456 179.4723 179.1145 -0.9677 179.8543 -0.0551 179.8527 -0.0533 -1.3566 178.1033 -179.4558 0.0041 1.1453 -176.1257 179.0977 1.8267 21.2991 -157.641 -156.6555 24.4043 -1.3564 178.103 -179.4538 0.0056 1.1449 -176.1257 179.0953 1.8247 21.2963 -157.6464 -156.6563 24.401 0.5672 -179.5434 -178.8793 1.0102 0.5675 -179.5437 -178.8785 1.0103 -0.1144 -179.546 177.2495 -2.1821 -0.1143 -179.5459 177.2493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2021999999998 AuxInfo=1/0/N:13,15,14,16,19,21,20,22,23,24,11,12,17,18,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.2,20.2,23.1,24.1/rA:38O1O1NNN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4;;;s11;s12;s11;s12;s1s3s11;s2s4s12;s5s13;s6s14;s5s15;s6s16;s7s9;s8s10;s13;s14;s15;s16;s19;s20;s21;s22;s3;s4;s7;s8;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.805511 0.000000 2.329450 5.820073 0.000000 5.819427 2.329437 5.483582 0.000000 5.070682 9.629467 5.014260 9.720071 0.000000 9.628381 5.070677 9.719929 5.014332 12.648254 0.000000 4.964785 4.802603 3.641635 4.151627 8.631312 9.125487 0.000000 4.802670 4.964711 4.151636 3.641643 9.125451 8.631415 1.412815 0.000000 2.758637 5.179365 1.375693 4.544710 6.375340 9.165882 2.373450 2.776603 0.000000 5.178965 2.758603 4.544764 1.375689 9.166015 6.375397 2.776598 2.373453 3.437660 0.000000 2.405134 7.505148 2.410819 7.227297 2.800058 10.740699 6.036006 6.383234 3.693630 6.565739 0.000000 7.504387 2.405120 7.227352 2.410865 10.740998 2.800072 6.383235 6.036047 6.565728 3.693655 8.598194 0.000000 3.174608 8.840259 3.377839 8.483713 2.426257 12.096339 6.879854 7.236763 4.612426 7.738095 1.397593 9.956516 0.000000 8.840150 3.173422 8.483928 3.379156 12.096094 2.426257 7.237601 6.881258 7.738595 4.613514 9.956438 1.397596 11.312328 0.000000 3.379078 7.256229 3.139382 7.317775 2.426059 10.325958 6.672459 7.094077 4.413279 6.836138 1.398020 8.329182 2.422305 9.685376 0.000000 7.254475 3.380172 7.317522 3.138096 10.326708 2.426059 7.093268 6.671160 6.835482 4.412237 8.329086 1.398025 9.685654 2.422300 7.968611 0.000000 1.206118 6.593897 1.419482 6.006183 4.308369 9.889989 4.761954 4.947708 2.392799 5.264778 1.508756 7.629185 2.511430 8.964149 2.522386 7.469618 0.000000 6.593460 1.206122 6.006452 1.419485 9.890544 4.308378 4.947689 4.761942 5.264917 2.392795 7.629464 1.508752 8.964145 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1.15975 0.83038 0.89198 0.71268 0.88090 1.15119 0.88035 0.12366 0.21730 0.09457 1.15975 0.83038 0.89198 0.71268 0.88089 1.15115 0.88040 0.12365 0.21762 0.09424 1.17434 0.81391 0.76106 0.39039 0.92463 0.80586 0.88732 -0.12352 0.12752 -0.03814 1.17434 0.81391 0.76106 0.39043 0.92457 0.80642 0.88680 -0.12344 0.12619 -0.03698 1.17436 0.81401 0.75485 0.54575 0.91598 0.81160 0.90165 -0.02868 0.22057 0.21493 1.17436 0.81401 0.75485 0.54581 0.91596 0.81227 0.90099 -0.02853 0.22043 0.21483 1.17436 0.81402 0.75387 0.53769 0.95235 0.80439 0.87607 0.21435 0.18141 0.02805 1.17436 0.81402 0.75386 0.53767 0.95230 0.80493 0.87561 0.21438 0.18069 0.02886 1.17444 0.81399 0.78957 0.22989 0.83827 0.85930 0.82783 0.14462 0.05214 0.13691 1.17444 0.81399 0.78957 0.22985 0.83824 0.85937 0.82780 0.14462 0.05221 0.13680 1.17443 0.81418 0.76977 0.48400 0.96598 0.78093 0.83757 0.16241 0.19255 0.13653 1.17443 0.81418 0.76977 0.48403 0.96593 0.78138 0.83717 0.16241 0.19218 0.13690 1.17443 0.81419 0.76988 0.48198 0.87145 0.80383 0.90890 0.11062 0.20037 0.17900 1.17443 0.81419 0.76988 0.48199 0.87141 0.80456 0.90820 0.11065 0.20015 0.17918 1.17439 0.81447 0.77922 0.40103 0.83944 0.92630 0.80494 0.13641 0.20484 0.09973 1.17439 0.81447 0.77922 0.40103 0.83945 0.92622 0.80501 0.13641 0.20498 0.09961 0.51390 0.23064 0.51389 0.23061 0.51475 0.22771 0.51476 0.22767 0.51496 0.23905 0.51496 0.23905 0.51501 0.23868 0.51501 0.23868 0.49245 0.20605 0.49246 0.20604 0.48856 0.19299 0.48856 0.19300 0.51104 0.26192 0.51104 0.26192 0.0002 0.0036 -3.5815 3.5815 -153.6840 -139.5554 -142.2070 8.9951 -0.0032 -0.0004 -8.5352 5.5934 2.9418 8.9951 -0.0032 -0.0004 -0.0003 0.0749 -26.5546 -0.0170 0.3468 -217.5004 0.0124 -0.0784 -39.7244 -23.4095 -15011.6954 -728.1630 -3594.0238 -935.6295 -1.8353 -118.1553 1.0759 0.0573 1.9123 -2674.7881 -3637.5630 -593.0179 1.0657 -0.0397 -110.4892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2021999999998 AuxInfo=1/0/N:13,15,14,16,19,21,20,22,23,24,11,12,17,18,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.2,20.2,23.1,24.1/rA:38O1O1NNN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4;;;s11;s12;s11;s12;s1s3s11;s2s4s12;s5s13;s6s14;s5s15;s6s16;s7s9;s8s10;s13;s14;s15;s16;s19;s20;s21;s22;s3;s4;s7;s8;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.481269 0.000000 2.345382 8.209884 0.000000 8.210059 2.345376 7.470553 0.000000 5.117393 13.287195 5.150128 12.613051 0.000000 13.287491 5.117375 12.613064 5.150167 17.759707 0.000000 4.920760 4.663281 3.577426 4.010528 8.713260 9.097808 0.000000 4.663424 4.920680 4.010569 3.577429 9.097853 8.713321 1.397472 0.000000 2.781999 6.959634 1.388800 6.095553 6.517628 11.243229 2.296801 2.623383 0.000000 6.959766 2.781962 6.095543 1.388798 11.243193 6.517654 2.623346 2.296791 4.728604 0.000000 2.431257 10.650921 2.443625 9.812792 2.861550 14.962596 6.005513 6.266501 3.739299 8.459010 0.000000 10.651104 2.431250 9.812752 2.443641 14.962514 2.861554 6.266431 6.005520 8.458995 3.739300 12.194854 0.000000 2.877757 11.815104 3.698250 10.837421 2.449844 15.969868 7.165871 7.265928 4.881086 9.516682 1.417326 13.250054 0.000000 11.815272 2.877733 10.837347 3.698277 15.969702 2.449845 7.265846 7.165878 9.516646 4.881092 13.250003 1.417327 14.329568 0.000000 3.707681 10.933682 2.940478 10.352956 2.450354 15.476274 6.409195 6.920056 4.311965 8.973435 1.419807 12.659906 2.428320 13.654531 0.000000 10.933950 3.707678 10.352985 2.940498 15.476328 2.450354 6.920016 6.409239 8.973475 4.311977 12.660007 1.419804 13.654702 2.428316 13.211918 0.000000 1.264635 9.362589 1.397372 8.381359 4.369147 13.525045 4.701736 4.812565 2.405970 7.048773 1.509562 10.787631 2.504045 11.879783 2.594542 11.207897 0.000000 9.362701 1.264636 8.381284 1.397373 13.524907 4.369148 4.812478 4.701709 7.048724 2.405954 10.787577 1.509560 11.879759 2.504041 11.207760 2.594542 9.411530 0.000000 4.276869 13.045217 4.858558 12.169034 1.368962 17.312418 8.407105 8.604237 6.137100 10.830200 2.439327 14.566637 1.410753 15.620466 2.766391 15.005418 3.803836 13.172058 0.000000 13.045443 4.276844 12.168991 4.858593 17.312302 1.368961 8.604170 8.407138 10.830193 6.137117 14.566634 2.439329 15.620530 1.410754 15.005279 2.766387 13.172127 3.803833 16.930348 0.000000 4.852296 12.289053 4.335997 11.760192 1.365892 16.879751 7.801944 8.328731 5.716075 10.378582 2.441589 14.057039 2.765114 15.032386 1.413482 14.622801 3.863126 12.597410 2.328904 16.390938 0.000000 12.289366 4.852286 11.760237 4.336028 16.879830 1.365892 8.328697 7.802008 10.378639 5.716096 14.057168 2.441590 15.032602 2.765112 14.622811 1.413482 12.597578 3.863126 16.391118 2.328900 16.034151 0.000000 4.098922 5.893132 2.335116 5.384762 7.403209 10.461738 1.374306 2.373012 1.320881 3.997345 4.776701 7.621248 6.008226 8.580427 5.079337 8.289449 3.605443 6.150972 7.180038 9.936665 6.458386 9.699327 0.000000 5.893310 4.098886 5.384804 2.335130 10.461800 7.403296 2.373003 1.374308 3.997383 1.320880 7.621334 4.776736 8.580540 6.008272 8.289492 5.079395 6.151076 3.605443 9.936761 7.180107 9.699365 6.458466 3.617547 0.000000 2.559264 11.826657 4.005308 10.672255 3.436284 15.752089 7.220881 7.125299 4.976694 9.403717 2.172080 13.102013 1.093875 14.215245 3.421943 13.431466 2.677862 11.787618 2.191763 15.465826 3.858689 14.781907 6.195829 8.373497 0.000000 11.826761 2.559231 10.672129 4.005329 15.751817 3.436285 7.125197 7.220862 9.403639 4.976692 13.101885 2.172080 14.215153 1.093875 13.431215 3.421938 11.787579 2.677855 15.465657 2.191764 14.781597 3.858687 8.373350 6.195858 14.159802 0.000000 4.083577 10.251760 2.720223 9.828540 3.417489 14.896721 5.869679 6.537074 3.987168 8.449646 2.207718 12.066091 3.442081 13.025970 1.096289 12.665976 2.878660 10.598841 3.859962 14.387882 2.165997 14.078484 4.529915 7.886904 4.357142 12.771389 0.000000 10.252045 4.083586 9.828603 2.720230 14.896855 3.417486 6.537048 5.869727 8.449708 3.987175 12.066242 2.207715 13.026193 3.442077 12.666041 1.096288 10.599009 2.878664 14.388088 3.859957 14.078554 2.165992 7.886889 4.529962 12.771681 4.357138 12.156472 0.000000 4.960148 13.965827 5.827667 13.006515 2.091027 18.131286 9.328444 9.438703 7.052659 11.689742 3.440166 15.418748 2.184173 16.486663 3.861334 15.819780 4.686647 14.048419 1.095459 17.779111 3.303634 17.191312 8.141068 10.743517 2.544047 16.353412 4.953986 15.182566 0.000000 13.966042 4.960117 13.006452 5.827704 18.131115 2.091026 9.438629 9.328475 11.689721 7.052677 15.418713 3.440168 16.486695 2.184173 15.819596 3.861330 14.048468 4.686643 17.779067 1.095459 17.191076 3.303631 10.743405 8.141140 16.353555 2.544048 15.182316 4.953980 18.636097 0.000000 5.830194 12.677339 5.034720 12.312947 2.089659 17.383593 8.332758 8.983596 6.386473 10.929940 3.442383 14.545478 3.860485 15.475717 2.185362 15.162318 4.771468 13.069187 3.305195 16.848439 1.095925 16.575203 6.974227 10.345917 4.953753 15.177861 2.499277 14.650902 4.173060 17.619677 0.000000 12.677695 5.830185 12.313026 5.034745 17.383753 2.089661 8.983573 8.332834 10.930021 6.386493 14.545664 3.442382 15.476004 3.860483 15.162385 2.185361 13.069398 4.771466 16.848701 3.305194 16.575273 1.095925 10.345898 6.974310 15.178243 4.953751 14.650880 2.499269 17.620004 4.173060 17.146560 0.000000 3.248335 8.401824 1.027853 7.937880 4.902751 13.032188 3.936418 4.652077 2.109519 6.549141 2.574895 10.192536 3.921429 11.133125 2.582151 10.838926 2.103654 8.719186 4.866077 12.498580 3.917410 12.250588 2.571366 6.007684 4.449379 10.876258 2.127581 10.384913 5.897652 13.285559 4.456459 12.863371 0.000000 8.402064 3.248340 7.937931 1.027853 13.032269 4.902845 4.652060 3.936442 6.549192 2.109520 10.192650 2.574945 11.133287 3.921499 10.838971 2.582208 8.719324 2.103667 12.498719 4.866164 12.250627 3.917488 6.007673 2.571392 10.876474 4.449439 10.384912 2.127599 13.285726 5.897743 12.863374 4.456526 8.504205 0.000000 5.942627 3.730869 4.482494 3.473169 9.565375 8.394464 1.025815 2.043087 3.275270 2.168715 6.925568 5.535701 8.120494 6.440080 7.223472 6.329049 5.675809 4.040424 9.327994 7.808590 8.594181 7.723232 2.164129 2.471824 8.211038 6.226137 6.599437 6.074784 10.268378 8.599051 9.048225 8.458023 4.702152 4.277865 0.000000 3.731038 5.942548 3.473249 4.482505 8.394579 9.565469 2.043094 1.025813 2.168778 3.275262 5.535824 6.925593 6.440211 8.120516 6.329156 7.223545 4.040550 5.675790 7.808717 9.328051 7.723340 8.594281 2.471853 2.164131 6.226276 8.211027 6.074877 6.599519 8.599182 10.268432 8.458127 9.048345 4.277928 4.702189 2.915492 0.000000 4.818626 6.031392 2.691455 5.939483 7.367134 10.865287 2.095054 3.347068 2.176463 4.589058 4.990734 8.004075 6.298652 8.837522 5.007968 8.805044 4.080928 6.500029 7.331061 10.227382 6.307591 10.202725 1.099902 4.466464 6.645317 8.507501 4.309666 8.500719 8.340115 10.962586 6.675111 10.919276 2.482527 6.679298 2.485020 3.562368 0.000000 6.031624 4.818617 5.939562 2.691487 10.865436 7.367293 3.347066 2.095061 4.589119 2.176467 8.004226 4.990815 8.837713 6.298751 8.805153 5.008081 6.500183 4.080957 10.227566 7.331196 10.202841 6.307739 4.466479 1.099901 8.507727 6.645394 8.500789 4.309762 10.962793 8.340254 10.919372 6.675265 6.679346 2.482577 3.562340 2.485031 5.406597 0.000000 1.3949735 0.0468068 0.0455857 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 9845 LenP2D= 31014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.58D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1128.46024072499 -1128.17459638911 0.285644335876 -1128.70520910829 -0.530612719174 -1128.76362318846 -0.058414080170 -1128.78063755684 -0.017014368378 -1128.78522815736 -0.004590600525 -1128.78582594233 -0.000597784967 -1128.78588568053 -0.000059738206 -1128.78589552706 -0.000009846526 -1128.78585126508 0.000044261976 -1128.78585335592 -0.000002090837 -1128.78585171549 0.000001640428 -1128.78585398102 -0.000002265527 -1128.78585405447 -0.000000073449 -1128.78585405623 -0.000000001761 -1128.78585405634 -0.000000000111 -1128.78585405638 -0.000000000034 -1128.78585405635 0.000000000026 -1128.78585406 18 1.124396043998e+03 -6.222476575551e+03 2.174896275786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. 9.71966873e-05 1.42930161e-03 -1.40906092e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020977514 -0.071531913 -0.005513294 0.020940803 0.071548875 -0.005403635 0.001696702 -0.009282762 0.006812063 -0.001695777 0.009260561 0.006832927 0.008198949 0.004202190 0.008505125 -0.008192391 -0.004226536 0.008501671 -0.004661866 0.026077526 0.016747646 0.004657122 -0.026113572 0.016695977 -0.008605098 0.005227316 -0.013691017 0.008602335 -0.005199035 -0.013697644 -0.010896060 -0.005091702 -0.010489061 0.010891641 0.005114986 -0.010494090 0.010630018 -0.003235102 -0.000772235 -0.010632930 0.003265229 -0.000747406 -0.002331963 0.005825593 0.007473703 0.002333427 -0.005862820 0.007440717 0.018108891 0.076294093 0.000031011 -0.018078798 -0.076294166 -0.000080624 0.005532874 -0.001528707 -0.001918177 -0.005528806 0.001547656 -0.001913845 -0.000665615 0.003236251 0.005184890 0.000658934 -0.003255666 0.005173069 -0.007051125 -0.016993598 -0.009000179 0.007060176 0.017012356 -0.008964641 0.000844667 -0.001745500 -0.002601962 -0.000840096 0.001754313 -0.002590155 -0.003823737 0.000938250 0.000984299 0.003826531 -0.000948403 0.000978128 -0.001038710 0.000415578 0.000159658 0.001039433 -0.000418623 0.000156809 0.000323286 -0.000556478 -0.000767488 -0.000322527 0.000560986 -0.000763660 0.003156864 0.001941342 0.002426177 -0.003157234 -0.001946215 0.002420380 0.007164893 -0.005733692 -0.005100622 -0.007165861 0.005745557 -0.005089882 0.000405641 0.000959169 0.001538525 -0.000407077 -0.000963335 0.001536843 0.076294166 0.015910785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.81888332185 -1128.81889743829 -0.000014116446 -1128.81889733469 0.000000103601 -1128.81889750269 -0.000000167994 -1128.81889754431 -0.000000041625 -1128.81889754694 -0.000000002629 -1128.81889754713 -0.000000000188 -1128.81889754716 -0.000000000032 -1128.81889754714 0.000000000018 -1128.81889755 9 1.123811022247e+03 -6.019304806983e+03 2.073439549644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.744731 -18.744730 -14.086727 -14.086682 -14.080207 -14.080205 -14.045513 -14.045510 -14.012256 -14.012256 -10.015921 -10.015919 -9.999470 -9.999463 -9.951735 -9.951735 -9.950648 -9.950647 -9.948366 -9.948365 -9.938676 -9.938676 -9.927895 -9.927894 -0.993842 -0.975039 -0.967404 -0.929410 -0.919919 -0.877103 -0.877095 -0.838264 -0.790046 -0.770785 -0.749686 -0.743620 -0.707271 -0.707247 -0.641189 -0.640179 -0.603590 -0.595675 -0.586181 -0.582776 -0.565086 -0.560117 -0.551119 -0.529012 -0.502317 -0.500586 -0.483088 -0.470335 -0.453616 -0.449680 -0.449423 -0.436973 -0.436373 -0.428062 -0.409140 -0.401820 -0.400094 -0.398825 -0.396490 -0.390506 -0.370771 -0.364861 -0.360432 -0.359688 -0.341652 -0.333988 -0.332428 -0.311751 -0.275896 -0.268497 -0.264530 -0.263090 -0.260857 -0.255099 -0.254574 -0.217672 -0.217563 -0.214416 -0.211887 -0.210455 -0.175920 -0.101131 -0.096762 -0.065356 -0.065026 -0.057067 -0.028432 -0.004336 -0.000632 0.020622 0.025346 0.035414 0.053480 0.057657 0.077431 0.078647 0.092788 0.094837 0.095452 0.118661 0.128248 0.131138 0.132228 0.138822 0.139400 0.140139 0.144379 0.145565 0.156045 0.161806 0.173808 0.177446 0.189398 0.189955 0.201162 0.203946 0.228624 0.234287 0.236872 0.245918 0.247851 0.256200 0.260862 0.264099 0.264988 0.269178 0.270491 0.271429 0.285459 0.287943 0.290520 0.306922 0.307539 0.310506 0.315428 0.318379 0.325806 0.331455 0.337677 0.346997 0.351612 0.355312 0.361745 0.364443 0.368563 0.373478 0.384434 0.385794 0.387680 0.390435 0.394797 0.405282 0.406805 0.413911 0.418876 0.424265 0.430647 0.431183 0.440036 0.444426 0.445618 0.448243 0.448671 0.478930 0.485354 0.489455 0.499240 0.499815 0.519707 0.520949 0.540581 0.551683 0.576190 0.576582 0.595345 0.599326 0.601620 0.617633 0.617663 0.624543 0.626002 0.632113 0.641183 0.643246 0.653071 0.661741 0.662364 0.667260 0.700767 0.723311 0.738945 0.743731 0.765304 0.783233 0.788595 0.815483 0.826309 0.828676 0.839107 0.839680 0.854615 0.856079 0.873317 0.889219 0.912587 0.916100 0.919672 0.920808 0.936976 0.940123 0.972566 0.983322 1.005887 1.014419 1.017768 1.029605 1.054343 1.055934 1.078493 1.109473 1.127180 1.128480 1.144289 1.156482 1.159116 1.221894 1.246656 1.259742 1.270053 1.280797 1.282880 1.325589 1.327189 1.344075 1.465102 1.472514 1.472580 1.524616 1.679235 1.681386 22.276171 22.277924 22.385616 22.404011 22.495665 22.495755 22.498051 22.498390 22.586814 22.586987 22.650408 22.650467 22.701791 22.701884 31.375388 31.385276 31.401476 31.431912 31.493019 31.494128 31.499370 31.516291 41.548124 41.548814 29.117617 29.117617 22.046875 22.045851 22.045335 22.045463 22.047477 22.047753 22.046736 22.046736 15.956904 15.956910 15.956413 15.957037 15.955595 15.955596 15.954471 15.954475 15.955614 15.955614 15.954195 15.954196 15.953777 15.953777 1.977408 2.191997 2.264863 2.414728 2.405974 1.831300 1.830879 2.052167 2.050417 1.894947 1.835166 1.904368 1.671007 1.671296 1.664912 1.797893 1.700196 1.666230 1.590645 1.640988 1.533398 1.605160 1.627092 1.620580 1.333967 1.352774 1.539535 1.646263 1.530106 1.496725 1.495846 1.381133 1.393097 1.326769 1.362260 1.619715 1.508884 1.222334 1.394117 1.411674 1.155146 1.348994 2.178291 2.069594 1.460640 1.505870 1.514980 1.690169 1.496675 1.573105 1.806584 1.794762 1.852583 1.193576 1.255909 2.217139 2.213474 1.985357 2.074227 2.045260 2.032329 1.781776 1.799201 1.432569 1.428515 1.822558 2.028019 2.130552 2.123332 1.659434 1.720711 1.273788 1.868464 2.082350 1.899257 1.841061 1.368413 1.272067 1.411465 2.560781 1.947273 1.718842 1.546524 1.680993 1.323058 1.324640 1.596399 1.353184 1.771426 1.858716 1.471521 1.485510 1.098938 1.081339 1.307788 1.308409 1.918834 2.282608 1.422549 1.313276 1.330043 1.409433 1.501911 1.510469 1.619507 1.474620 0.884832 1.114329 1.289673 1.434648 1.433790 2.135715 2.245121 1.779928 1.405134 1.882397 1.532380 2.248970 2.120963 1.349378 1.609567 2.092409 1.862073 1.824213 1.770092 1.899838 1.721433 1.916190 2.520016 1.876038 2.124227 2.182374 2.274607 2.219579 2.014826 1.906995 2.554590 2.596149 2.707973 2.216602 2.127438 2.033902 2.249146 1.953992 2.944629 2.883331 2.626773 2.592670 2.639136 2.576650 2.148964 2.120781 2.761304 2.892695 2.199331 2.588734 2.694124 2.206896 2.130662 2.572195 2.588195 2.302890 2.364649 2.096706 2.313315 1.957903 1.967164 2.275381 2.677039 2.431217 2.396681 2.433329 2.491444 2.711330 2.516347 2.546497 2.631083 2.582439 2.644952 2.577034 2.657120 2.721491 2.643544 2.764828 2.806914 2.790146 2.791160 2.798222 2.771426 2.875172 2.744568 2.811451 2.815501 3.003164 3.016555 2.872694 2.764265 2.760529 2.809091 2.795178 2.725018 2.774517 2.746896 2.539860 2.538373 2.629550 3.800859 3.452333 3.568578 3.099274 3.267775 2.783213 2.750125 3.758118 3.910211 3.555177 3.554690 3.898916 5.148099 5.148460 57.413164 57.412979 57.401290 57.399539 57.405824 57.405757 57.405767 57.405744 57.394329 57.394354 57.397160 57.397157 57.383606 57.383624 80.097785 80.079387 80.096364 80.068870 80.065329 80.069849 80.051808 80.046507 105.844797 105.844758 1.123811022247D+03 PT7206.700S 2018-04-26T09:47:32.000+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 O O N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.166925 -0.166963 -0.400312 -0.400373 0.005153 0.005158 -0.281787 -0.281779 0.057246 0.057262 0.276640 0.276685 -0.325027 -0.324996 -0.336566 -0.336673 0.133038 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AuxInfo=1/0/N:13,15,14,16,19,21,20,22,23,24,11,12,17,18,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.2,20.2,23.1,24.1/rA:38O1O1NNN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4;;;s11;s12;s11;s12;s1s3s11;s2s4s12;s5s13;s6s14;s5s15;s6s16;s7s9;s8s10;s13;s14;s15;s16;s19;s20;s21;s22;s3;s4;s7;s8;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000275131 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H14N8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2021999999998 0 1 AuxInfo=1/0/N:13,15,14,16,19,21,20,22,23,24,11,12,17,18,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.2,20.2,23.1,24.1/rA:38O1O1NNN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4;;;s11;s12;s11;s12;s1s3s11;s2s4s12;s5s13;s6s14;s5s15;s6s16;s7s9;s8s10;s13;s14;s15;s16;s19;s20;s21;s22;s3;s4;s7;s8;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-858.inp" -scrdir="/scratch/" chk=000275131-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 000275131 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 16 16 14 14 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000075 0.000025 0.090298 0.027601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.2353695135 268 632 268 85 85 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 38 38 38 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 0 312.2021999999998 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2.431257 10.650920 2.443625 9.812791 2.861550 14.962596 6.005512 6.266501 3.739299 8.459010 0.000000 10.651104 2.431251 9.812751 2.443642 14.962514 2.861555 6.266431 6.005520 8.458995 3.739300 12.194854 0.000000 2.877757 11.815103 3.698250 10.837420 2.449845 15.969868 7.165871 7.265927 4.881086 9.516682 1.417326 13.250053 0.000000 11.815271 2.877733 10.837346 3.698276 15.969701 2.449846 7.265846 7.165877 9.516645 4.881092 13.250002 1.417327 14.329567 0.000000 3.707681 10.933681 2.940478 10.352956 2.450354 15.476274 6.409194 6.920056 4.311965 8.973435 1.419806 12.659905 2.428320 13.654530 0.000000 10.933950 3.707678 10.352985 2.940499 15.476328 2.450354 6.920017 6.409239 8.973475 4.311977 12.660007 1.419803 13.654702 2.428315 13.211918 0.000000 1.264636 9.362589 1.397372 8.381359 4.369146 13.525046 4.701736 4.812565 2.405970 7.048774 1.509561 10.787631 2.504044 11.879783 2.594541 11.207898 0.000000 9.362701 1.264636 8.381284 1.397373 13.524908 4.369148 4.812479 4.701709 7.048725 2.405955 10.787576 1.509559 11.879759 2.504040 11.207760 2.594542 9.411530 0.000000 4.276870 13.045216 4.858558 12.169033 1.368962 17.312418 8.407104 8.604237 6.137100 10.830200 2.439328 14.566637 1.410754 15.620465 2.766391 15.005419 3.803835 13.172058 0.000000 13.045443 4.276845 12.168991 4.858594 17.312302 1.368960 8.604171 8.407138 10.830193 6.137118 14.566634 2.439330 15.620530 1.410755 15.005279 2.766387 13.172128 3.803834 16.930348 0.000000 4.852296 12.289052 4.335998 11.760191 1.365892 16.879752 7.801943 8.328731 5.716074 10.378582 2.441589 14.057039 2.765114 15.032386 1.413482 14.622801 3.863125 12.597410 2.328903 16.390938 0.000000 12.289366 4.852286 11.760236 4.336028 16.879830 1.365892 8.328697 7.802007 10.378639 5.716096 14.057168 2.441590 15.032602 2.765111 14.622811 1.413481 12.597578 3.863125 16.391119 2.328900 16.034151 0.000000 4.098922 5.893132 2.335115 5.384762 7.403209 10.461739 1.374306 2.373012 1.320880 3.997345 4.776700 7.621248 6.008226 8.580427 5.079337 8.289450 3.605443 6.150972 7.180037 9.936665 6.458386 9.699327 0.000000 5.893310 4.098886 5.384805 2.335130 10.461800 7.403296 2.373003 1.374309 3.997384 1.320880 7.621334 4.776735 8.580540 6.008271 8.289492 5.079395 6.151077 3.605443 9.936762 7.180107 9.699365 6.458465 3.617548 0.000000 2.559264 11.826656 4.005307 10.672254 3.436284 15.752088 7.220880 7.125299 4.976693 9.403717 2.172079 13.102013 1.093874 14.215244 3.421942 13.431466 2.677861 11.787618 2.191763 15.465826 3.858688 14.781906 6.195828 8.373498 0.000000 11.826760 2.559231 10.672128 4.005328 15.751816 3.436285 7.125197 7.220861 9.403639 4.976691 13.101884 2.172080 14.215152 1.093875 13.431215 3.421937 11.787579 2.677854 15.465657 2.191765 14.781596 3.858687 8.373350 6.195857 14.159801 0.000000 4.083577 10.251759 2.720224 9.828539 3.417489 14.896721 5.869678 6.537074 3.987168 8.449646 2.207718 12.066091 3.442081 13.025970 1.096289 12.665976 2.878659 10.598841 3.859962 14.387882 2.165997 14.078484 4.529915 7.886904 4.357142 12.771389 0.000000 10.252045 4.083586 9.828602 2.720230 14.896855 3.417486 6.537048 5.869727 8.449709 3.987175 12.066241 2.207714 13.026193 3.442076 12.666041 1.096289 10.599010 2.878663 14.388088 3.859956 14.078554 2.165992 7.886889 4.529961 12.771680 4.357137 12.156472 0.000000 4.960148 13.965827 5.827668 13.006515 2.091027 18.131287 9.328444 9.438704 7.052660 11.689742 3.440167 15.418748 2.184173 16.486663 3.861335 15.819781 4.686647 14.048419 1.095459 17.779112 3.303634 17.191312 8.141068 10.743518 2.544048 16.353412 4.953986 15.182567 0.000000 13.966042 4.960118 13.006452 5.827705 18.131116 2.091026 9.438630 9.328475 11.689721 7.052677 15.418713 3.440169 16.486695 2.184174 15.819597 3.861330 14.048469 4.686643 17.779068 1.095459 17.191076 3.303632 10.743406 8.141140 16.353555 2.544049 15.182316 4.953980 18.636097 0.000000 5.830194 12.677338 5.034720 12.312946 2.089659 17.383593 8.332757 8.983596 6.386472 10.929939 3.442383 14.545478 3.860485 15.475717 2.185362 15.162318 4.771467 13.069187 3.305195 16.848439 1.095925 16.575202 6.974227 10.345917 4.953753 15.177861 2.499277 14.650902 4.173060 17.619677 0.000000 12.677695 5.830186 12.313026 5.034746 17.383753 2.089661 8.983573 8.332834 10.930022 6.386493 14.545664 3.442382 15.476004 3.860483 15.162385 2.185361 13.069399 4.771467 16.848702 3.305194 16.575273 1.095926 10.345899 6.974310 15.178243 4.953752 14.650880 2.499269 17.620004 4.173060 17.146560 0.000000 3.248335 8.401823 1.027853 7.937880 4.902751 13.032188 3.936417 4.652077 2.109519 6.549141 2.574894 10.192536 3.921429 11.133125 2.582150 10.838927 2.103653 8.719186 4.866077 12.498581 3.917410 12.250588 2.571366 6.007684 4.449378 10.876258 2.127581 10.384912 5.897652 13.285559 4.456458 12.863371 0.000000 8.402063 3.248340 7.937931 1.027853 13.032268 4.902845 4.652059 3.936441 6.549191 2.109519 10.192649 2.574945 11.133286 3.921499 10.838970 2.582208 8.719324 2.103667 12.498718 4.866165 12.250627 3.917489 6.007673 2.571391 10.876474 4.449438 10.384912 2.127599 13.285726 5.897744 12.863373 4.456527 8.504205 0.000000 5.942627 3.730869 4.482493 3.473168 9.565374 8.394465 1.025815 2.043086 3.275270 2.168714 6.925567 5.535701 8.120493 6.440080 7.223471 6.329049 5.675809 4.040424 9.327993 7.808591 8.594180 7.723232 2.164129 2.471824 8.211037 6.226137 6.599437 6.074783 10.268378 8.599052 9.048225 8.458023 4.702152 4.277864 0.000000 3.731037 5.942548 3.473249 4.482504 8.394579 9.565469 2.043094 1.025814 2.168779 3.275261 5.535824 6.925592 6.440211 8.120516 6.329156 7.223546 4.040550 5.675790 7.808717 9.328051 7.723340 8.594281 2.471854 2.164132 6.226276 8.211026 6.074877 6.599518 8.599182 10.268432 8.458126 9.048346 4.277927 4.702189 2.915492 0.000000 4.818625 6.031391 2.691454 5.939483 7.367134 10.865287 2.095054 3.347068 2.176462 4.589058 4.990733 8.004075 6.298652 8.837521 5.007967 8.805045 4.080927 6.500029 7.331061 10.227383 6.307590 10.202725 1.099901 4.466465 6.645317 8.507501 4.309666 8.500718 8.340115 10.962587 6.675111 10.919277 2.482527 6.679298 2.485020 3.562367 0.000000 6.031623 4.818617 5.939562 2.691487 10.865436 7.367293 3.347066 2.095061 4.589120 2.176467 8.004226 4.990815 8.837713 6.298751 8.805152 5.008082 6.500184 4.080957 10.227567 7.331196 10.202841 6.307739 4.466479 1.099901 8.507727 6.645393 8.500789 4.309761 10.962794 8.340255 10.919372 6.675266 6.679346 2.482577 3.562340 2.485031 5.406598 0.000000 C14H14N8O2 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 0 312.2021999999998 AuxInfo=1/0/N:13,15,14,16,19,21,20,22,23,24,11,12,17,18,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,19.2,20.2,23.1,24.1/rA:38O1O1NNN2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s3;s4;;;s11;s12;s11;s12;s1s3s11;s2s4s12;s5s13;s6s14;s5s15;s6s16;s7s9;s8s10;s13;s14;s15;s16;s19;s20;s21;s22;s3;s4;s7;s8;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3949736 0.0468068 0.0455857 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= 14878 NPrTT= 77574 LenC2= 9845 LenP2D= 31014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.58D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1128.44728503293 -1126.99901366221 1.448271370716 -1128.01446798034 -1.015454318127 -1128.78138031791 -0.766912337571 -1128.80196091619 -0.020580598276 -1128.81471951866 -0.012758602475 -1128.81821603947 -0.003496520805 -1128.81861786410 -0.000401824635 -1128.81875906532 -0.000141201217 -1128.81876660204 -0.000007536718 -1128.81876776232 -0.000001160282 -1128.81888381946 -0.000116057136 -1128.81888507291 -0.000001253456 -1128.81888463958 0.000000433330 -1128.81888512546 -0.000000485880 -1128.81888513728 -0.000000011823 -1128.81888513780 -0.000000000514 -1128.81888513789 -0.000000000096 -1128.81888513791 -0.000000000016 -1128.81888514 19 1.123811149345e+03 -6.019304951287e+03 2.073439547291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 540000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.81D+03 3.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.87D+02 4.03D+00. 114 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.84D+00 1.70D-01. 114 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.49D-03 7.00D-03. 100 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.66D-07 7.81D-05. 21 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.23D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.41D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 579 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 579.564 -15.256 205.374 -0.003 0.000 100.602 895.926 -78.902 491.450 -0.009 0.000 167.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3045.400S 2018-04-26T10:00:21.000+02:00 -18.74473 -18.74473 -14.08673 -14.08668 -14.08021 -14.08021 -14.04551 -14.04551 -14.01225 -14.01225 -10.01592 -10.01592 -9.99947 -9.99947 -9.95173 -9.95173 -9.95065 -9.95065 -9.94836 -9.94836 -9.93867 -9.93867 -9.92789 -9.92789 -0.99384 -0.97504 -0.96741 -0.92941 -0.91992 -0.87710 -0.87709 -0.83826 -0.79005 -0.77079 -0.74969 -0.74362 -0.70727 -0.70725 -0.64119 -0.64018 -0.60359 -0.59568 -0.58618 -0.58278 -0.56509 -0.56012 -0.55112 -0.52901 -0.50232 -0.50058 -0.48309 -0.47033 -0.45362 -0.44968 -0.44942 -0.43697 -0.43637 -0.42806 -0.40914 -0.40182 -0.40010 -0.39883 -0.39649 -0.39051 -0.37077 -0.36486 -0.36043 -0.35969 -0.34165 -0.33399 -0.33243 -0.31175 -0.27590 -0.26850 -0.26453 -0.26309 -0.26086 -0.25510 -0.25458 -0.21767 -0.21756 -0.21442 -0.21189 -0.21046 -0.17592 -0.10113 -0.09676 -0.06536 -0.06503 -0.05707 -0.02843 -0.00434 -0.00063 0.02062 0.02534 0.03541 0.05348 0.05766 0.07743 0.07864 0.09278 0.09484 0.09545 0.11866 0.12825 0.13114 0.13222 0.13882 0.13940 0.14014 0.14438 0.14556 0.15604 0.16181 0.17380 0.17743 0.18939 0.18995 0.20115 0.20393 0.22862 0.23428 0.23686 0.24592 0.24785 0.25618 0.26084 0.26409 0.26497 0.26916 0.27049 0.27143 0.28541 0.28794 0.29052 0.30691 0.30753 0.31051 0.31543 0.31838 0.32578 0.33146 0.33768 0.34699 0.35161 0.35531 0.36174 0.36447 0.36860 0.37347 0.38442 0.38579 0.38768 0.39043 0.39479 0.40529 0.40681 0.41390 0.41888 0.42427 0.43065 0.43118 0.44004 0.44442 0.44561 0.44822 0.44866 0.47893 0.48536 0.48946 0.49923 0.49981 0.51971 0.52095 0.54058 0.55170 0.57620 0.57659 0.59535 0.59933 0.60162 0.61764 0.61766 0.62455 0.62601 0.63213 0.64119 0.64327 0.65308 0.66175 0.66237 0.66726 0.70077 0.72331 0.73895 0.74374 0.76531 0.78325 0.78861 0.81548 0.82630 0.82868 0.83910 0.83968 0.85462 0.85605 0.87333 0.88921 0.91259 0.91610 0.91967 0.92081 0.93698 0.94011 0.97257 0.98334 1.00590 1.01442 1.01778 1.02961 1.05434 1.05594 1.07849 1.10945 1.12719 1.12847 1.14430 1.15648 1.15911 1.22191 1.24668 1.25974 1.27004 1.28080 1.28287 1.32559 1.32719 1.34409 1.46510 1.47251 1.47258 1.52462 1.67925 1.68141 22.27617 22.27792 22.38562 22.40401 22.49567 22.49576 22.49805 22.49839 22.58681 22.58699 22.65041 22.65047 22.70179 22.70188 31.37539 31.38528 31.40148 31.43191 31.49302 31.49413 31.49937 31.51629 41.54812 41.54881 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 O O N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.246780 -0.246782 -0.413331 -0.413337 -0.003082 -0.003081 -0.273375 -0.273376 -0.041716 -0.041719 0.276518 0.276516 -0.287731 -0.287726 -0.310533 -0.310529 0.187437 0.187446 -0.322446 -0.322448 -0.329261 -0.329262 -0.127314 -0.127310 0.272557 0.272558 0.217448 0.217444 0.246830 0.246830 0.243174 0.243174 0.293905 0.293903 0.389529 0.389524 0.228172 0.228174 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 O O N N N N N N N N C C C C C C C C C C C C C C -0.246780 -0.246782 -0.119426 -0.119434 -0.003082 -0.003081 0.116154 0.116148 -0.041716 -0.041719 0.276518 0.276516 -0.015173 -0.015169 -0.093086 -0.093085 0.187437 0.187446 -0.075616 -0.075618 -0.086087 -0.086088 0.100858 0.100864 0.00000 -1.75251201e-04 -1.03260764e-04 4.88594845e-02 5.79563852e+02 -1.52561236e+01 2.05373711e+02 -3.35789570e-03 4.10409765e-04 1.00602405e+02 -10.7450 -3.2475 -1.0042 -0.0012 -0.0010 0.0008 8.0299 15.5368 18.5591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9529 15.5137 18.5478 36.0863 42.0119 44.4440 56.1006 86.2799 95.1097 101.5985 117.3467 170.8406 171.3990 232.2875 234.4853 281.2019 292.1480 300.3926 319.1773 345.7177 360.7288 364.5607 364.9667 368.1650 391.5268 426.3033 426.6220 497.6797 503.0675 513.8479 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