Gaussian 09 GINC-KIMIK2026 CBGUSER 000281963 EM64L-G09RevD.01 25-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 212.11799999999988 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13511.inp" -scrdir="/scratch/" chk=000281963.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281963 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 9 11 10 12 8 9 17 18 10 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.3687 1.468 1.3687 1.468 1.2148 1.2148 1.4094 1.502 1.4319 1.502 1.4319 1.5331 1.5341 1.1069 1.1084 1.5341 1.1069 1.1084 1.1137 1.1157 1.1137 1.1157 1.5133 1.1065 1.1042 1.5133 1.1064 1.1042 1.0964 1.1017 1.0971 1.0964 1.1017 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 9 5 5 10 8 8 8 9 9 17 7 7 7 10 10 19 5 5 5 7 7 21 6 6 6 8 8 23 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 11 11 10 12 12 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.4201 116.4186 115.3769 115.6996 115.5266 115.3761 115.7002 115.5252 110.823 110.3238 110.1414 109.6793 110.0404 105.7104 110.8231 110.3236 110.1412 109.679 110.0409 105.7105 112.4604 106.4619 108.1285 111.2036 111.2468 107.0612 112.4607 106.463 108.1281 111.2031 111.2475 107.06 124.5165 112.1957 123.0441 124.5152 112.1989 123.0426 110.2712 99.8463 108.6103 113.4514 112.8182 111.0061 110.2671 99.8487 108.612 113.4522 112.818 111.0057 111.4414 111.0211 111.6851 107.3946 107.7923 107.2922 111.4419 111.0212 111.6837 107.3962 107.792 107.2916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 9 9 11 11 6 6 6 11 11 11 6 6 9 9 5 5 5 12 12 12 5 5 10 10 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 6 6 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 15 25 26 4 6 16 27 28 10 12 10 12 7 21 22 7 21 22 1 3 1 3 8 23 24 8 23 24 2 4 2 4 10 19 20 10 19 20 10 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -4.3461 170.1162 75.6924 -164.658 -48.4045 -4.3596 170.1072 75.7167 -164.6332 -48.3783 -48.3396 90.9103 90.9126 -129.8375 49.3504 -72.6724 172.5777 -89.9731 148.004 33.2541 16.6165 -168.8264 155.8073 -29.6357 49.3503 -72.6728 172.5785 -89.9717 148.0052 33.2564 16.5684 -168.8702 155.757 -29.6815 52.7491 174.4217 -69.2571 174.4222 -63.9052 52.416 -69.2566 52.4161 168.7373 -51.224 68.0696 -172.6892 -173.2745 -53.981 65.2603 70.8407 -169.8658 -50.6246 -51.2242 68.0706 -172.6897 -173.2744 -53.9796 65.2601 70.8405 -169.8647 -50.6249 171.8582 -68.4722 51.2305 60.8236 -179.5068 -59.8041 -66.5086 53.161 172.8637 171.8282 -68.4997 51.2014 60.7926 -179.5353 -59.8341 -66.5396 53.1325 172.8336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8067 LenP2D= 26286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.03D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00519 0.00540 0.00589 0.00590 0.00659 0.00792 0.00894 0.01270 0.01440 0.01630 0.02103 0.02170 0.02633 0.02834 0.03497 0.04314 0.04535 0.04908 0.05058 0.05111 0.05220 0.05512 0.05588 0.05700 0.05806 0.05817 0.05833 0.05857 0.05961 0.07373 0.07852 0.08035 0.08081 0.08169 0.08890 0.08928 0.10805 0.11604 0.11673 0.12093 0.13780 0.13868 0.15350 0.15791 0.16000 0.16000 0.16001 0.16032 0.16211 0.16454 0.21162 0.22081 0.22794 0.24158 0.24514 0.24999 0.25000 0.25002 0.25286 0.26109 0.27632 0.28281 0.28320 0.28623 0.30972 0.31017 0.31332 0.31559 0.32002 0.32089 0.32209 0.32235 0.32762 0.32770 0.32934 0.32936 0.32979 0.33006 0.33209 0.33223 0.33493 0.33544 0.34002 0.34006 0.34071 0.34084 0.35863 0.36011 0.38873 0.40722 0.43533 0.51221 0.51470 0.87532 0.97717 RFO step: Lambda=-1.64615000D-06. 1 2 3 0.00252776 0.00000446 0.00000000 0.00002567 0.00002562 0.00002562 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 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 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 2.63689 2.81957 2.63690 2.81956 2.38141 2.38141 2.65667 2.79514 2.62937 2.79514 2.62940 2.93149 2.92922 2.08993 2.09338 2.92926 2.08993 2.09338 2.09215 2.08079 2.09214 2.08079 2.89371 2.08224 2.08655 2.89370 2.08224 2.08655 2.09037 2.08425 2.08619 2.09037 2.08425 2.08619 2.00725 2.00726 2.00139 2.13306 2.12931 2.00131 2.13298 2.12930 1.93945 1.92658 1.91558 1.90907 1.89850 1.87327 1.93947 1.92661 1.91557 1.90907 1.89846 1.87326 1.90705 1.89335 1.87529 1.93384 1.95357 1.89893 1.90714 1.89326 1.87526 1.93383 1.95359 1.89893 2.18186 1.94582 2.15537 2.18191 1.94580 2.15544 1.93806 1.80331 1.89607 1.95581 1.94141 1.92389 1.93808 1.80331 1.89602 1.95580 1.94144 1.92390 1.91576 1.93027 1.93511 1.88858 1.88814 1.90488 1.91574 1.93032 1.93511 1.88856 1.88814 1.90486 -0.00942 3.11506 1.48699 -2.69644 -0.65339 -0.01311 3.11950 1.48733 -2.69611 -0.65308 -1.03023 1.90377 1.90463 -1.44455 0.96406 -1.14595 3.08707 -1.97129 2.20189 0.15172 0.06650 -3.09190 2.98633 -0.17207 0.96383 -1.14618 3.08691 -1.97065 2.20253 0.15242 0.06317 -3.08724 2.98207 -0.16835 0.90710 3.02840 -1.19345 3.02835 -1.13353 0.92780 -1.19350 0.92780 2.98913 -0.90228 1.18289 -2.97727 -3.03373 -0.94857 1.17446 1.20840 -2.98962 -0.86659 -0.90212 1.18300 -2.97714 -3.03363 -0.94851 1.17453 1.20854 -2.98953 -0.86649 3.05390 -1.14670 0.96884 1.04714 3.12972 -1.03792 -1.11535 0.96723 3.08278 3.05391 -1.14670 0.96886 1.04714 3.12971 -1.03791 -1.11536 0.96721 3.08277 0.00000 0.00001 -0.00002 0.00004 -0.00004 -0.00005 -0.00018 -0.00002 -0.00021 0.00000 -0.00023 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00009 0.00010 -0.00001 -0.00007 0.00008 0.00003 -0.00012 0.00009 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00006 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00008 0.00000 -0.00001 -0.00001 0.00019 -0.00022 0.00001 0.00000 0.00001 0.00004 0.00007 0.00004 0.00007 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00011 -0.00004 0.00010 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00022 -0.00018 0.00024 -0.00017 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00028 0.00014 0.00027 0.00016 -0.00007 -0.00007 -0.00041 -0.00019 -0.00060 -0.00018 -0.00060 -0.00021 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00018 -0.00001 0.00018 -0.00010 -0.00007 -0.00001 -0.00011 -0.00007 -0.00001 0.00001 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0.00001 0.00023 -0.00001 0.00004 0.00026 0.00002 -0.00003 0.00019 -0.00005 0.00018 0.00001 -0.00024 0.00044 0.00026 0.00001 0.00026 0.00008 -0.00017 0.00015 -0.00003 -0.00026 0.00039 0.00021 -0.00001 0.00024 0.00006 -0.00017 -0.00029 -0.00014 -0.00029 -0.00012 0.00011 0.00011 0.00034 0.00018 0.00038 0.00019 0.00036 0.00009 -0.00006 0.00003 -0.00002 -0.00007 0.00003 -0.00002 0.00003 -0.00018 0.00003 -0.00018 0.00006 0.00009 0.00001 0.00006 0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00023 -0.00022 -0.00017 0.00022 -0.00017 -0.00013 0.00020 -0.00014 0.00001 -0.00010 -0.00003 0.00013 -0.00003 0.00001 0.00001 -0.00009 -0.00002 0.00011 -0.00002 0.00001 -0.00002 -0.00025 -0.00027 0.00013 0.00031 0.00008 -0.00006 -0.00021 -0.00026 0.00012 0.00030 0.00009 -0.00013 -0.00007 0.00023 -0.00015 -0.00009 0.00022 0.00062 -0.00005 -0.00029 -0.00001 -0.00015 -0.00013 0.00061 -0.00005 -0.00026 -0.00001 -0.00014 -0.00014 -0.00051 0.00033 -0.00014 0.00023 -0.00011 0.00019 -0.00051 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0.00000 0.00005 0.00006 -0.00002 -0.00005 0.00004 0.00007 -0.00008 0.00009 -0.00007 -0.00007 -0.00003 0.00014 -0.00001 0.00005 -0.00008 -0.00007 -0.00002 0.00011 0.00000 0.00006 0.00016 -0.00015 -0.00015 0.00005 -0.00006 0.00014 0.00007 -0.00007 -0.00011 0.00004 -0.00008 0.00015 0.00010 0.00005 -0.00008 0.00003 0.00002 -0.00012 0.00015 0.00001 -0.00001 -0.00006 -0.00009 0.00000 0.00013 0.00002 0.00005 -0.00007 -0.00010 -0.00002 -0.00018 0.00001 0.00001 0.00009 -0.00001 0.00008 -0.00021 0.00004 0.00001 0.00009 -0.00002 0.00010 -0.00215 0.00302 -0.00083 -0.00081 -0.00081 0.00315 -0.00302 -0.00037 -0.00037 -0.00036 0.00034 0.00080 0.00018 0.00064 -0.00023 -0.00029 -0.00029 -0.00005 -0.00012 -0.00012 -0.00236 0.00272 -0.00254 0.00254 -0.00006 -0.00010 -0.00018 -0.00049 -0.00054 -0.00061 0.00269 -0.00337 0.00317 -0.00288 0.00011 0.00015 0.00017 0.00019 0.00023 0.00025 0.00019 0.00023 0.00025 -0.00003 -0.00008 0.00009 0.00001 -0.00004 0.00013 -0.00012 -0.00017 -0.00001 -0.00013 -0.00014 0.00002 -0.00007 -0.00008 0.00008 -0.00020 -0.00022 -0.00006 -0.00013 -0.00013 -0.00001 -0.00020 -0.00020 -0.00008 -0.00010 -0.00010 0.00002 -0.00017 -0.00018 -0.00002 -0.00024 -0.00024 -0.00009 -0.00009 -0.00009 0.00006 2.63687 2.81958 2.63687 2.81960 2.38145 2.38144 2.65656 2.79512 2.62915 2.79513 2.62916 2.93140 2.92921 2.08994 2.09336 2.92923 2.08994 2.09336 2.09217 2.08078 2.09216 2.08078 2.89366 2.08226 2.08655 2.89365 2.08226 2.08654 2.09037 2.08421 2.08619 2.09037 2.08422 2.08619 2.00729 2.00732 2.00137 2.13301 2.12935 2.00139 2.13290 2.12940 1.93937 1.92651 1.91554 1.90921 1.89849 1.87332 1.93939 1.92654 1.91555 1.90918 1.89846 1.87332 1.90721 1.89321 1.87514 1.93388 1.95351 1.89906 1.90721 1.89320 1.87514 1.93387 1.95351 1.89908 2.18196 1.94587 2.15529 2.18194 1.94582 2.15532 1.93821 1.80332 1.89606 1.95576 1.94132 1.92390 1.93820 1.80333 1.89608 1.95573 1.94134 1.92388 1.91558 1.93028 1.93511 1.88867 1.88813 1.90497 1.91553 1.93036 1.93512 1.88864 1.88813 1.90495 -0.01157 3.11808 1.48616 -2.69725 -0.65420 -0.00996 3.11648 1.48696 -2.69648 -0.65344 -1.02988 1.90457 1.90482 -1.44391 0.96384 -1.14624 3.08678 -1.97134 2.20177 0.15160 0.06413 -3.08918 2.98378 -0.16953 0.96378 -1.14628 3.08672 -1.97114 2.20199 0.15181 0.06586 -3.09061 2.98524 -0.17123 0.90721 3.02855 -1.19328 3.02854 -1.13331 0.92805 -1.19331 0.92803 2.98939 -0.90231 1.18281 -2.97718 -3.03372 -0.94860 1.17459 1.20827 -2.98980 -0.86660 -0.90224 1.18286 -2.97712 -3.03369 -0.94859 1.17461 1.20833 -2.98975 -0.86655 3.05377 -1.14683 0.96883 1.04693 3.12951 -1.03801 -1.11544 0.96713 3.08280 3.05374 -1.14688 0.96883 1.04691 3.12947 -1.03800 -1.11545 0.96712 3.08283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000055 0.009428 0.002528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.140348e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 9 11 10 12 8 9 17 18 10 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.3954 1.4921 1.3954 1.492 1.2602 1.2602 1.4058 1.4791 1.3914 1.4791 1.3914 1.5513 1.5501 1.1059 1.1078 1.5501 1.1059 1.1078 1.1071 1.1011 1.1071 1.1011 1.5313 1.1019 1.1042 1.5313 1.1019 1.1042 1.1062 1.1029 1.104 1.1062 1.1029 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 9 5 5 10 8 8 8 9 9 17 7 7 7 10 10 19 5 5 5 7 7 21 6 6 6 8 8 23 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 9 11 11 10 12 12 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.0067 115.0073 114.671 122.2154 122.0007 114.6669 122.2107 122.0001 111.1222 110.3848 109.7545 109.3815 108.776 107.3303 111.1234 110.3865 109.7541 109.3818 108.7735 107.3296 109.2656 108.4812 107.4462 110.8006 111.9313 108.8006 109.2713 108.4761 107.4443 110.8003 111.9326 108.8006 125.0113 111.4873 123.4937 125.0143 111.486 123.4976 111.0424 103.322 108.6366 112.0597 111.2347 110.2309 111.0436 103.322 108.6342 112.0589 111.236 110.2314 109.765 110.5963 110.8735 108.2077 108.1825 109.1417 109.764 110.5993 110.8739 108.2063 108.1827 109.1403 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 11 11 11 14 14 12 12 12 9 9 11 11 6 6 6 11 11 11 6 6 9 9 5 5 5 12 12 12 5 5 10 10 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 6 6 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 15 25 26 4 6 16 27 28 10 12 10 12 7 21 22 7 21 22 1 3 1 3 8 23 24 8 23 24 2 4 2 4 10 19 20 10 19 20 10 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -0.5395 178.48 85.1983 -154.4946 -37.4368 -0.7513 178.734 85.2174 -154.4759 -37.4184 -59.0276 109.0782 109.1275 -82.7667 55.2366 -65.6579 176.876 -112.9467 126.1588 8.6927 3.81 -177.153 171.1039 -9.8591 55.2235 -65.671 176.8667 -112.9101 126.1954 8.7331 3.6194 -176.886 170.8599 -9.6455 51.973 173.5143 -68.3799 173.5119 -64.9467 53.159 -68.3824 53.159 171.2647 -51.6966 67.7746 -170.5847 -173.8201 -54.3489 67.2918 69.236 -171.2928 -49.6521 -51.6874 67.7809 -170.5777 -173.8141 -54.3457 67.2957 69.244 -171.2877 -49.6463 174.9757 -65.7013 55.5106 59.9965 179.3195 -59.4685 -63.9046 55.4184 176.6303 174.9764 -65.7012 55.5113 59.9969 179.3194 -59.4681 -63.9053 55.4172 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.935346 0.000000 2.287713 4.531723 0.000000 4.531232 2.287702 5.753875 0.000000 2.324767 2.586202 2.328766 3.536568 0.000000 2.586267 2.324814 3.536522 2.328744 1.409384 0.000000 4.261916 4.462286 3.694768 4.648474 2.523877 2.920044 0.000000 4.462839 4.261393 4.648111 3.695171 2.920036 2.523881 1.533087 0.000000 3.649223 3.393655 2.826796 4.293615 1.501950 2.461023 1.534115 2.525076 0.000000 3.394185 3.649078 4.293321 2.826930 2.461014 1.501951 2.525076 1.534115 2.916733 0.000000 1.368737 3.638326 1.214822 4.620253 1.431894 2.405614 3.315932 3.907866 2.481878 3.272973 0.000000 3.638084 1.368744 4.620390 1.214818 2.405621 1.431892 3.907848 3.315902 3.272969 2.481859 3.534359 0.000000 1.468048 5.203436 2.729800 5.895272 3.672717 4.052579 5.481230 5.813212 4.879471 4.768907 2.411792 5.038892 0.000000 5.203127 1.468047 5.895740 2.729759 4.052503 3.672726 5.812796 5.480846 4.768519 4.879370 5.039007 2.411778 6.363681 0.000000 2.446393 6.360974 3.080759 6.844020 4.389764 4.815793 5.579570 6.014266 5.310841 5.141811 3.070013 6.025058 1.513347 7.632471 0.000000 6.360881 2.446333 6.844733 3.080982 4.816024 4.389894 6.014056 5.579232 5.141809 5.310716 6.025415 3.070158 7.632623 1.513348 8.795089 0.000000 5.322886 5.178968 4.478013 5.409832 3.469847 3.920817 1.106864 2.180428 2.173088 3.487378 4.282167 4.729958 6.500510 6.436295 6.533691 6.425790 0.000000 4.052415 5.180926 3.392989 5.346314 2.872477 3.362028 1.108405 2.179259 2.178871 2.852036 3.181732 4.585241 5.077509 6.600054 4.898952 6.960042 1.765818 0.000000 5.179679 5.322397 5.409366 4.478402 3.920807 3.469849 2.180427 1.106865 3.487378 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AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168701 0.000000 2.356465 4.141003 0.000000 4.142697 2.356501 5.660675 0.000000 2.303355 2.655277 2.336519 3.613865 0.000000 2.655513 2.303356 3.613950 2.336574 1.405848 0.000000 4.503089 4.699689 3.949682 4.890111 2.470531 2.878252 0.000000 4.701853 4.501116 4.891829 3.947775 2.878180 2.470633 1.551275 0.000000 3.700529 3.619694 2.884621 4.513162 1.479125 2.429023 1.550075 2.557775 0.000000 3.622096 3.700233 4.514834 2.884408 2.428965 1.479123 2.557812 1.550096 2.954034 0.000000 1.395381 3.174374 1.260187 4.452498 1.391403 2.449086 3.510175 4.092764 2.510990 3.445902 0.000000 3.173058 1.395387 4.451286 1.260185 2.449045 1.391420 4.092510 3.509993 3.445549 2.510995 3.281881 0.000000 1.492054 4.348711 2.767715 5.462071 3.665368 4.147370 5.771716 6.108577 4.939503 5.041137 2.435883 4.560402 0.000000 4.350658 1.492049 5.460806 2.767808 4.147110 3.665426 6.105043 5.768398 5.037448 4.939120 4.562752 2.435891 5.310258 0.000000 2.492344 5.637716 3.318218 6.426215 4.405844 4.906779 6.043323 6.436057 5.523477 5.434504 3.203927 5.594608 1.531283 6.706994 0.000000 5.638347 2.492353 6.423067 3.317025 4.904570 4.404206 6.428515 6.036087 5.427877 5.520160 5.595204 3.204138 6.706034 1.531278 8.073030 0.000000 5.542372 5.491312 4.710599 5.712992 3.423325 3.866431 1.105943 2.196530 2.182577 3.517079 4.450551 4.963092 6.776524 6.832627 7.034206 6.958334 0.000000 4.389350 5.298397 3.750794 5.489039 2.783113 3.322957 1.107767 2.189804 2.176065 2.870321 3.451191 4.673418 5.493156 6.761279 5.493352 7.265723 1.783294 0.000000 5.494248 5.540685 5.715416 4.708965 3.866344 3.423399 2.196553 1.105944 3.517063 2.182600 4.963433 4.450429 6.837710 6.773579 6.967941 7.026908 2.574834 2.491190 0.000000 5.299571 4.386293 5.489823 3.747568 3.322938 2.783264 2.189801 1.107769 2.870259 2.176052 4.673553 3.450878 6.763107 5.487759 7.271633 5.483949 2.491158 3.100500 1.783289 0.000000 4.350441 3.381260 3.648621 4.367396 2.109909 2.733151 2.201656 2.879820 1.107118 3.391985 3.247859 3.366204 5.630929 4.633660 6.404079 4.738219 2.497626 3.099374 3.901177 2.752248 0.000000 3.923219 4.265710 2.405932 5.479796 2.092086 3.340144 2.211361 3.522168 1.101104 3.922797 2.555462 4.332180 4.914089 5.661194 5.416307 6.104078 2.594256 2.475633 4.367464 3.901900 1.795518 0.000000 3.385181 4.351283 4.370237 3.649699 2.733105 2.109839 2.879909 2.201668 3.392077 1.107115 3.366777 3.248004 4.639924 5.632519 4.747324 6.402481 3.901247 2.752380 2.497626 3.099358 4.090412 4.167643 0.000000 4.267726 3.923007 5.481101 2.405708 3.340086 2.092060 3.522200 2.211397 3.922751 1.101105 4.332483 2.555475 5.664396 4.913812 6.110151 5.413488 4.367468 3.901980 2.594325 2.475602 4.167469 4.943808 1.795516 0.000000 2.048904 4.404622 3.765756 5.371062 4.319967 4.520360 6.542390 6.678468 5.703788 5.447778 3.263797 4.643710 1.101874 5.104633 2.196896 6.592645 7.580657 6.345461 7.411624 7.259085 6.287366 5.802139 5.097193 5.887259 0.000000 2.120926 4.514390 2.449876 6.028658 3.885854 4.631551 6.027404 6.574160 4.993829 5.675640 2.553583 5.004911 1.104156 5.430257 2.188322 6.761736 6.941590 5.796831 7.380815 7.164464 5.615641 4.769734 5.384782 6.380517 1.809620 0.000000 4.407447 2.048901 5.370294 3.766214 4.520741 4.320573 6.675615 6.539830 5.444467 5.704260 4.647120 3.263747 5.105156 1.101876 6.593717 2.196882 7.407023 7.258221 7.578582 6.340604 5.090888 5.884377 6.290122 5.802586 4.849082 5.047940 0.000000 4.517486 2.120890 6.028728 2.450748 4.632249 3.886781 6.572415 6.025762 5.673393 4.994934 5.008053 2.553450 5.431707 1.104154 6.764288 2.188332 7.377597 7.164559 6.940503 5.792875 5.379922 6.378720 5.619011 4.770769 5.048842 5.732123 1.809627 0.000000 3.445285 6.498331 4.125349 7.367550 5.445012 5.964724 7.115014 7.541746 6.547813 6.527679 4.178313 6.561154 2.171187 7.452321 1.106175 8.868674 8.083326 6.538462 8.063366 8.373185 7.409230 6.358211 5.829103 7.169043 2.538106 2.552376 7.219603 7.482549 0.000000 2.801604 5.896829 2.835189 6.771744 4.212786 4.943391 5.535395 6.146532 5.090312 5.379049 3.019677 5.838076 2.179345 7.110136 1.102935 8.369791 6.443791 4.872840 6.638842 7.037083 6.055730 4.830930 4.669311 6.200034 3.108169 2.509502 7.029965 7.296529 1.789559 0.000000 2.725777 5.800075 4.001630 6.169487 4.578244 4.800829 6.037701 6.203066 5.745918 5.086640 3.609343 5.506591 2.183627 6.861661 1.103966 8.226229 7.073606 5.454111 6.613039 7.083780 6.646234 5.813004 4.275040 5.644242 2.550499 3.105855 6.894068 6.771886 1.790108 1.798256 0.000000 6.499837 3.445284 7.364809 4.124424 5.962863 5.443725 7.534195 7.107804 6.521040 6.544942 6.562420 4.178469 7.452265 2.171172 8.869451 1.106176 8.053351 8.367527 8.076014 6.528713 5.819665 7.162886 7.408408 6.355760 7.219590 7.480825 2.538079 2.552382 9.596774 9.241899 9.029805 0.000000 5.896843 2.801662 6.768432 2.833369 4.940718 4.210593 6.138341 5.527183 5.372343 5.085929 5.837849 3.020019 7.108943 2.179381 8.369809 1.102939 6.628775 7.030235 6.435301 4.862591 4.660786 6.193949 6.052779 4.827061 7.028666 7.293794 3.108190 2.509558 9.241282 8.636910 8.399915 1.789548 0.000000 5.799665 2.725803 6.164997 4.000157 4.797649 4.575902 6.193647 6.028961 5.078458 5.741415 5.506214 3.609623 6.859516 2.183626 8.224866 1.103965 6.601328 7.075865 7.064620 5.443503 4.264375 5.636523 6.643127 5.809271 6.891934 6.768124 2.550485 3.105863 9.027617 8.398489 8.489289 1.790111 1.798242 0.000000 0.5779189 0.4143422 0.3077983 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8097 LenP2D= 26285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.99D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -800.823592125398 -800.637062205982 0.186529919416 -801.085403453125 -0.448341247143 -801.135564895571 -0.050161442445 -801.229872177553 -0.094307281982 -801.243358175638 -0.013485998085 -801.244076857341 -0.000718681703 -801.244130019021 -0.000053161680 -801.244132892790 -0.000002873769 -801.244178814834 -0.000045922044 -801.244179036094 -0.000000221260 -801.244178966857 0.000000069238 -801.244179171443 -0.000000204586 -801.244179177217 -0.000000005775 -801.244179177307 -0.000000000090 -801.244179177312 -0.000000000005 -801.244179177307 0.000000000005 -801.244179177 17 7.980723320690e+02 -4.329974844077e+03 1.502624909394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40065015e-01 -7.49522822e-04 -2.57306988e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000691425 0.017611981 0.007572209 0.000630182 -0.017615558 -0.007567228 0.008419149 -0.053712198 -0.035249678 0.008598165 0.053675530 0.035267443 0.010116813 -0.029853818 0.011990284 0.010232906 0.029816670 -0.011995541 0.005830161 -0.004981341 -0.000765619 0.005851284 0.004954112 0.000764321 -0.008732012 0.000729701 -0.017226196 -0.008740720 -0.000696639 0.017227959 -0.003063361 0.055734558 0.009077462 -0.003263746 -0.055713771 -0.009093098 -0.007034280 0.005436225 0.004433152 -0.007052484 -0.005404513 -0.004438507 0.006241759 -0.010077332 0.000012196 0.006277515 0.010057150 -0.000010782 -0.001191589 0.000473378 -0.001396612 -0.002152233 -0.000132174 0.000643736 -0.001193158 -0.000466771 0.001396316 -0.002151569 0.000141402 -0.000643050 0.001196605 -0.002432611 0.003464528 -0.002172963 0.006813894 0.006571806 0.001208417 0.002424755 -0.003464141 -0.002201527 -0.006805998 -0.006571178 -0.002135209 -0.007984261 -0.000867912 -0.000906340 -0.002288203 0.000959504 -0.002105216 0.007987467 0.000865352 -0.000897661 0.002289774 -0.000960720 -0.004675957 -0.003611488 0.002484560 -0.000942753 0.000039882 -0.001708344 0.000466150 0.003721671 0.004543865 -0.004661559 0.003630105 -0.002486236 -0.000939037 -0.000036880 0.001711366 0.000452844 -0.003724702 -0.004541221 0.055734558 0.013898766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.263710735118 -801.263869496294 -0.000158761175 -801.263866499132 0.000002997162 -801.263854153921 0.000012345211 -801.263854327560 -0.000000173639 -801.263854464768 -0.000000137208 -801.263854565037 -0.000000100269 -801.263854610569 -0.000000045532 -801.263854611349 -0.000000000780 -801.263854611534 -0.000000000185 -801.263854611569 -0.000000000035 -801.263854612 11 7.975370583953e+02 -4.320770953600e+03 1.498358121426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85932 0.94938 0.89366 1.08457 1.18080 1.15609 0.27606 0.38533 0.35862 1.13238 0.85932 0.94940 0.89366 1.08635 1.18007 1.15503 0.27736 0.38457 0.35803 1.13251 0.85920 0.97104 0.85552 1.20000 1.06615 1.11916 0.43743 0.28710 0.36976 1.13251 0.85920 0.97104 0.85553 1.19953 1.06587 1.11990 0.43731 0.28670 0.37022 1.15913 0.83114 0.81614 0.70866 1.07044 0.93856 1.06761 0.21606 0.08995 0.22962 1.15913 0.83114 0.81612 0.70855 1.06986 0.93852 1.06828 0.21593 0.08953 0.23017 1.17429 0.81427 0.72422 0.62171 0.87948 0.89038 0.88897 0.12726 0.12465 0.13952 1.17429 0.81427 0.72422 0.62174 0.87957 0.89040 0.88885 0.12765 0.12457 0.13921 1.17432 0.81422 0.73322 0.63734 0.79070 0.98218 0.86160 0.05230 0.23579 0.11284 1.17432 0.81422 0.73323 0.63733 0.79027 0.98224 0.86196 0.05222 0.23581 0.11294 1.17450 0.81438 0.80052 0.12583 0.81637 0.85201 0.80576 0.10336 0.06405 0.11294 1.17450 0.81438 0.80053 0.12572 0.81620 0.85227 0.80565 0.10405 0.06345 0.11305 1.17445 0.81420 0.75166 0.60258 0.80325 0.80866 0.95932 0.11419 0.08834 0.13442 1.17445 0.81420 0.75166 0.60255 0.80483 0.80734 0.95907 0.11468 0.08805 0.13412 1.17423 0.81440 0.72818 0.67243 0.92074 0.89222 0.90435 0.21485 0.16296 0.18250 1.17423 0.81440 0.72817 0.67245 0.92057 0.89242 0.90434 0.21456 0.16329 0.18246 0.51276 0.26609 0.51194 0.27682 0.51275 0.26608 0.51194 0.27680 0.51283 0.25868 0.50793 0.23082 0.51285 0.25871 0.50793 0.23083 0.51623 0.26267 0.51035 0.25473 0.51623 0.26265 0.51037 0.25477 0.50723 0.27802 0.50811 0.24083 0.50879 0.26690 0.50722 0.27802 0.50809 0.24083 0.50880 0.26692 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276218 -0.276156 -0.297864 -0.297814 -0.127319 -0.127236 -0.384747 -0.384765 -0.394503 -0.394527 0.330275 0.330192 -0.251070 -0.250957 -0.666858 -0.666889 0.221152 0.211240 0.221163 0.211260 0.228491 0.261251 0.228444 0.261237 0.221093 0.234914 0.221115 0.234864 0.214751 0.251064 0.224302 0.214759 0.251073 0.224281 0.00000 3.44937965e-01 5.02714052e-04 -1.03092359e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8767 0.0013 -0.0026 0.8767 -79.3357 -102.6429 -94.6171 -0.0410 -0.0243 -12.8294 12.8628 -10.4443 -2.4185 -0.0410 -0.0243 -12.8294 33.4446 0.0875 -0.1551 -5.2086 -0.0768 0.0460 19.8259 -0.0073 -0.1241 19.2718 -1758.1914 -2630.2835 -838.6023 -1.0281 0.7070 -2.0872 157.5695 0.9013 274.5936 -646.9507 -424.3792 -573.9666 64.4191 0.1787 -0.5733 0 -801.2638546 7.818E-9 9.457E-5 9.5632113,-7.7651053,-1.798106,-0.030509,-0.01804,-9.53838 C01 [X(C10H18N2O4)] 0.344938 0.0005027 -0.0010309 @ 0.000021273 -0.000000520 -0.000011057 -0.000124250 -0.000115154 0.000201985 0.000114462 -0.000011053 0.000084897 -0.000149648 -0.000173610 0.000166514 -0.000095137 -0.000045229 0.000038903 -0.000171526 -0.000045182 0.000123068 0.000000646 -0.000009102 -0.000016740 -0.000016974 0.000015560 -0.000002233 0.000034809 0.000027224 0.000067251 0.000006481 -0.000039794 -0.000003743 -0.000126209 0.000268742 -0.000191728 0.000524425 0.000121936 -0.000490769 0.000031602 -0.000037206 0.000041790 -0.000001462 0.000034818 -0.000019103 0.000005378 0.000006987 -0.000019255 0.000018193 -0.000010701 0.000024020 0.000021890 0.000012555 0.000013522 -0.000006182 0.000010534 0.000000776 0.000015600 -0.000012335 -0.000009756 -0.000005317 -0.000012369 -0.000000275 -0.000029235 0.000022302 0.000013672 0.000004323 -0.000027747 0.000022269 -0.000011675 -0.000021108 -0.000006111 0.000017110 0.000029666 -0.000024046 0.000001632 0.000004544 0.000016064 0.000004186 -0.000006732 0.000008797 -0.000006045 0.000000462 -0.000008993 -0.000005973 0.000018272 -0.000016000 -0.000007933 0.000017577 -0.000007039 -0.000016501 0.000005873 0.000003755 -0.000008365 -0.000008405 -0.000008353 -0.000009821 -0.000025792 0.000009959 -0.000018360 -0.000002080 -0.000005523 -0.000011398 0.000007067 0.000003482 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000281963 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14117.inp" -scrdir="/scratch/" chk=000281963-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281963 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000585 0.000120 0.037598 0.012331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.465746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.6119654151 196 456 196 62 62 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 34 34 34 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 0 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168701 0.000000 2.356465 4.141003 0.000000 4.142697 2.356501 5.660674 0.000000 2.303356 2.655277 2.336518 3.613865 0.000000 2.655512 2.303356 3.613949 2.336574 1.405848 0.000000 4.503089 4.699689 3.949681 4.890111 2.470531 2.878252 0.000000 4.701853 4.501116 4.891828 3.947775 2.878180 2.470634 1.551275 0.000000 3.700530 3.619694 2.884621 4.513162 1.479125 2.429023 1.550075 2.557775 0.000000 3.622096 3.700233 4.514834 2.884407 2.428965 1.479123 2.557813 1.550097 2.954034 0.000000 1.395381 3.174374 1.260187 4.452497 1.391404 2.449086 3.510175 4.092764 2.510990 3.445901 0.000000 3.173058 1.395387 4.451286 1.260185 2.449045 1.391420 4.092510 3.509993 3.445550 2.510994 3.281881 0.000000 1.492054 4.348711 2.767715 5.462071 3.665368 4.147369 5.771715 6.108577 4.939503 5.041137 2.435883 4.560402 0.000000 4.350658 1.492049 5.460806 2.767808 4.147110 3.665426 6.105042 5.768398 5.037448 4.939119 4.562752 2.435891 5.310258 0.000000 2.492344 5.637716 3.318218 6.426215 4.405844 4.906778 6.043322 6.436056 5.523477 5.434504 3.203927 5.594608 1.531284 6.706994 0.000000 5.638347 2.492353 6.423067 3.317025 4.904570 4.404206 6.428515 6.036087 5.427877 5.520159 5.595203 3.204138 6.706033 1.531278 8.073030 0.000000 5.542372 5.491313 4.710599 5.712992 3.423325 3.866432 1.105943 2.196530 2.182577 3.517079 4.450552 4.963092 6.776524 6.832627 7.034205 6.958334 0.000000 4.389350 5.298396 3.750794 5.489038 2.783112 3.322956 1.107767 2.189803 2.176065 2.870321 3.451191 4.673417 5.493156 6.761278 5.493351 7.265722 1.783293 0.000000 5.494248 5.540685 5.715415 4.708965 3.866343 3.423399 2.196553 1.105944 3.517063 2.182601 4.963433 4.450429 6.837710 6.773579 6.967941 7.026908 2.574834 2.491189 0.000000 5.299571 4.386294 5.489823 3.747568 3.322938 2.783265 2.189801 1.107769 2.870260 2.176053 4.673554 3.450879 6.763107 5.487759 7.271633 5.483950 2.491158 3.100499 1.783288 0.000000 4.350441 3.381261 3.648621 4.367395 2.109909 2.733151 2.201656 2.879819 1.107118 3.391985 3.247860 3.366204 5.630929 4.633660 6.404079 4.738219 2.497626 3.099374 3.901176 2.752248 0.000000 3.923219 4.265710 2.405932 5.479796 2.092086 3.340144 2.211360 3.522167 1.101104 3.922797 2.555463 4.332180 4.914089 5.661194 5.416307 6.104078 2.594256 2.475633 4.367463 3.901900 1.795518 0.000000 3.385182 4.351283 4.370237 3.649698 2.733105 2.109839 2.879909 2.201668 3.392077 1.107115 3.366777 3.248004 4.639924 5.632518 4.747324 6.402480 3.901247 2.752379 2.497625 3.099357 4.090412 4.167643 0.000000 4.267726 3.923008 5.481102 2.405708 3.340087 2.092061 3.522200 2.211397 3.922751 1.101105 4.332483 2.555475 5.664396 4.913812 6.110151 5.413488 4.367468 3.901980 2.594325 2.475601 4.167470 4.943808 1.795516 0.000000 2.048904 4.404622 3.765756 5.371061 4.319967 4.520359 6.542389 6.678468 5.703788 5.447777 3.263797 4.643709 1.101874 5.104633 2.196896 6.592645 7.580656 6.345460 7.411623 7.259084 6.287366 5.802139 5.097193 5.887259 0.000000 2.120926 4.514389 2.449876 6.028657 3.885854 4.631550 6.027404 6.574160 4.993829 5.675640 2.553583 5.004911 1.104155 5.430257 2.188322 6.761736 6.941590 5.796830 7.380814 7.164464 5.615641 4.769734 5.384782 6.380517 1.809620 0.000000 4.407446 2.048900 5.370293 3.766213 4.520740 4.320572 6.675614 6.539829 5.444467 5.704259 4.647119 3.263746 5.105155 1.101876 6.593716 2.196882 7.407023 7.258220 7.578581 6.340604 5.090888 5.884377 6.290121 5.802586 4.849081 5.047939 0.000000 4.517486 2.120890 6.028728 2.450748 4.632249 3.886782 6.572415 6.025763 5.673394 4.994934 5.008052 2.553450 5.431707 1.104154 6.764288 2.188332 7.377598 7.164559 6.940504 5.792876 5.379922 6.378721 5.619012 4.770770 5.048842 5.732123 1.809627 0.000000 3.445285 6.498330 4.125349 7.367550 5.445012 5.964724 7.115013 7.541746 6.547813 6.527679 4.178313 6.561154 2.171188 7.452321 1.106175 8.868674 8.083326 6.538462 8.063366 8.373185 7.409230 6.358210 5.829103 7.169043 2.538106 2.552376 7.219603 7.482550 0.000000 2.801604 5.896829 2.835189 6.771743 4.212786 4.943390 5.535394 6.146532 5.090312 5.379049 3.019677 5.838076 2.179345 7.110136 1.102935 8.369791 6.443791 4.872840 6.638842 7.037083 6.055730 4.830929 4.669311 6.200034 3.108169 2.509502 7.029964 7.296529 1.789559 0.000000 2.725777 5.800075 4.001629 6.169487 4.578244 4.800828 6.037701 6.203066 5.745918 5.086640 3.609343 5.506591 2.183627 6.861660 1.103965 8.226229 7.073606 5.454111 6.613039 7.083780 6.646234 5.813003 4.275040 5.644243 2.550498 3.105854 6.894067 6.771886 1.790108 1.798256 0.000000 6.499837 3.445283 7.364808 4.124423 5.962863 5.443725 7.534194 7.107804 6.521039 6.544941 6.562419 4.178468 7.452264 2.171172 8.869451 1.106176 8.053351 8.367526 8.076013 6.528714 5.819665 7.162885 7.408407 6.355759 7.219590 7.480824 2.538079 2.552381 9.596774 9.241898 9.029804 0.000000 5.896843 2.801662 6.768432 2.833369 4.940718 4.210593 6.138341 5.527183 5.372343 5.085929 5.837849 3.020019 7.108943 2.179381 8.369809 1.102939 6.628776 7.030234 6.435301 4.862592 4.660786 6.193949 6.052779 4.827062 7.028665 7.293794 3.108190 2.509558 9.241282 8.636910 8.399915 1.789547 0.000000 5.799666 2.725804 6.164997 4.000157 4.797649 4.575902 6.193647 6.028961 5.078458 5.741415 5.506214 3.609623 6.859517 2.183627 8.224867 1.103965 6.601328 7.075865 7.064620 5.443504 4.264376 5.636523 6.643126 5.809272 6.891934 6.768124 2.550485 3.105863 9.027617 8.398489 8.489289 1.790110 1.798242 0.000000 C10H18N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5779190 0.4143422 0.3077983 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= 8778 NPrTT= 44346 LenC2= 8097 LenP2D= 26285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.99D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -800.834927245488 -800.489765015443 0.345162230045 -801.082132281884 -0.592367266441 -801.172662760172 -0.090530478288 -801.248030845585 -0.075368085413 -801.262857827942 -0.014826982357 -801.263592886775 -0.000735058833 -801.263663456429 -0.000070569655 -801.263667325979 -0.000003869550 -801.263844094607 -0.000176768628 -801.263844223073 -0.000000128467 -801.263844375955 -0.000000152882 -801.263844775429 -0.000000399474 -801.263844784084 -0.000000008655 -801.263844784477 -0.000000000394 -801.263844784583 -0.000000000105 -801.263844784591 -0.000000000009 -801.263844784565 0.000000000027 -801.263844785 18 7.975371387528e+02 -4.320771417564e+03 1.498358468612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.31D-15 1.00D-09 XBig12= 1.57D+02 6.39D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.31D-15 1.00D-09 XBig12= 6.31D+01 1.98D+00. 102 vectors produced by pass 2 Test12= 8.31D-15 1.00D-09 XBig12= 1.47D-01 7.46D-02. 102 vectors produced by pass 3 Test12= 8.31D-15 1.00D-09 XBig12= 5.98D-05 9.24D-04. 54 vectors produced by pass 4 Test12= 8.31D-15 1.00D-09 XBig12= 5.93D-09 7.35D-06. 3 vectors produced by pass 5 Test12= 8.31D-15 1.00D-09 XBig12= 7.56D-13 7.95D-08. 1 vectors produced by pass 6 Test12= 8.31D-15 1.00D-09 XBig12= 2.35D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.425 0.025 141.317 -5.455 0.006 119.832 229.740 -0.010 204.939 -37.230 0.042 220.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2123.600S 2018-04-25T10:18:11.000+02:00 -18.79449 -18.79446 -18.74133 -18.74127 -14.06378 -14.06373 -10.04093 -10.04088 -9.95114 -9.95111 -9.93885 -9.93884 -9.90835 -9.90828 -9.88875 -9.88873 -1.01412 -0.99935 -0.93527 -0.92107 -0.91868 -0.79095 -0.74007 -0.69846 -0.69264 -0.65584 -0.61973 -0.59133 -0.58137 -0.55914 -0.54188 -0.48474 -0.48254 -0.45671 -0.44751 -0.42171 -0.41529 -0.41099 -0.40508 -0.39717 -0.39600 -0.38814 -0.38668 -0.37730 -0.36566 -0.35245 -0.34686 -0.33849 -0.33677 -0.32289 -0.32235 -0.32051 -0.31116 -0.29840 -0.29163 -0.28891 -0.24660 -0.24252 -0.23880 -0.22980 -0.21701 -0.19887 -0.00911 -0.00158 0.04611 0.05667 0.06727 0.09214 0.09410 0.09878 0.10209 0.10418 0.10521 0.11155 0.11653 0.12915 0.12980 0.13841 0.14772 0.15414 0.16154 0.16717 0.17017 0.17021 0.17867 0.18322 0.18774 0.18892 0.19989 0.20044 0.20402 0.20514 0.21060 0.21095 0.24531 0.25499 0.25557 0.25884 0.25958 0.26953 0.27414 0.28101 0.28398 0.28968 0.29429 0.29879 0.30417 0.32197 0.32696 0.33360 0.34938 0.35986 0.36541 0.37082 0.38295 0.40850 0.42194 0.42249 0.43418 0.43936 0.44795 0.46707 0.46930 0.47250 0.47972 0.51198 0.51217 0.52707 0.56199 0.62228 0.63358 0.68315 0.71098 0.71947 0.72871 0.76433 0.78332 0.78729 0.80287 0.82932 0.83577 0.84359 0.84699 0.86657 0.87652 0.89247 0.89561 0.90421 0.92822 0.95045 0.97154 0.98433 0.98702 1.00836 1.02061 1.04134 1.04297 1.08198 1.08364 1.09045 1.09309 1.09486 1.12297 1.12322 1.12646 1.14694 1.15796 1.17094 1.21490 1.23249 1.27461 1.30776 1.36172 1.37076 1.47312 1.51508 1.69357 1.70088 1.74843 1.76417 22.35373 22.37288 22.47657 22.49236 22.50326 22.57290 22.61580 22.61971 22.62101 22.65292 31.48485 31.50045 41.52042 41.53195 41.56253 41.56283 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276223 -0.276163 -0.297892 -0.297852 -0.127348 -0.127272 -0.384626 -0.384657 -0.394666 -0.394674 0.330353 0.330293 -0.251026 -0.250909 -0.666896 -0.666923 0.221130 0.211235 0.221141 0.211257 0.228562 0.261258 0.228511 0.261240 0.221080 0.234894 0.221101 0.234841 0.214743 0.251073 0.224305 0.214749 0.251079 0.224282 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 O O O O N N C C C C C C C C C C -0.276223 -0.276163 -0.297892 -0.297852 -0.127348 -0.127272 0.047740 0.047740 0.095154 0.095078 0.330353 0.330293 0.204948 0.205033 0.023225 0.023187 0.00000 2.08845015e-03 3.44935350e-01 6.19961691e-04 1.46425380e+02 2.50281075e-02 1.41317407e+02 -5.45506301e+00 6.49149093e-03 1.19832273e+02 -0.0008 -0.0003 0.0002 5.3904 5.5977 9.9060 31.0019 34.7764 53.5629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0015 34.6092 53.5419 60.8357 79.8319 86.2900 102.7036 104.0911 141.5195 143.8846 215.1477 218.2923 262.5449 278.5534 309.4976 317.1460 335.8063 360.4783 403.4110 426.5793 430.2824 478.0966 486.4494 553.1209 586.4097 646.8398 677.5324 690.7332 727.3820 791.8054 808.9357 818.7085 821.9025 829.2426 857.7945 872.5821 904.5067 941.0608 986.4678 1007.0200 1037.2128 1047.9302 1079.1631 1094.6395 1096.0410 1113.5824 1136.3369 1155.4179 1156.0022 1160.7224 1176.2334 1242.3868 1250.5019 1256.1546 1281.2879 1281.4364 1325.8435 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1.1021 1.0972 1.0972 1.1031 1.1031 1.0974 1.0977 1.1060 1.1061 0.0021 0.0025 0.0048 0.0059 0.0230 0.0229 0.0401 0.0304 0.0352 0.0317 0.0333 0.0354 0.0936 0.0916 0.1421 0.2487 0.2437 0.1863 0.4986 0.3578 0.4540 0.7338 0.3622 0.6280 0.5314 0.9170 2.9853 3.1212 1.1400 0.5252 0.5394 1.1037 0.9692 0.6200 1.1813 1.3970 0.7646 1.1449 1.4210 1.4154 2.0170 2.2536 1.2113 1.5185 1.5150 4.2927 1.6151 1.3105 1.4105 1.5322 1.1628 1.4433 1.2505 3.1485 1.0815 1.0748 1.3457 1.5647 1.4662 1.3486 1.4749 1.4948 1.6751 1.4692 2.3380 2.8904 1.3773 1.3872 1.3621 1.3652 1.3220 1.3281 1.3915 1.3883 1.3694 1.3696 14.1066 14.7809 5.5785 5.5566 5.4568 5.5136 5.6471 5.6406 5.7238 5.7266 6.0254 6.0856 6.1523 6.1524 6.2107 6.2108 6.2283 6.2311 6.3327 6.3332 0.2393 1.0437 1.1948 0.0061 3.2357 2.8604 1.6535 0.3769 0.3599 1.7404 2.3058 2.3579 0.5335 4.3420 6.4921 14.4862 18.7916 9.3749 0.7985 2.3443 13.2002 3.6957 1.6470 2.9051 6.0472 3.9379 21.9231 6.9389 8.5050 10.3538 0.0648 0.0272 2.4171 1.9802 33.7040 0.3739 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