Gaussian 09 GINC-KIMIK2028 CBGUSER 000244675 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:10,8,9,13,14,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:32OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s8s9;s1s5;s1s6;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17296.inp" -scrdir="/scratch/" chk=000244675.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 000244675 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 16 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 11 12 7 30 13 31 14 32 7 8 11 13 7 9 12 14 15 10 16 17 10 18 19 20 21 22 23 24 25 26 27 28 29 1.4393 1.4391 1.4333 0.9775 1.4316 0.976 1.4317 0.9817 1.5519 1.544 1.5447 1.547 1.5514 1.5442 1.545 1.5487 1.1146 1.5329 1.1084 1.1074 1.5336 1.1103 1.1063 1.1059 1.1124 1.1065 1.1039 1.104 1.1064 1.1044 1.1079 1.1048 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 7 13 14 7 7 7 8 8 11 7 7 7 9 9 12 2 2 2 5 5 6 5 5 5 10 10 16 6 6 6 10 10 18 8 8 8 9 9 20 1 1 1 5 5 22 1 1 1 6 6 24 3 3 3 5 5 26 4 4 4 6 6 28 1 2 3 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 30 31 32 8 11 13 11 13 13 9 12 14 12 14 14 5 6 15 6 15 15 10 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 115.5175 111.6241 110.9177 109.9344 107.4903 109.1419 108.9739 111.8545 109.7604 109.5564 107.6411 109.154 110.3436 111.8042 109.6693 108.2327 111.7492 111.9097 101.5315 109.1569 111.2763 111.0807 112.2787 109.2557 109.5402 110.3095 110.0225 105.1884 112.5418 108.6828 109.8344 110.6107 109.6017 105.3147 112.7295 109.7295 109.1217 109.7123 109.0706 106.2662 113.3808 101.1305 108.295 111.9798 111.6268 109.902 112.9845 108.3593 101.3113 111.7867 112.1868 109.6754 111.9038 109.9204 102.4673 111.8234 111.5419 108.7639 111.3025 109.2488 102.8302 111.4529 111.6381 110.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 12 11 11 11 30 30 30 31 31 31 32 32 32 8 8 8 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 11 11 11 9 9 9 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 12 12 12 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 7 7 7 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 22 23 6 24 25 5 6 15 5 26 27 6 28 29 2 6 15 2 6 15 2 6 15 10 16 17 10 16 17 10 16 17 1 22 23 1 22 23 1 22 23 3 26 27 3 26 27 3 26 27 2 5 15 2 5 15 2 5 15 10 18 19 10 18 19 10 18 19 1 24 25 1 24 25 1 24 25 4 28 29 4 28 29 4 28 29 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 21 -51.7769 -171.8192 72.6843 52.0705 -72.3696 172.2797 -62.3178 60.4519 178.989 -67.9517 56.9299 172.431 -73.7028 49.7992 166.6455 -170.9756 64.6995 -58.2498 67.5233 -56.8016 -179.7509 -52.082 -176.4069 60.6438 -57.2768 -179.9901 65.2726 62.5124 -60.2009 -174.9382 -175.6641 61.6225 -53.1147 53.562 167.2213 -69.0739 -65.253 48.4063 172.1111 172.8064 -73.5343 50.1704 -173.8031 62.377 -59.669 -56.3378 179.8424 57.7964 66.849 -56.9708 -179.0168 171.5195 -64.2499 58.816 -66.9425 57.2881 -179.646 51.8757 176.1062 -60.8278 56.453 -66.4139 178.8547 -63.4182 173.7149 58.9835 176.5245 53.6576 -61.0738 -54.3548 68.1922 -168.1251 64.6242 -172.8288 -49.1461 -174.4802 -51.9332 71.7495 62.6449 -59.5917 176.919 -55.7649 -178.0015 58.5092 -177.9768 59.7866 -63.7027 50.761 173.359 -70.5826 172.8775 -64.5246 51.5338 -71.5152 51.0827 167.1411 -50.3693 -172.9769 71.0035 71.4098 -51.1978 -167.2175 -172.902 64.4904 -51.5293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6988 LenP2D= 24203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.46D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00203 0.00258 0.00485 0.00548 0.00980 0.01075 0.01181 0.01286 0.02187 0.02242 0.03071 0.03874 0.03953 0.04179 0.04630 0.04661 0.04714 0.04747 0.04820 0.04897 0.04971 0.05284 0.05426 0.05717 0.05763 0.05834 0.06015 0.06136 0.07129 0.07372 0.07767 0.08112 0.08152 0.08201 0.08519 0.08572 0.09388 0.10908 0.11326 0.11687 0.11916 0.11974 0.12159 0.12290 0.13794 0.14025 0.14641 0.15118 0.15911 0.16001 0.16469 0.16815 0.17665 0.20107 0.21614 0.24534 0.25762 0.25931 0.26482 0.26863 0.27871 0.28113 0.28709 0.29002 0.29506 0.32055 0.32434 0.32621 0.32753 0.32845 0.32868 0.32942 0.32962 0.33005 0.33068 0.33095 0.33122 0.33183 0.33243 0.33440 0.35737 0.37416 0.38243 0.39024 0.40778 0.42561 0.50913 0.52035 0.52716 RFO step: Lambda=-1.06505592D-07. 1 2 0.00054807 0.00000036 0.00000033 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.77848 2.77343 2.81703 1.87325 2.78796 1.86890 2.76734 1.88317 2.93449 2.94826 2.93379 2.93273 2.93767 2.94350 2.93594 2.96137 2.08588 2.92445 2.08998 2.09867 2.92758 2.09693 2.09460 2.09284 2.08347 2.08323 2.11503 2.11484 2.08605 2.09391 2.08700 2.10244 2.08499 1.96223 1.90825 1.91056 1.85806 1.86771 1.90354 1.91574 1.95985 1.91113 1.90538 1.87590 1.89183 1.91782 1.96269 1.92600 1.88925 1.98488 1.94688 1.78793 1.91740 1.91206 1.90984 1.98994 1.89896 1.87320 1.93495 1.90393 1.85725 1.98915 1.86934 1.90340 1.91748 1.91814 1.86152 1.95408 1.90350 1.91313 1.90626 1.91225 1.87280 1.98724 1.82400 1.90780 1.93141 1.91842 1.89095 1.98948 1.90524 1.83226 1.91943 1.93771 1.87473 1.96385 1.94390 1.83059 1.92775 1.90575 1.88779 1.98266 1.92030 1.83145 1.92106 1.91853 1.88579 -0.92180 -3.03125 1.23097 0.93566 -1.21807 3.05981 -1.18483 0.99552 3.03677 -1.51927 0.65624 2.69426 -1.14875 1.01374 3.03845 -2.95735 1.12979 -0.96869 1.20182 -0.99422 -3.09270 -0.88492 -3.08096 1.10374 -0.97922 3.13444 1.13143 1.10895 -1.06058 -3.06359 -3.05464 1.05902 -0.94400 0.95556 3.00383 -1.19142 -1.11160 0.93668 3.02461 3.04871 -1.18620 0.90173 3.10467 0.92032 -1.15348 -1.13305 2.96578 0.89198 1.01906 -1.16529 3.04409 2.93951 -1.12617 0.97366 -1.21815 0.99936 3.09919 0.84322 3.06073 -1.12263 0.96461 -1.15995 3.11502 -1.11612 3.04252 1.03430 3.05569 0.93114 -1.07708 -0.97570 1.17032 -3.04048 1.09570 -3.04147 -0.96907 -3.05516 -0.90915 1.16325 0.51062 -1.65147 2.55656 -1.55498 2.56612 0.49096 2.57358 0.41150 -1.66366 0.83550 2.94718 -1.29035 2.98560 -1.18591 0.85975 -1.25794 0.85374 2.89939 -0.82654 -2.93661 1.29982 1.27119 -0.83889 -2.88564 -2.96892 1.20419 -0.84256 0.00003 0.00004 0.00004 -0.00004 0.00007 -0.00003 0.00011 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00006 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00004 0.00007 -0.00001 0.00017 -0.00002 0.00026 0.00002 -0.00005 0.00005 -0.00013 -0.00007 0.00009 0.00000 -0.00008 0.00010 -0.00005 0.00002 0.00003 -0.00003 0.00007 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00018 0.00019 0.00014 -0.00019 -0.00011 0.00011 0.00007 -0.00006 -0.00001 0.00000 0.00003 -0.00008 -0.00005 0.00001 -0.00005 0.00012 0.00000 -0.00014 -0.00002 0.00001 0.00020 -0.00004 0.00006 0.00001 0.00004 -0.00016 0.00000 0.00004 0.00000 0.00001 0.00007 -0.00004 -0.00006 0.00003 0.00006 -0.00008 0.00001 0.00003 -0.00003 0.00001 -0.00013 0.00008 -0.00009 0.00000 0.00005 0.00009 -0.00013 -0.00006 0.00006 0.00002 0.00008 0.00004 -0.00006 -0.00005 0.00001 -0.00004 0.00008 0.00007 0.00004 0.00000 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0.00010 -0.00002 0.00002 0.00010 -0.00008 -0.00010 -0.00018 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00010 -0.00003 0.00007 0.00003 -0.00004 0.00010 -0.00008 -0.00005 0.00005 -0.00010 0.00000 0.00003 0.00008 0.00002 -0.00003 0.00007 0.00005 -0.00004 0.00008 -0.00007 -0.00010 -0.00002 0.00007 -0.00007 -0.00006 0.00013 -0.00004 -0.00006 -0.00001 0.00006 0.00012 -0.00009 -0.00002 0.00010 0.00003 -0.00007 -0.00001 -0.00005 0.00000 -0.00017 0.00006 0.00006 -0.00006 0.00008 0.00003 -0.00011 0.00008 0.00006 -0.00006 0.00005 0.00000 -0.00011 0.00006 0.00000 0.00011 -0.00002 -0.00005 -0.00006 -0.00016 0.00008 0.00009 -0.00009 0.00015 -0.00036 -0.00023 -0.00033 0.00028 0.00038 0.00032 0.00013 0.00033 0.00021 -0.00179 -0.00169 -0.00171 0.00016 0.00012 0.00026 0.00008 -0.00010 0.00002 0.00018 0.00000 0.00012 0.00009 -0.00009 0.00003 0.00028 0.00032 0.00038 0.00020 0.00024 0.00030 0.00017 0.00021 0.00027 0.00016 0.00009 0.00014 0.00020 0.00013 0.00018 0.00028 0.00021 0.00027 0.00116 0.00108 0.00109 0.00123 0.00115 0.00115 0.00112 0.00105 0.00105 -0.00030 -0.00011 -0.00022 -0.00027 -0.00008 -0.00018 -0.00028 -0.00009 -0.00019 0.00018 0.00008 0.00007 0.00020 0.00009 0.00008 0.00016 0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00006 -0.00008 -0.00010 0.00000 -0.00002 -0.00004 0.00035 0.00053 0.00035 0.00045 0.00063 0.00045 0.00035 0.00053 0.00035 -0.00010 -0.00003 -0.00006 -0.00008 -0.00001 -0.00004 -0.00009 -0.00002 -0.00005 -0.00017 -0.00026 -0.00023 -0.00014 -0.00023 -0.00020 -0.00014 -0.00023 -0.00020 0.00014 0.00010 0.00011 -0.00007 0.00024 -0.00007 0.00037 0.00004 -0.00005 0.00015 -0.00015 -0.00005 0.00018 -0.00008 -0.00019 -0.00007 -0.00004 0.00002 0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00016 0.00029 0.00011 -0.00012 -0.00008 0.00007 0.00017 -0.00014 -0.00006 0.00005 -0.00007 -0.00007 -0.00002 0.00009 -0.00003 0.00009 0.00007 -0.00009 -0.00007 0.00009 0.00013 -0.00015 0.00004 0.00008 -0.00002 -0.00022 0.00013 0.00000 -0.00006 0.00000 0.00013 0.00007 -0.00015 0.00001 0.00015 -0.00005 -0.00006 0.00002 -0.00007 0.00001 -0.00030 0.00015 -0.00003 -0.00006 0.00014 0.00012 -0.00024 0.00002 0.00012 -0.00004 0.00013 0.00003 -0.00017 0.00001 0.00001 0.00007 0.00007 0.00003 -0.00001 -0.00015 -0.00001 0.00009 0.00003 0.00006 -0.00078 -0.00064 -0.00083 0.00092 0.00113 0.00102 0.00023 0.00033 0.00009 -0.00235 -0.00239 -0.00235 -0.00065 -0.00065 -0.00067 0.00002 0.00001 0.00006 0.00019 0.00019 0.00023 -0.00001 -0.00002 0.00003 0.00024 0.00044 0.00041 0.00020 0.00039 0.00037 0.00012 0.00032 0.00029 0.00021 0.00017 0.00036 0.00035 0.00031 0.00050 0.00049 0.00045 0.00064 0.00111 0.00118 0.00106 0.00107 0.00114 0.00103 0.00089 0.00096 0.00084 -0.00029 -0.00020 -0.00008 -0.00026 -0.00017 -0.00005 -0.00021 -0.00012 0.00000 -0.00001 -0.00006 -0.00014 0.00007 0.00002 -0.00006 -0.00008 -0.00014 -0.00022 -0.00034 -0.00052 -0.00043 -0.00042 -0.00060 -0.00050 -0.00033 -0.00051 -0.00042 0.00081 0.00095 0.00081 0.00092 0.00106 0.00092 0.00077 0.00091 0.00076 -0.00022 -0.00013 -0.00019 -0.00025 -0.00017 -0.00022 -0.00031 -0.00022 -0.00028 0.00009 0.00004 0.00006 0.00011 0.00006 0.00008 0.00008 0.00003 0.00005 2.77862 2.77353 2.81714 1.87318 2.78820 1.86883 2.76770 1.88321 2.93444 2.94840 2.93364 2.93268 2.93785 2.94342 2.93575 2.96130 2.08584 2.92447 2.08999 2.09862 2.92764 2.09691 2.09459 2.09286 2.08346 2.08319 2.11500 2.11485 2.08605 2.09389 2.08697 2.10241 2.08499 1.96208 1.90854 1.91067 1.85794 1.86763 1.90361 1.91591 1.95971 1.91106 1.90543 1.87583 1.89175 1.91780 1.96278 1.92597 1.88934 1.98495 1.94680 1.78786 1.91749 1.91219 1.90970 1.98998 1.89904 1.87317 1.93474 1.90406 1.85725 1.98909 1.86934 1.90353 1.91756 1.91799 1.86153 1.95424 1.90345 1.91306 1.90627 1.91218 1.87281 1.98694 1.82414 1.90777 1.93136 1.91856 1.89107 1.98924 1.90526 1.83238 1.91939 1.93784 1.87476 1.96368 1.94391 1.83060 1.92782 1.90582 1.88782 1.98264 1.92015 1.83143 1.92115 1.91856 1.88584 -0.92258 -3.03189 1.23014 0.93658 -1.21695 3.06083 -1.18460 0.99585 3.03686 -1.52162 0.65385 2.69191 -1.14940 1.01309 3.03778 -2.95733 1.12981 -0.96863 1.20202 -0.99403 -3.09247 -0.88493 -3.08098 1.10377 -0.97898 3.13488 1.13184 1.10914 -1.06019 -3.06322 -3.05452 1.05933 -0.94370 0.95577 3.00400 -1.19106 -1.11124 0.93699 3.02511 3.04920 -1.18575 0.90237 3.10579 0.92150 -1.15242 -1.13198 2.96692 0.89300 1.01995 -1.16433 3.04493 2.93922 -1.12637 0.97358 -1.21841 0.99919 3.09914 0.84302 3.06061 -1.12262 0.96460 -1.16001 3.11488 -1.11604 3.04253 1.03424 3.05561 0.93100 -1.07730 -0.97604 1.16979 -3.04090 1.09528 -3.04207 -0.96958 -3.05549 -0.90966 1.16283 0.51143 -1.65051 2.55737 -1.55405 2.56719 0.49188 2.57435 0.41241 -1.66290 0.83528 2.94704 -1.29054 2.98534 -1.18608 0.85952 -1.25825 0.85351 2.89912 -0.82644 -2.93657 1.29988 1.27129 -0.83883 -2.88556 -2.96884 1.20422 -0.84251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000016 0.002914 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806991e-07 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 11 12 7 30 13 31 14 32 7 8 11 13 7 9 12 14 15 10 16 17 10 18 19 20 21 22 23 24 25 26 27 28 29 1.4703 1.4676 1.4907 0.9913 1.4753 0.989 1.4644 0.9965 1.5529 1.5602 1.5525 1.5519 1.5545 1.5576 1.5536 1.5671 1.1038 1.5476 1.106 1.1106 1.5492 1.1096 1.1084 1.1075 1.1025 1.1024 1.1192 1.1191 1.1039 1.108 1.1044 1.1126 1.1033 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 7 13 14 7 7 7 8 8 11 7 7 7 9 9 12 2 2 2 5 5 6 5 5 5 10 10 16 6 6 6 10 10 18 8 8 8 9 9 20 1 1 1 5 5 22 1 1 1 6 6 24 3 3 3 5 5 26 4 4 4 6 6 28 1 2 3 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 30 31 32 8 11 13 11 13 13 9 12 14 12 14 14 5 6 15 6 15 15 10 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 112.4276 109.3346 109.467 106.4587 107.012 109.0646 109.7641 112.2911 109.4996 109.1703 107.4811 108.3936 109.883 112.4538 110.3518 108.2459 113.7253 111.5483 102.4406 109.8588 109.5531 109.426 114.0151 108.8026 107.3263 110.8647 109.0871 106.4125 113.9698 107.1055 109.0566 109.8637 109.9013 106.6571 111.9607 109.0625 109.6141 109.2205 109.5638 107.3036 113.8602 104.5075 109.3088 110.6617 109.9177 108.3435 113.9888 109.1623 104.9808 109.9751 111.0229 107.4138 112.5202 111.3775 104.8851 110.452 109.1915 108.1625 113.5979 110.0253 104.9341 110.0685 109.9236 108.0477 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 12 11 11 11 30 30 30 31 31 31 32 32 32 8 8 8 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 11 11 11 9 9 9 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 12 12 12 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 12 12 12 7 7 7 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 22 23 6 24 25 5 6 15 5 26 27 6 28 29 2 6 15 2 6 15 2 6 15 10 16 17 10 16 17 10 16 17 1 22 23 1 22 23 1 22 23 3 26 27 3 26 27 3 26 27 2 5 15 2 5 15 2 5 15 10 18 19 10 18 19 10 18 19 1 24 25 1 24 25 1 24 25 4 28 29 4 28 29 4 28 29 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 -52.8153 -173.6779 70.5297 53.6092 -69.7905 175.3143 -67.8856 57.0389 173.9942 -87.0475 37.5995 154.3696 -65.8185 58.0833 174.0904 -169.4436 64.7324 -55.5018 68.8595 -56.9644 -177.1987 -50.702 -176.5259 63.2398 -56.1051 179.5903 64.826 63.5381 -60.7665 -175.5308 -175.0181 60.6772 -54.0871 54.7495 172.107 -68.2636 -63.6898 53.6678 173.2972 174.6782 -67.9642 51.6651 177.8847 52.7307 -66.0898 -64.9191 169.9269 51.1064 58.388 -66.7661 174.4135 168.4215 -64.5249 55.7865 -69.7946 57.2591 177.5704 48.3132 175.3668 -64.3218 55.2679 -66.46 178.4776 -63.9488 174.3233 59.261 175.0783 53.3504 -61.7119 -55.9036 67.0541 -174.2064 62.779 -174.2632 -55.5238 -175.048 -52.0903 66.6492 29.2563 -94.622 146.4801 -89.0937 147.0281 28.1302 147.4554 23.5772 -95.3207 47.8709 168.8608 -73.9315 171.0622 -67.9478 49.2599 -72.0745 48.9154 166.1231 -47.3571 -168.2556 74.4741 72.8336 -48.0649 -165.3352 -170.1064 68.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 16 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|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 1.13230 0.85942 0.94269 0.88239 0.95183 1.17011 1.32282 0.12408 0.35464 0.46704 1.13226 0.85950 0.93903 0.90821 1.34348 1.11863 1.00783 0.53247 0.39026 0.19772 1.13229 0.85952 0.94381 0.89250 1.07677 1.27205 1.11433 0.32753 0.46833 0.33675 1.13230 0.85953 0.94408 0.89500 1.23992 1.14024 1.07993 0.47376 0.33660 0.33240 1.17431 0.81389 0.72263 0.48972 0.86488 0.87834 0.85774 -0.00125 -0.03489 -0.08859 1.17431 0.81391 0.72349 0.47854 0.86596 0.87371 0.86068 -0.03343 -0.04154 -0.06987 1.17443 0.81390 0.73127 0.60633 0.90416 0.78147 0.86444 0.11360 0.10189 0.25459 1.17427 0.81417 0.72015 0.64592 0.91080 0.87436 0.88343 0.14043 0.12421 0.17471 1.17427 0.81417 0.71976 0.64669 0.89155 0.87928 0.89902 0.10907 0.13260 0.20037 1.17424 0.81421 0.71781 0.64843 0.85038 0.88802 0.93522 0.05364 0.16006 0.18427 1.17437 0.81407 0.73881 0.63677 0.81681 0.88407 0.90442 0.14180 0.21136 0.12818 1.17437 0.81406 0.73971 0.64329 0.74986 0.93243 0.92115 0.09008 0.25638 0.12957 1.17438 0.81410 0.73989 0.64751 0.73844 0.88416 0.97354 0.06783 0.11195 0.30024 1.17437 0.81412 0.73918 0.65630 0.90993 0.93022 0.75870 0.14345 0.22700 0.08575 0.51577 0.21784 0.51170 0.26266 0.51406 0.28252 0.50929 0.25833 0.51521 0.28275 0.51543 0.28780 0.50940 0.24111 0.51533 0.25216 0.52033 0.29072 0.52046 0.29513 0.51428 0.24422 0.51714 0.26662 0.51491 0.26070 0.51622 0.27576 0.51569 0.26571 0.49444 0.17748 0.49750 0.16546 0.49189 0.15295 -0.3350 0.1578 -2.2800 2.3099 -95.4921 -88.6091 -83.9992 -0.3133 1.5525 -3.3638 -6.1253 0.7577 5.3676 -0.3133 1.5525 -3.3638 -15.2821 -5.6728 2.7761 6.4142 -21.3851 -53.0055 0.2700 16.6308 7.3045 6.0549 -2018.1522 -820.0489 -636.9201 20.7086 56.8389 15.0493 7.5724 -1.9838 -17.9487 -418.5256 -430.4562 -220.8196 -11.1910 9.3138 0.5254 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 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,13,14,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:32OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s8s9;s1s5;s1s6;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650329 0.000000 4.372351 4.322162 0.000000 4.972892 2.849249 6.556128 0.000000 2.533525 2.548800 2.517727 4.310492 0.000000 2.534121 2.518153 5.057924 2.537244 2.543245 0.000000 2.954713 1.490706 3.867056 2.776344 1.552866 1.554546 0.000000 3.110231 3.859887 3.046112 4.830181 1.560151 2.989940 2.502618 0.000000 3.104939 3.843238 5.358513 3.336887 2.996012 1.557634 2.509499 2.566734 0.000000 2.920019 4.430388 4.506642 4.669354 2.606570 2.605174 2.975624 1.547551 1.549207 0.000000 1.470311 3.105705 2.968614 5.100204 1.552495 2.941029 2.529139 2.584917 3.599683 3.158170 0.000000 1.467637 3.066575 5.220831 3.779494 2.931588 1.553631 2.520829 3.598200 2.586227 3.163998 2.441782 0.000000 3.865356 2.939293 1.475322 5.134829 1.551932 3.914546 2.539631 2.541455 4.418271 3.948669 2.530039 4.330367 0.000000 3.868329 2.884395 6.384652 1.464411 3.928589 1.567090 2.555276 4.432855 2.565119 3.971274 4.347824 2.528659 5.090681 0.000000 3.962851 2.037038 4.177840 2.525992 2.185655 2.185492 1.103800 2.684818 2.694754 3.226301 3.490810 3.484368 2.799132 2.819764 0.000000 3.483688 4.699177 2.689298 5.923345 2.183920 3.981508 3.468662 1.105967 3.524276 2.199375 2.822788 4.317836 2.768324 5.479557 3.706740 0.000000 4.121866 4.055490 3.324057 4.728970 2.167820 3.433792 2.736733 1.110567 2.904838 2.179976 3.517565 4.381729 2.692138 4.653306 2.452480 1.774995 0.000000 4.122389 4.047522 5.702198 3.001630 3.458771 2.162018 2.755791 2.922311 1.109649 2.190797 4.397105 3.514924 4.658520 2.706177 2.479216 3.940519 2.827196 0.000000 3.456726 4.677790 6.336640 3.805537 3.979021 2.186829 3.478123 3.517058 1.108413 2.190358 4.302360 2.817142 5.460120 2.805591 3.726504 4.351600 3.923440 1.779049 0.000000 3.971874 5.387350 5.139462 5.306275 3.539323 3.538225 3.901240 2.177371 2.180872 1.107483 4.197278 4.205076 4.705572 4.731624 3.917019 2.579910 2.432514 2.443763 2.578295 0.000000 2.391220 4.857315 4.721434 5.331510 2.967480 2.970192 3.531408 2.180818 2.181626 1.102523 2.950359 2.961770 4.366655 4.389009 4.041443 2.467582 3.081958 3.087912 2.448363 1.780007 0.000000 2.046746 4.135243 2.702403 6.136937 2.198477 3.901186 3.494760 2.793001 4.271993 3.453172 1.102398 3.343205 2.843595 5.375787 4.343499 2.581825 3.785423 5.087231 4.924947 4.352039 3.064189 0.000000 2.121969 2.839718 3.203800 5.247132 2.201544 3.419123 2.841827 3.547804 4.412218 4.200619 1.119226 2.786109 2.704215 4.578300 3.846780 3.806039 4.347550 5.151178 5.104079 5.261646 4.026581 1.801265 0.000000 2.117703 2.779132 5.501895 3.831231 3.393944 2.203213 2.821391 4.398729 3.549211 4.200662 2.777136 1.119127 4.547193 2.699265 3.828653 5.104510 5.123672 4.343929 3.809291 5.264310 4.033531 3.750641 2.655821 0.000000 2.051858 4.085166 6.186132 4.254796 3.908480 2.205189 3.495230 4.297900 2.815942 3.491734 3.350750 1.103893 5.370132 2.831276 4.348387 4.973362 5.096830 3.795656 2.595420 4.395897 3.111728 4.089482 3.756148 1.791776 0.000000 4.166128 2.518499 2.143853 5.092476 2.199549 4.168129 2.729160 3.506909 4.997521 4.778105 2.832709 4.469573 1.108049 5.130551 3.080187 3.819590 3.669948 5.244546 6.007465 5.628272 5.141368 3.308219 2.551480 4.408710 5.564916 0.000000 4.694785 3.313300 2.057513 5.080847 2.180602 4.255445 2.818145 2.693960 4.559262 4.140738 3.487439 4.993842 1.104395 5.297416 2.626609 3.002543 2.371974 4.538842 5.657290 4.710294 4.784160 3.808801 3.751997 5.280578 6.001463 1.791748 0.000000 3.958981 2.977667 6.784591 2.120876 4.410743 2.211355 3.100588 5.164828 3.462432 4.761212 4.519856 2.524563 5.513104 1.112561 3.584007 6.147284 5.510495 3.775700 3.587334 5.619439 4.992896 5.581802 4.523181 2.260814 2.760326 5.367704 5.870537 0.000000 4.401302 3.968448 7.198208 2.048076 4.696452 2.202611 3.442549 4.903695 2.590571 4.122838 5.097590 3.072373 5.962722 1.103331 3.582643 5.940976 5.098549 2.638798 2.430662 4.701587 4.518942 6.050469 5.463057 3.432613 3.000976 6.118993 6.111180 1.793245 0.000000 3.241608 0.991282 4.516381 3.415170 2.804717 2.684277 2.045321 4.226777 4.147930 4.689507 2.825339 2.692464 3.309170 3.093640 2.876129 4.967998 4.642466 4.571350 4.851478 5.733076 4.898260 3.870928 2.314067 2.120503 3.701943 2.794241 3.933384 2.878861 4.169561 0.000000 4.305157 4.496389 0.988979 6.968685 2.922953 5.367023 4.252921 3.694179 5.838669 5.027242 2.877278 5.261850 2.031542 6.685537 4.751657 3.317082 4.153736 6.310904 6.752684 5.760392 5.061290 2.487180 2.862253 5.409307 6.221977 2.299649 2.857544 6.937224 7.545163 4.486075 0.000000 4.921125 2.115687 6.074829 0.996532 4.021304 2.736327 2.488504 4.811549 3.800713 4.942075 4.813851 3.839899 4.615334 1.991107 2.296113 5.858398 4.716000 3.568806 4.431412 5.681702 5.581222 5.870327 4.788035 3.695447 4.515181 4.399940 4.593641 2.340289 2.863917 2.762378 6.432814 0.000000 1.0029144 0.5732903 0.5098149 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6974 LenP2D= 24126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.60D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.559813018506 -691.614932836997 -0.055119818490 -691.829733096090 -0.214800259094 -691.834851292250 -0.005118196159 -691.839244758621 -0.004393466372 -691.839343971128 -0.000099212506 -691.839356210754 -0.000012239627 -691.839357325005 -0.000001114250 -691.839578222585 -0.000220897580 -691.839579357762 -0.000001135176 -691.839579347138 0.000000010623 -691.839579380044 -0.000000032906 -691.839579382207 -0.000000002163 -691.839579382414 -0.000000000207 -691.839579382415 -0.000000000001 -691.839579382406 0.000000000010 -691.839579382 16 6.891332892449e+02 -3.751902700326e+03 1.304075873303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31800039e-01 6.20769681e-02 -8.97030395e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 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 -0.005130802 -0.017326194 -0.009545610 0.004309137 0.028674586 -0.005729028 -0.022958396 -0.008151172 0.010394037 0.009965191 0.006128648 0.021843423 -0.000111198 0.008688887 0.011619937 0.009499731 -0.002223655 0.000029637 -0.000291041 -0.009323025 0.004680446 -0.006547065 -0.005784382 0.001720764 0.003949616 -0.003177440 0.004158182 -0.001929723 -0.014744613 -0.002343620 -0.004144378 -0.005659698 0.002651448 0.003868102 -0.006094509 0.003053172 0.007069540 0.006051882 0.003745779 0.001180161 -0.004506779 -0.007461415 -0.003428714 -0.008867177 -0.001296650 0.000863975 0.000649578 -0.000127684 0.001549009 0.002951354 0.000349651 -0.001384731 0.001265515 -0.001998077 0.001350496 -0.000739755 -0.001774927 0.000198056 0.000357223 0.002072164 0.000807552 0.002347142 0.005636532 -0.004222143 0.006753866 0.001510329 -0.005159513 0.008368589 -0.003381598 0.005853106 0.006503336 -0.004804147 0.006546274 0.006581238 0.000919947 0.004929355 0.003420516 -0.001379996 0.006782501 0.000258338 -0.003475602 -0.001184281 -0.001289960 -0.006325386 -0.003960871 -0.001608693 -0.005142604 -0.001262790 -0.002634963 -0.010362973 -0.004356983 -0.003124544 -0.010440174 -0.002649172 0.006255859 0.001204044 0.028674586 0.006975790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.853201052831 -691.853221961989 -0.000020909159 -691.853221660043 0.000000301946 -691.853222349155 -0.000000689113 -691.853222360584 -0.000000011428 -691.853222364222 -0.000000003638 -691.853222364313 -0.000000000091 -691.853222364339 -0.000000000025 -691.853222364 8 6.885284094718e+02 -3.732144760253e+03 1.294587718407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.783424 -18.773347 -18.766084 -18.750266 -9.961530 -9.956274 -9.954257 -9.947328 -9.944829 -9.923805 -9.922839 -9.898095 -9.894913 -9.888677 -0.954314 -0.941666 -0.931047 -0.917653 -0.769950 -0.735044 -0.683681 -0.644232 -0.623626 -0.610665 -0.592691 -0.540586 -0.528960 -0.501928 -0.465923 -0.455544 -0.448229 -0.435929 -0.430011 -0.412474 -0.404338 -0.392908 -0.383054 -0.377147 -0.368083 -0.363002 -0.358314 -0.341419 -0.326539 -0.311200 -0.308354 -0.295809 -0.289035 -0.286006 -0.281356 -0.270437 -0.259962 -0.240846 -0.221642 -0.214892 -0.208064 -0.000762 0.019903 0.051227 0.057835 0.082672 0.092475 0.099146 0.104981 0.106172 0.114846 0.119892 0.124780 0.133928 0.134894 0.144837 0.148666 0.152233 0.161238 0.167498 0.173008 0.178251 0.180215 0.182649 0.192964 0.199190 0.210585 0.216282 0.225347 0.230295 0.238424 0.245168 0.259531 0.268260 0.282805 0.293525 0.302473 0.325506 0.332657 0.337571 0.347892 0.360412 0.367103 0.370914 0.374480 0.387966 0.396454 0.404190 0.416012 0.434035 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2.700265 2.802697 2.821921 2.790014 2.755712 2.918908 2.882772 3.230454 3.018872 3.237587 3.248235 4.936833 4.824224 4.886003 5.078582 57.413191 57.403568 57.398935 57.405389 57.400352 57.404996 57.404690 57.364174 57.391488 57.400776 105.849851 105.848933 105.845578 105.843175 6.885284094718D+02 PT2652.800S 2018-01-24T06:03:03.000+01:00 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 O O O O 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 -0.207327 -0.429387 -0.423885 -0.433764 0.323211 0.354238 -0.346067 -0.462454 -0.466768 -0.426274 -0.450657 -0.450898 -0.452024 -0.439011 0.266385 0.225639 0.203416 0.232388 0.202038 0.196764 0.249493 0.232512 0.188945 0.184413 0.241507 0.216240 0.224398 0.208026 0.218605 0.328086 0.337045 0.355164 0.00000 -9.95627 -9.95426 -9.94733 -9.94483 -9.92381 -9.92284 -9.89809 -9.89491 -9.88868 -0.95431 -0.94167 -0.93105 -0.91765 -0.76995 -0.73504 -0.68368 -0.64423 -0.62363 -0.61066 -0.59269 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1.16262 1.17656 1.20010 1.20247 1.21625 1.23174 1.24399 1.27984 1.37786 1.40284 1.47058 1.48662 1.66479 1.69155 1.78231 1.82630 22.40495 22.53283 22.57142 22.59290 22.60446 22.62285 22.66505 22.68330 22.70226 22.71997 41.48746 41.50815 41.52523 41.55310 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 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 -18.78342 -18.77335 -18.76608 -18.75027 -9.96153 -9.95627 -9.95426 -9.94733 -9.94483 -9.92381 -9.92284 -9.89809 -9.89491 -9.88868 -0.95431 -0.94167 -0.93105 -0.91765 -0.76995 -0.73504 -0.68368 -0.64423 -0.62363 -0.61066 -0.59269 -0.54059 -0.52896 -0.50193 -0.46592 -0.45554 -0.44823 -0.43593 -0.43001 -0.41247 -0.40434 -0.39291 -0.38305 -0.37715 -0.36808 -0.36300 -0.35831 -0.34142 -0.32654 -0.31120 -0.30835 -0.29581 -0.28904 -0.28601 -0.28136 -0.27044 -0.25996 -0.24085 -0.22164 -0.21489 -0.20806 -0.00076 0.01990 0.05123 0.05783 0.08267 0.09247 0.09915 0.10498 0.10617 0.11485 0.11989 0.12478 0.13393 0.13489 0.14484 0.14867 0.15223 0.16124 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 16 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|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 1.13240 0.85935 0.94827 0.89972 0.94153 1.15783 1.31012 0.14611 0.35772 0.46724 1.13235 0.85944 0.94156 0.92753 1.33541 1.09092 1.00862 0.54788 0.39770 0.22140 1.13236 0.85948 0.94682 0.90969 1.04696 1.30080 1.08487 0.33118 0.51823 0.31041 1.13235 0.85948 0.94668 0.90484 1.24045 1.03051 1.16845 0.44836 0.26522 0.42796 1.17434 0.81389 0.72217 0.49569 0.85956 0.87275 0.85376 -0.04598 -0.03039 -0.06099 1.17435 0.81390 0.72340 0.47839 0.85775 0.87046 0.85351 -0.04147 -0.01199 -0.07660 1.17448 0.81387 0.73094 0.63353 0.90018 0.74510 0.88485 0.11380 0.07662 0.28124 1.17430 0.81416 0.72035 0.65499 0.91013 0.86734 0.87862 0.15658 0.11613 0.17246 1.17431 0.81416 0.72125 0.65883 0.88788 0.87370 0.89260 0.14607 0.13242 0.19845 1.17427 0.81422 0.71971 0.64548 0.84321 0.88559 0.93540 0.05696 0.16064 0.18055 1.17441 0.81407 0.73698 0.65414 0.82672 0.86806 0.89040 0.15922 0.18927 0.12160 1.17442 0.81406 0.73884 0.65210 0.75415 0.91821 0.90959 0.10617 0.22505 0.12488 1.17441 0.81410 0.73719 0.67074 0.72068 0.89257 0.96624 0.05943 0.14762 0.28573 1.17441 0.81415 0.73611 0.67150 0.90750 0.82073 0.85184 0.15636 0.15640 0.15758 0.51574 0.18924 0.51181 0.24933 0.51341 0.29279 0.51187 0.26268 0.51433 0.28112 0.51434 0.29008 0.51308 0.23936 0.51520 0.23577 0.51403 0.31321 0.51477 0.31927 0.51526 0.24396 0.51309 0.25591 0.51571 0.25991 0.51598 0.29810 0.51726 0.25160 0.48727 0.18387 0.49114 0.16640 0.47549 0.14985 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 O O O O 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 -0.220295 -0.462801 -0.440802 -0.424289 0.345191 0.358290 -0.354618 -0.465074 -0.499668 -0.416038 -0.434862 -0.417475 -0.468714 -0.446592 0.295018 0.238860 0.193799 0.225443 0.204559 0.195586 0.247558 0.249033 0.172762 0.165958 0.240778 0.230998 0.224374 0.185918 0.231145 0.328851 0.342456 0.374652 0.00000 -1.60485927e-01 -4.69171085e-02 -9.79356380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4079 -0.1193 -2.4893 2.5253 -93.9948 -89.0712 -84.8261 -6.8828 0.3900 -7.6230 -4.6974 0.2261 4.4713 -6.8828 0.3900 -7.6230 -7.1838 -5.4287 4.4223 -3.3424 -21.8534 -51.5909 -2.3953 11.1644 -0.3510 -1.1166 -1943.2007 -883.3506 -627.1144 -85.7233 99.2966 -15.1698 -7.5070 2.9582 -24.5080 -449.2802 -409.8096 -243.4614 -38.2272 -3.7902 -19.8179 0 -691.8532224 8.672E-9 3.206E-5 -3.4924387,0.1681286,3.3243101,-5.1171966,0.2899227,-5.6675383 C01 [X(C10H18O4)] -0.1604859 -0.0469171 -0.9793564 @ -0.000001901 -0.000044578 0.000053344 0.000016546 -0.000022124 -0.000082389 -0.000056138 -0.000028678 -0.000052992 0.000042969 0.000064700 0.000077511 0.000023570 0.000054445 -0.000050653 0.000050866 -0.000056536 -0.000053698 -0.000074487 -0.000036499 0.000052495 -0.000001517 -0.000022452 0.000033244 0.000019998 0.000042305 0.000004026 -0.000011623 0.000005639 -0.000011300 -0.000061760 0.000044384 -0.000014106 0.000062076 0.000034700 0.000004324 0.000061796 0.000013376 0.000038374 -0.000027938 -0.000094856 -0.000065705 0.000007846 0.000000354 -0.000001158 0.000004586 -0.000019098 0.000004887 -0.000017205 0.000004121 -0.000016031 0.000004560 -0.000001304 -0.000008940 -0.000010516 -0.000014094 0.000012406 -0.000004297 -0.000004493 0.000005892 -0.000001100 0.000002727 0.000000465 -0.000000714 0.000005849 0.000008831 0.000009930 -0.000011670 0.000005145 -0.000001590 0.000004313 0.000015159 0.000003555 0.000004723 -0.000003604 -0.000004153 -0.000000939 -0.000005856 0.000002037 0.000009265 -0.000015728 0.000004560 0.000015078 0.000010365 -0.000009515 -0.000012891 0.000001955 -0.000005893 0.000039764 0.000033939 -0.000008567 -0.000001977 0.000031786 -0.000015979 0.000026448 -0.000011989 184.10459999999995 AuxInfo=1/0/N:10,8,9,13,14,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:32OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s8s9;s1s5;s1s6;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000244675 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:10,8,9,13,14,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:32OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s8s9;s1s5;s1s6;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18064.inp" -scrdir="/scratch/" chk=000244675-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 000244675 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 16 16 16 16 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 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 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 (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| 0.000629 0.000131 0.018960 0.006044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.453113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.1754235482 176 408 176 55 55 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 32 32 32 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 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,13,14,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:32OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s8s9;s1s5;s1s6;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650329 0.000000 4.372351 4.322162 0.000000 4.972891 2.849248 6.556128 0.000000 2.533524 2.548801 2.517727 4.310492 0.000000 2.534121 2.518152 5.057924 2.537244 2.543244 0.000000 2.954713 1.490706 3.867056 2.776343 1.552867 1.554546 0.000000 3.110231 3.859887 3.046112 4.830181 1.560151 2.989940 2.502618 0.000000 3.104939 3.843238 5.358513 3.336887 2.996012 1.557634 2.509499 2.566734 0.000000 2.920019 4.430389 4.506642 4.669353 2.606570 2.605174 2.975624 1.547551 1.549207 0.000000 1.470310 3.105705 2.968614 5.100204 1.552495 2.941029 2.529140 2.584918 3.599683 3.158170 0.000000 1.467636 3.066575 5.220831 3.779494 2.931588 1.553631 2.520829 3.598200 2.586227 3.163997 2.441782 0.000000 3.865356 2.939293 1.475322 5.134829 1.551932 3.914545 2.539631 2.541455 4.418271 3.948669 2.530039 4.330367 0.000000 3.868329 2.884394 6.384653 1.464411 3.928589 1.567090 2.555275 4.432856 2.565119 3.971274 4.347824 2.528659 5.090680 0.000000 3.962851 2.037038 4.177840 2.525992 2.185655 2.185491 1.103799 2.684818 2.694754 3.226301 3.490810 3.484368 2.799131 2.819764 0.000000 3.483688 4.699177 2.689298 5.923345 2.183919 3.981507 3.468661 1.105967 3.524276 2.199375 2.822788 4.317836 2.768323 5.479557 3.706739 0.000000 4.121866 4.055490 3.324057 4.728970 2.167820 3.433791 2.736733 1.110567 2.904838 2.179976 3.517566 4.381728 2.692138 4.653306 2.452480 1.774995 0.000000 4.122388 4.047522 5.702197 3.001630 3.458770 2.162017 2.755791 2.922310 1.109649 2.190797 4.397105 3.514923 4.658519 2.706178 2.479216 3.940518 2.827196 0.000000 3.456725 4.677790 6.336639 3.805537 3.979021 2.186829 3.478123 3.517058 1.108413 2.190357 4.302360 2.817141 5.460119 2.805592 3.726503 4.351600 3.923439 1.779049 0.000000 3.971874 5.387350 5.139462 5.306274 3.539323 3.538224 3.901239 2.177370 2.180872 1.107483 4.197278 4.205075 4.705571 4.731624 3.917018 2.579910 2.432514 2.443762 2.578294 0.000000 2.391219 4.857315 4.721434 5.331510 2.967480 2.970192 3.531408 2.180818 2.181627 1.102523 2.950359 2.961769 4.366654 4.389009 4.041443 2.467582 3.081958 3.087912 2.448362 1.780007 0.000000 2.046746 4.135243 2.702403 6.136937 2.198477 3.901186 3.494760 2.793002 4.271993 3.453173 1.102398 3.343205 2.843595 5.375787 4.343499 2.581825 3.785423 5.087231 4.924947 4.352039 3.064189 0.000000 2.121969 2.839718 3.203800 5.247132 2.201544 3.419123 2.841828 3.547804 4.412218 4.200619 1.119226 2.786110 2.704214 4.578300 3.846780 3.806039 4.347550 5.151177 5.104079 5.261646 4.026581 1.801265 0.000000 2.117704 2.779132 5.501896 3.831231 3.393944 2.203213 2.821392 4.398729 3.549212 4.200662 2.777136 1.119128 4.547193 2.699265 3.828654 5.104510 5.123672 4.343929 3.809291 5.264310 4.033531 3.750641 2.655822 0.000000 2.051858 4.085166 6.186132 4.254795 3.908480 2.205190 3.495230 4.297900 2.815942 3.491734 3.350750 1.103892 5.370132 2.831276 4.348386 4.973362 5.096830 3.795656 2.595420 4.395896 3.111728 4.089482 3.756149 1.791776 0.000000 4.166128 2.518500 2.143853 5.092476 2.199549 4.168128 2.729160 3.506910 4.997521 4.778105 2.832709 4.469573 1.108049 5.130551 3.080187 3.819590 3.669948 5.244546 6.007465 5.628272 5.141368 3.308219 2.551480 4.408710 5.564916 0.000000 4.694784 3.313300 2.057512 5.080847 2.180602 4.255444 2.818145 2.693960 4.559262 4.140738 3.487439 4.993842 1.104395 5.297416 2.626609 3.002542 2.371974 4.538841 5.657289 4.710293 4.784160 3.808800 3.751997 5.280579 6.001463 1.791748 0.000000 3.958981 2.977667 6.784591 2.120876 4.410743 2.211355 3.100587 5.164828 3.462432 4.761212 4.519855 2.524564 5.513103 1.112560 3.584007 6.147283 5.510495 3.775700 3.587334 5.619439 4.992896 5.581802 4.523181 2.260814 2.760326 5.367704 5.870536 0.000000 4.401301 3.968448 7.198208 2.048076 4.696452 2.202611 3.442549 4.903695 2.590571 4.122837 5.097589 3.072372 5.962722 1.103331 3.582643 5.940976 5.098549 2.638798 2.430662 4.701586 4.518942 6.050469 5.463057 3.432614 3.000975 6.118993 6.111180 1.793244 0.000000 3.241608 0.991282 4.516381 3.415169 2.804717 2.684276 2.045320 4.226777 4.147930 4.689507 2.825338 2.692464 3.309170 3.093640 2.876129 4.967997 4.642465 4.571349 4.851478 5.733076 4.898260 3.870928 2.314066 2.120503 3.701943 2.794241 3.933384 2.878861 4.169560 0.000000 4.305157 4.496389 0.988980 6.968685 2.922953 5.367023 4.252921 3.694180 5.838669 5.027243 2.877279 5.261851 2.031542 6.685537 4.751657 3.317083 4.153736 6.310904 6.752684 5.760393 5.061290 2.487180 2.862254 5.409308 6.221977 2.299649 2.857544 6.937225 7.545163 4.486075 0.000000 4.921125 2.115687 6.074829 0.996532 4.021305 2.736328 2.488504 4.811550 3.800714 4.942075 4.813851 3.839900 4.615334 1.991107 2.296113 5.858398 4.716001 3.568807 4.431412 5.681702 5.581222 5.870327 4.788035 3.695447 4.515182 4.399940 4.593641 2.340289 2.863918 2.762378 6.432814 0.000000 C10H18O4 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 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,13,14,11,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(9,10)(11,12)/rA:32OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s6;s8s9;s1s5;s1s6;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0029144 0.5732904 0.5098149 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= 7260 NPrTT= 36394 LenC2= 6974 LenP2D= 24126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.60D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.592196364526 -691.640385542094 -0.048189177568 -691.840944980449 -0.200559438355 -691.847541939376 -0.006596958928 -691.852923660535 -0.005381721159 -691.853041242192 -0.000117581657 -691.853057286033 -0.000016043841 -691.853059098123 -0.000001812090 -691.853148112844 -0.000089014721 -691.853148948871 -0.000000836027 -691.853148949473 -0.000000000602 -691.853148962587 -0.000000013114 -691.853148963854 -0.000000001267 -691.853148963984 -0.000000000131 -691.853148963980 0.000000000004 -691.853148964 15 6.885288013378e+02 -3.732145087919e+03 1.294587714069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095548. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.05D+02 1.54D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 1.57D+01 3.92D-01. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 2.41D-02 1.76D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 7.43D-06 2.31D-04. 48 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 4.28D-10 1.55D-06. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 4.42D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.567 1.421 109.413 -0.007 -3.034 105.586 189.228 -1.735 185.438 -2.893 0.516 182.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1914.500S 2018-01-24T06:11:18.000+01:00 -18.78343 -18.77335 -18.76608 -18.75026 -9.96153 -9.95628 -9.95426 -9.94732 -9.94482 -9.92381 -9.92282 -9.89810 -9.89490 -9.88867 -0.95432 -0.94167 -0.93104 -0.91765 -0.76994 -0.73505 -0.68369 -0.64423 -0.62362 -0.61066 -0.59269 -0.54059 -0.52896 -0.50192 -0.46592 -0.45554 -0.44823 -0.43593 -0.43001 -0.41247 -0.40433 -0.39291 -0.38305 -0.37715 -0.36808 -0.36300 -0.35832 -0.34142 -0.32654 -0.31120 -0.30836 -0.29581 -0.28904 -0.28601 -0.28136 -0.27044 -0.25996 -0.24084 -0.22164 -0.21489 -0.20807 -0.00076 0.01991 0.05124 0.05784 0.08268 0.09248 0.09914 0.10499 0.10617 0.11485 0.11989 0.12478 0.13393 0.13490 0.14484 0.14866 0.15223 0.16123 0.16749 0.17301 0.17825 0.18021 0.18265 0.19296 0.19919 0.21058 0.21628 0.22534 0.23029 0.23843 0.24516 0.25953 0.26826 0.28282 0.29354 0.30248 0.32552 0.33265 0.33757 0.34789 0.36041 0.36710 0.37091 0.37448 0.38796 0.39645 0.40420 0.41601 0.43404 0.45259 0.46009 0.47138 0.49842 0.50150 0.53146 0.53775 0.54125 0.55854 0.57395 0.59438 0.60199 0.64873 0.66298 0.66720 0.68009 0.77762 0.80417 0.81051 0.81807 0.84100 0.85395 0.86021 0.88198 0.90025 0.92413 0.93692 0.95154 0.96908 0.98562 0.99261 1.00355 1.01747 1.03549 1.05274 1.06194 1.07906 1.09845 1.10492 1.13334 1.13962 1.15419 1.16261 1.17657 1.20010 1.20248 1.21624 1.23175 1.24397 1.27984 1.37787 1.40283 1.47058 1.48660 1.66480 1.69156 1.78231 1.82631 22.40495 22.53283 22.57142 22.59290 22.60446 22.62285 22.66506 22.68330 22.70226 22.71997 41.48747 41.50815 41.52523 41.55310 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 O O O O 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 -0.220321 -0.462758 -0.440831 -0.424314 0.346143 0.358658 -0.355129 -0.465483 -0.499970 -0.415936 -0.435101 -0.417504 -0.468613 -0.446501 0.294942 0.238841 0.193775 0.225481 0.204597 0.195599 0.247542 0.249043 0.172809 0.165971 0.240774 0.230988 0.224329 0.185872 0.231119 0.328878 0.342453 0.374647 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 O O O O C C C C C C C C C C -0.220321 -0.133879 -0.098378 -0.049667 0.346143 0.358658 -0.060187 -0.032868 -0.069892 0.027205 -0.013249 -0.010759 -0.013296 -0.029511 0.00000 -1.37837957e-01 6.44061949e-02 9.81834482e-01 1.25567339e+02 1.42102169e+00 1.09412650e+02 -7.03475170e-03 -3.03408459e+00 1.05586024e+02 -13.9539 -3.9748 0.0007 0.0010 0.0010 21.8022 78.4283 82.1632 133.7602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.4051 82.0866 133.7419 150.2399 158.8549 206.5336 228.8743 262.5117 280.1026 287.9782 294.8517 305.0908 322.3953 328.3328 362.0595 386.5211 414.7041 433.4355 487.0698 511.3510 559.8830 594.9397 637.3608 654.9279 767.1327 789.8714 824.0771 849.6128 856.3743 882.0622 887.8026 930.0887 941.0138 957.6196 961.9680 980.2950 991.1597 1020.6104 1035.9922 1046.9712 1065.2091 1082.9265 1106.7905 1134.3323 1142.1054 1172.0877 1176.7154 1199.1175 1216.7300 1225.9735 1241.0893 1274.1205 1288.7430 1295.0995 1307.6277 1321.8776 1324.2154 1330.7802 1349.1827 1356.2559 1361.5657 1366.0608 1374.0602 1388.6067 1394.2283 1456.3065 1463.3930 1465.4229 1467.8634 1472.2289 1477.2100 1480.1462 2865.6287 2872.6474 2937.2632 2963.7344 2964.5730 2987.2439 3000.5343 3020.9038 3041.5925 3045.8448 3055.1597 3063.4309 3064.5813 3070.1611 3077.7390 3469.5838 3547.0200 3582.1654 3.6942 3.5551 5.0804 2.3975 4.6262 3.8300 1.3129 4.4854 2.0117 2.3454 2.9246 2.5404 2.0805 1.5549 2.8530 3.0738 2.4127 3.7109 3.3482 3.8318 2.9934 3.1458 2.1938 1.3922 2.3814 3.2244 2.5533 1.6341 2.8550 2.8439 2.0554 1.9648 1.9559 2.5124 4.1425 3.5083 2.0863 2.4214 2.9612 3.7528 2.0521 1.6924 1.5092 1.7235 3.4792 1.3638 1.4982 1.6102 1.5018 1.5261 1.4368 1.6881 1.7747 1.3116 1.4508 1.2696 1.3695 1.2693 1.3630 1.3463 1.3377 1.2401 1.2448 1.1874 1.1831 1.0809 1.0777 1.0823 1.0810 1.0814 1.0840 1.0874 1.0708 1.0702 1.0691 1.0650 1.0604 1.0604 1.0663 1.1017 1.0940 1.0882 1.0905 1.0937 1.1032 1.0908 1.0978 1.0656 1.0654 1.0669 0.0134 0.0141 0.0535 0.0319 0.0688 0.0963 0.0405 0.1821 0.0930 0.1146 0.1498 0.1393 0.1274 0.0988 0.2203 0.2706 0.2445 0.4107 0.4680 0.5903 0.5529 0.6560 0.5251 0.3518 0.8257 1.1852 1.0216 0.6950 1.2336 1.3036 0.9545 1.0014 1.0204 1.3575 2.2586 1.9863 1.2076 1.4860 1.8725 2.4237 1.3719 1.1694 1.0893 1.3066 2.6739 1.1039 1.2223 1.3641 1.3099 1.3515 1.3039 1.6146 1.7367 1.2961 1.4616 1.3071 1.4149 1.3244 1.4618 1.4590 1.4611 1.3634 1.3847 1.3490 1.3550 1.3506 1.3598 1.3693 1.3723 1.3810 1.3937 1.4036 5.1808 5.2034 5.4346 5.5117 5.4911 5.5752 5.6562 5.9239 5.9628 5.9478 5.9971 6.0475 6.1046 6.0579 6.1270 7.5582 7.8976 8.0661 2.7576 9.5994 7.9979 3.6641 8.3376 31.6755 119.7711 3.4309 3.7177 1.7885 1.6867 1.1133 16.8470 77.1606 0.5146 2.2682 3.7621 0.9620 3.5014 13.2780 5.0016 17.9861 62.4714 165.3399 19.4955 2.1760 40.6589 3.6087 13.6963 28.4594 7.7354 1.2552 34.9468 26.1473 68.7159 7.1194 6.7286 84.8802 6.3527 77.7594 3.3899 42.6780 16.7718 33.3041 4.0744 23.6621 22.1394 14.9474 10.6016 2.6892 11.3236 0.4230 12.2059 1.8267 5.6615 3.9401 2.9687 8.7472 5.8102 2.7983 0.6375 18.3669 8.4172 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