Gaussian 09 GINC-KIMIK2020 CBGUSER 000295598 EM64L-G09RevD.01 18-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 334.30549999999977 0 1 AuxInfo=1/0/N:23,22,21,20,13,17,8,9,11,19,10,18,15,16,12,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,22.1/rA:42SS1OOO1ONCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s5s7;s10;s1s2s7;s3s11;s1s12;s13;s4s15s17;s6s16;s6;s3;s4;s20;s8;s8;s9;s9;s11;s13;s17;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12972.inp" -scrdir="/scratch/" chk=000295598.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 000295598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 15 16 17 17 19 20 20 20 21 21 21 22 22 22 23 23 23 14 16 14 15 21 18 22 12 19 20 9 12 14 9 10 24 25 26 27 11 13 15 28 16 17 29 18 19 18 30 31 23 32 33 34 35 36 37 38 39 40 41 42 1.7864 1.7472 1.6214 1.389 1.4542 1.3923 1.4547 1.2091 1.354 1.4783 1.4903 1.4533 1.3822 1.5348 1.5037 1.1148 1.1132 1.1174 1.1163 1.4034 1.404 1.3987 1.0897 1.4631 1.3959 1.092 1.4119 1.3483 1.3992 1.0894 1.0909 1.512 1.1032 1.103 1.0948 1.0936 1.0961 1.0931 1.096 1.0945 1.0972 1.1005 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 15 18 19 9 9 12 9 9 9 10 10 24 7 7 7 8 8 26 8 8 11 10 10 15 5 5 7 10 10 17 1 1 2 3 3 11 1 1 12 13 13 18 4 4 15 6 6 16 6 6 6 23 23 32 3 3 3 34 34 35 4 4 4 37 37 38 20 20 20 40 40 41 1 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 21 21 15 15 15 22 22 18 18 18 20 20 19 19 19 12 12 12 14 14 14 9 9 14 14 9 9 12 12 10 10 10 24 24 24 25 25 25 9 9 24 24 25 25 8 8 13 13 8 8 11 11 10 10 28 28 5 5 7 7 10 10 29 29 3 3 11 11 1 1 12 12 13 13 30 30 6 6 6 32 32 32 33 33 33 1 1 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 16 16 15 15 21 21 21 18 18 22 22 22 19 19 20 20 20 9 9 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 23 23 23 23 23 23 23 23 23 2 7 12 19 11 18 34 35 36 15 17 37 38 39 16 31 23 32 33 8 26 27 8 26 27 5 16 5 16 1 2 1 2 7 26 27 7 26 27 7 26 27 11 13 11 13 11 13 15 28 15 28 17 29 17 29 3 18 3 18 1 19 1 19 18 30 18 30 4 17 4 17 6 31 6 31 4 15 4 15 40 41 42 40 41 42 40 41 42 -179.1698 -0.6298 1.2723 -178.2727 -122.3805 62.3115 -172.7577 69.3138 -53.5019 68.5662 -115.9089 66.9377 -55.824 -174.9094 179.4545 -0.5837 179.3072 -60.8557 59.385 104.1909 -18.1507 -134.1879 -71.9511 165.7073 49.6701 6.3752 -175.2392 -177.2569 1.1287 176.0475 -5.4892 -0.1953 178.268 -58.1574 62.4231 -179.1713 66.2846 -173.1349 -54.7293 179.889 -59.5305 58.8752 138.8095 -42.4053 14.948 -166.2668 -99.3233 79.462 178.0476 -2.2207 -0.76 178.9717 -177.5653 3.3971 1.21 -177.8277 -175.855 -0.3954 4.4063 179.8659 176.6758 -3.7987 -1.5422 177.9833 -0.4847 179.7123 178.5624 -1.2405 -8.3351 176.2545 176.5319 1.1215 -0.4545 179.586 -179.9294 0.1111 -176.3395 -0.6787 3.4668 179.1276 179.4627 -59.8283 58.8284 63.2532 -176.0377 -57.3811 -64.1341 56.5749 175.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84793 LenC2= 14179 LenP2D= 42975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.42D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00051714 0.00000009 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.48365 3.44156 3.18776 2.67802 2.79922 2.67695 2.79992 2.38658 2.59504 2.82660 2.80121 2.71575 2.62569 2.93054 2.88014 2.08561 2.09631 2.08549 2.08781 2.67621 2.68251 2.66630 2.07059 2.77834 2.66543 2.06968 2.69018 2.58207 2.66718 2.06877 2.07808 2.87903 2.09190 2.09252 2.08023 2.09109 2.08857 2.09125 2.08790 2.08027 2.08788 2.08391 2.08402 1.57407 1.99473 1.99787 2.03188 2.08344 2.13802 2.06149 2.01376 1.89509 1.84866 1.91733 1.92035 1.86177 1.98245 1.83808 1.88422 1.94436 1.90498 1.90722 2.08956 2.12756 2.06600 2.11723 2.10928 2.05657 2.14840 2.21827 1.91641 2.10642 2.09670 2.08003 2.13918 1.91796 2.22588 2.06438 2.12784 2.09035 1.95367 2.19419 2.13532 2.10526 2.11591 2.06199 2.13440 2.06778 2.08006 2.11840 2.08056 2.08422 1.86684 1.88863 1.89101 1.95263 1.95272 1.90950 1.84077 1.91996 1.93698 1.91763 1.92988 1.91742 1.92006 1.93733 1.84061 1.91621 1.91795 1.93055 1.91669 1.93357 1.93275 1.89360 1.89296 1.89328 -3.10112 0.02240 0.00446 -3.13588 -2.03323 1.14618 -3.10263 1.11354 -1.01212 1.12094 -2.06765 1.11832 -1.00612 -3.09752 3.11228 -0.02879 3.10579 -1.07088 0.99786 1.90164 -0.23061 -2.26655 -1.26370 2.88723 0.85130 0.04192 -3.11402 -3.07696 0.05029 3.11829 -0.04252 -0.04677 3.07561 -0.94434 1.12788 -3.04767 1.21611 -2.99486 -0.88722 -3.07315 -1.00093 1.10671 2.22788 -0.92683 0.07917 -3.07555 -1.96544 1.16303 3.11618 -0.04068 -0.01275 3.11357 -3.09866 0.05232 0.02998 -3.10223 -3.13041 -0.02580 0.02600 3.13061 3.09723 -0.04557 -0.02929 3.11109 -0.00851 3.12633 3.12378 -0.02456 -0.03854 -3.13282 3.14142 0.04714 -0.00398 3.13709 3.13900 -0.00313 -3.12641 -0.03032 0.02173 3.11782 3.13665 -1.05507 1.04649 1.07139 -3.12032 -1.01877 -1.07834 1.01313 3.11469 0.00003 -0.00002 -0.00001 0.00000 0.00006 0.00001 0.00003 0.00006 0.00002 0.00002 -0.00002 -0.00001 0.00017 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00001 0.00008 0.00002 0.00001 0.00003 0.00008 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00012 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00005 0.00006 -0.00001 0.00005 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00004 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00036 0.00033 0.00034 0.00032 0.00032 0.00029 -0.00004 -0.00003 -0.00002 0.00000 0.00004 0.00007 0.00002 0.00004 0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 3.48369 3.44161 3.18791 2.67804 2.79924 2.67691 2.79984 2.38650 2.59515 2.82660 2.80114 2.71583 2.62564 2.93052 2.88018 2.08561 2.09632 2.08549 2.08781 2.67614 2.68255 2.66629 2.07057 2.77832 2.66537 2.06966 2.69020 2.58208 2.66717 2.06877 2.07808 2.87905 2.09190 2.09253 2.08023 2.09109 2.08854 2.09126 2.08792 2.08027 2.08788 2.08390 2.08401 1.57406 1.99493 1.99767 2.03185 2.08340 2.13804 2.06151 2.01360 1.89517 1.84866 1.91736 1.92043 1.86174 1.98233 1.83808 1.88428 1.94439 1.90504 1.90720 2.08966 2.12745 2.06600 2.11725 2.10928 2.05656 2.14838 2.21831 1.91640 2.10643 2.09669 2.08003 2.13921 1.91796 2.22585 2.06429 2.12795 2.09032 1.95368 2.19417 2.13534 2.10525 2.11591 2.06201 2.13433 2.06783 2.08008 2.11840 2.08055 2.08423 1.86685 1.88864 1.89100 1.95262 1.95273 1.90951 1.84077 1.91992 1.93705 1.91763 1.92984 1.91743 1.92004 1.93729 1.84063 1.91623 1.91796 1.93055 1.91668 1.93357 1.93275 1.89361 1.89297 1.89329 -3.10113 0.02239 0.00448 -3.13585 -2.03322 1.14624 -3.10264 1.11356 -1.01213 1.12092 -2.06763 1.11831 -1.00612 -3.09752 3.11222 -0.02881 3.10576 -1.07093 0.99782 1.90163 -0.23059 -2.26653 -1.26373 2.88724 0.85130 0.04190 -3.11401 -3.07697 0.05030 3.11830 -0.04251 -0.04677 3.07561 -0.94431 1.12784 -3.04768 1.21613 -2.99490 -0.88724 -3.07312 -1.00097 1.10669 2.22824 -0.92650 0.07951 -3.07523 -1.96512 1.16332 3.11614 -0.04071 -0.01277 3.11357 -3.09862 0.05238 0.03000 -3.10218 -3.13036 -0.02579 0.02604 3.13061 3.09724 -0.04558 -0.02931 3.11106 -0.00852 3.12632 3.12375 -0.02460 -0.03855 -3.13287 3.14145 0.04714 -0.00397 3.13706 3.13902 -0.00314 -3.12644 -0.03032 0.02170 3.11782 3.13664 -1.05507 1.04649 1.07139 -3.12033 -1.01877 -1.07834 1.01313 3.11469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000024 0.002241 0.000517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231268e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 15 16 17 17 19 20 20 20 21 21 21 22 22 22 23 23 23 14 16 14 15 21 18 22 12 19 20 9 12 14 9 10 24 25 26 27 11 13 15 28 16 17 29 18 19 18 30 31 23 32 33 34 35 36 37 38 39 40 41 42 1.8435 1.8212 1.6869 1.4171 1.4813 1.4166 1.4817 1.2629 1.3732 1.4958 1.4823 1.4371 1.3895 1.5508 1.5241 1.1037 1.1093 1.1036 1.1048 1.4162 1.4195 1.4109 1.0957 1.4702 1.4105 1.0952 1.4236 1.3664 1.4114 1.0947 1.0997 1.5235 1.107 1.1073 1.1008 1.1066 1.1052 1.1066 1.1049 1.1008 1.1049 1.1028 1.1028 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 15 18 19 9 9 12 9 9 9 10 10 24 7 7 7 8 8 26 8 8 11 10 10 15 5 5 7 10 10 17 1 1 2 3 3 11 1 1 12 13 13 18 4 4 15 6 6 16 6 6 6 23 23 32 3 3 3 34 34 35 4 4 4 37 37 38 20 20 20 40 40 41 1 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 21 22 20 12 14 14 10 24 25 24 25 25 8 26 27 26 27 27 11 13 13 15 28 28 7 16 16 17 29 29 2 7 7 11 18 18 12 19 19 18 30 30 15 17 17 16 31 31 23 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 90.1874 114.2898 114.4694 116.4183 119.3723 122.4995 118.1148 115.3797 108.5809 105.9202 109.8549 110.028 106.6715 113.5862 105.3142 107.958 111.4037 109.1474 109.2757 119.7228 121.9 118.373 121.3084 120.853 117.833 123.0944 127.0974 109.8024 120.6888 120.1322 119.1768 122.5661 109.8912 127.5333 118.2803 121.9165 119.768 111.9371 125.718 122.3449 120.6228 121.233 118.1431 122.2919 118.4753 119.1789 121.3755 119.2073 119.4172 106.9622 108.2108 108.3469 111.8772 111.8829 109.4065 105.4685 110.0054 110.9807 109.8722 110.5741 109.86 110.0114 111.0007 105.4591 109.7908 109.8903 110.6121 109.8183 110.7853 110.7385 108.4954 108.4587 108.4768 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 21 21 15 15 15 22 22 18 18 18 20 20 19 19 19 12 12 12 14 14 14 9 9 14 14 9 9 12 12 10 10 10 24 24 24 25 25 25 9 9 24 24 25 25 8 8 13 13 8 8 11 11 10 10 28 28 5 5 7 7 10 10 29 29 3 3 11 11 1 1 12 12 13 13 30 30 6 6 6 32 32 32 33 33 1 1 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 14 14 16 16 15 15 21 21 21 18 18 22 22 22 19 19 20 20 20 9 9 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 23 23 23 23 23 23 23 23 2 7 12 19 11 18 34 35 36 15 17 37 38 39 16 31 23 32 33 8 26 27 8 26 27 5 16 5 16 1 2 1 2 7 26 27 7 26 27 7 26 27 11 13 11 13 11 13 15 28 15 28 17 29 17 29 3 18 3 18 1 19 1 19 18 30 18 30 4 17 4 17 6 31 6 31 4 15 4 15 40 41 42 40 41 42 40 41 -177.6812 1.2833 0.2553 -179.6728 -116.4955 65.6713 -177.7678 63.8013 -57.9899 64.2253 -118.4674 64.0749 -57.6464 -177.475 178.3203 -1.6494 177.9489 -61.3572 57.1731 108.956 -13.2131 -129.8636 -72.4047 165.4262 48.7757 2.402 -178.42 -176.2969 2.8811 178.6646 -2.4359 -2.6798 176.2197 -54.1065 64.6226 -174.6185 69.6779 -171.5929 -50.834 -176.0782 -57.3491 63.4098 127.6481 -53.1037 4.536 -176.2158 -112.6114 66.6368 178.5438 -2.3308 -0.7308 178.3946 -177.5402 2.9975 1.7178 -177.7445 -179.3593 -1.4781 1.4898 179.371 177.4584 -2.6108 -1.6783 178.2526 -0.4879 179.1253 178.9795 -1.4073 -2.2084 -179.4974 179.9898 2.7008 -0.2278 179.7418 179.8512 -0.1792 -179.1301 -1.7372 1.245 178.638 179.7165 -60.451 59.9593 61.3862 -178.7814 -58.3711 -61.7844 58.0481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74108 1.22727 0.97887 1.00552 1.09379 0.87749 1.80238 1.79637 1.79747 0.20949 0.21040 0.21043 0.76025 0.68329 0.69589 0.64717 0.43730 0.48562 0.74102 1.22739 0.97716 1.00886 1.06968 0.84865 1.80428 1.79679 1.79671 0.21038 0.21202 0.21197 0.76835 0.66777 0.66771 0.80909 0.53069 0.50260 1.13228 0.85944 0.93890 0.90708 1.24455 1.08497 1.11981 0.44215 0.24483 0.31904 1.13228 0.85944 0.93819 0.90960 1.02398 1.08362 1.34120 0.22459 0.31770 0.46287 1.13242 0.85922 0.97140 0.83860 1.12072 1.21573 1.07995 0.33042 0.40762 0.24475 1.13233 0.85935 0.95053 0.88821 1.14557 1.08960 1.20357 0.30969 0.25991 0.38262 1.15927 0.83093 0.82956 0.70191 1.03030 1.02820 1.00684 0.23149 0.22173 0.06324 1.17422 0.81417 0.72131 0.67388 0.87417 0.89416 0.92275 0.12671 0.12534 0.22622 1.17433 0.81423 0.73056 0.66201 0.80835 0.86789 0.95085 0.08333 0.16010 0.16181 1.17435 0.81397 0.75510 0.37681 0.79967 0.88069 0.92500 0.15131 -0.08738 -0.37216 1.17433 0.81394 0.74839 0.56911 0.80493 0.89245 0.94406 0.23994 0.19104 0.21257 1.17446 0.81396 0.79412 0.12066 0.84846 0.83238 0.84470 0.07007 0.13894 0.05953 1.17432 0.81398 0.74943 0.54978 0.80587 0.89619 0.93810 0.19419 0.13807 0.11124 1.17444 0.81412 0.78329 0.62315 0.81997 0.89068 0.88230 0.26546 0.17750 0.13736 1.17437 0.81388 0.76721 0.31360 0.83612 0.91774 0.81186 0.15539 0.01061 -0.02346 1.17416 0.81395 0.73598 0.61130 0.89475 0.92601 0.86892 0.16821 0.11074 -0.03387 1.17435 0.81400 0.75062 0.54681 0.80213 0.90347 0.93027 0.19795 0.10666 0.15536 1.17436 0.81392 0.76487 0.32804 0.84455 0.77534 0.94825 0.17701 0.00378 0.00411 1.17438 0.81402 0.77097 0.46828 0.78725 0.88063 0.90291 0.09531 0.06865 0.13233 1.17444 0.81417 0.75399 0.60649 0.92029 0.75243 0.91017 0.10889 0.06668 0.12517 1.17433 0.81428 0.74851 0.68983 0.93310 0.75045 0.96686 0.18842 0.08866 0.18688 1.17434 0.81427 0.74882 0.68741 0.70701 0.97594 0.96582 0.06528 0.20957 0.19026 1.17419 0.81435 0.72733 0.67818 0.89766 0.93262 0.90382 0.16470 0.20934 0.17482 0.50707 0.24317 0.50731 0.26308 0.50433 0.25036 0.50454 0.24583 0.51411 0.21909 0.51565 0.22605 0.51449 0.22903 0.51014 0.21935 0.51576 0.25966 0.51601 0.26156 0.51721 0.25590 0.51813 0.25665 0.51317 0.23073 0.51837 0.25672 0.51445 0.23343 0.51738 0.25570 0.51008 0.27547 0.50831 0.25077 0.50813 0.25038 -1.0343 4.7619 -2.5540 5.5017 -133.9428 -135.9950 -152.6478 -16.4532 11.5082 3.6981 6.9191 4.8668 -11.7859 -16.4532 11.5082 3.6981 82.0101 83.9786 -57.3454 29.8457 133.0615 -76.9802 32.1484 53.0689 -40.0563 24.8852 -7141.4080 -3769.8940 -1817.5491 -392.9365 -350.3790 -408.6889 234.6523 -456.2926 170.1729 -1654.7111 -1574.2163 -909.7291 19.0321 -5.2502 -125.7491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.30549999999977 AuxInfo=1/0/N:23,22,21,20,13,17,8,9,11,19,10,18,15,16,12,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,22.1/rA:42SS1OOO1ONCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s5s7;s10;s1s2s7;s3s11;s1s12;s13;s4s15s17;s6s16;s6;s3;s4;s20;s8;s8;s9;s9;s11;s13;s17;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097054 0.000000 6.542593 6.468822 0.000000 7.446524 8.082764 2.929960 0.000000 3.968690 5.127210 6.669776 6.162859 0.000000 3.159421 6.211066 7.805304 7.700711 4.338068 0.000000 2.659311 2.762614 5.973257 6.555700 2.375350 4.760095 0.000000 4.842220 3.546911 4.968431 5.793473 3.860820 7.000287 2.538076 0.000000 4.100589 3.215253 6.099536 6.633610 2.863731 6.160102 1.482336 1.550775 0.000000 5.005165 4.451019 3.739542 4.269895 3.774230 6.689344 3.061418 1.524106 2.598828 0.000000 5.202066 4.653990 2.427710 3.763883 4.830757 6.952997 3.883017 2.543386 3.733404 1.416191 0.000000 2.734772 4.044138 6.279175 6.296424 1.262923 3.749013 1.437115 3.553591 2.520388 3.604340 4.448984 0.000000 5.560544 5.574652 4.240814 3.730398 3.312232 6.602025 3.577337 2.573814 3.166267 1.419526 2.435426 3.597470 0.000000 1.843471 1.686889 6.083172 7.169773 3.598013 4.707361 1.389454 3.241176 2.518165 3.815809 4.230773 2.424423 4.624490 0.000000 5.915900 5.880266 1.417150 2.487566 5.413760 7.148776 4.919156 3.851552 4.930880 2.464356 1.410948 5.162804 2.824335 5.292251 0.000000 1.821195 4.256201 6.554377 6.713980 2.448776 2.388842 2.378760 4.689200 3.773898 4.608662 5.114700 1.470236 4.693207 2.595591 5.659416 0.000000 6.247753 6.640585 3.756994 2.430084 4.119998 6.824405 4.687742 3.866955 4.515891 2.459325 2.812826 4.458026 1.410483 5.621404 2.444965 5.294554 0.000000 6.431648 6.790727 2.483559 1.416581 5.127314 7.115001 5.279222 4.377333 5.261682 2.853948 2.451909 5.188367 2.451463 5.929346 1.423584 5.768275 1.411410 0.000000 2.844150 5.591356 7.198143 6.948598 2.967078 1.373235 3.675204 5.873154 4.979351 5.588288 6.050158 2.485585 5.405814 3.950847 6.344296 1.366371 5.747303 6.228087 0.000000 4.654735 7.699521 8.719368 8.228293 5.230560 1.495773 6.088763 8.250060 7.417589 7.805964 8.072204 4.920836 7.514644 6.167393 8.085595 3.720566 7.545435 7.853515 2.439445 0.000000 6.423337 6.933394 1.481283 3.129972 6.958636 7.267166 6.405706 5.942937 6.839248 4.697142 3.482315 6.495757 5.049750 6.387210 2.435064 6.456789 4.401768 3.108413 6.888263 8.046864 0.000000 8.673130 8.975366 3.110694 1.481652 7.482727 9.126596 7.699090 6.558155 7.614577 5.085301 4.407553 7.602205 4.702394 8.261003 3.105501 8.078215 3.501476 2.437363 8.389906 9.674993 3.524312 0.000000 5.295156 8.390139 9.535842 9.280179 6.627345 2.426541 7.178704 9.388965 8.586547 8.972578 9.090029 6.160477 8.812650 7.010316 9.076843 4.814178 8.817038 8.969501 3.704969 1.523518 8.708672 10.678564 0.000000 4.747428 2.887095 4.885337 6.251431 4.661618 7.269664 2.860187 1.103659 2.171106 2.164156 2.609702 4.098814 3.470460 3.071484 4.019593 5.006685 4.623417 4.854130 6.277470 8.609280 5.862516 6.919645 9.620200 0.000000 5.885891 4.358768 5.577829 6.243118 4.476189 7.983227 3.445108 1.109320 2.139918 2.170614 3.221283 4.394222 2.930355 4.223432 4.448171 5.649401 4.232153 4.855832 6.796633 9.192415 6.700118 6.859630 10.384949 1.775141 0.000000 4.689140 4.262521 6.570706 6.625499 2.327445 6.243517 2.068660 2.207247 1.103592 2.921366 4.247439 2.499960 2.979721 3.357496 5.277977 3.938173 4.320037 5.317276 4.950375 7.358355 7.297942 7.656982 8.645594 3.096879 2.471571 0.000000 4.447126 2.962543 6.938116 7.681526 3.693032 6.764553 2.104241 2.179329 1.104821 3.526135 4.559239 3.278781 4.207832 2.730745 5.850961 4.400035 5.580789 6.291509 5.654463 8.074067 7.716264 8.603478 9.172202 2.435980 2.479443 1.800983 0.000000 5.167424 4.165277 2.609079 4.636558 5.498845 7.296588 4.101232 2.760833 3.990612 2.190378 1.095711 4.914813 3.439535 4.117995 2.152903 5.454523 3.908097 3.431301 6.501483 8.515952 3.651109 5.128588 9.413904 2.362252 3.458282 4.725033 4.616720 0.000000 5.781582 5.832756 5.335713 4.595801 2.828849 6.675358 3.549969 2.796899 2.967288 2.185290 3.433737 3.430092 1.095228 4.799320 3.919144 4.712142 2.166838 3.435939 5.377131 7.537273 6.105981 5.587689 8.919061 3.854043 2.948121 2.413281 3.956719 4.356734 0.000000 6.933007 7.566041 4.634528 2.618286 4.349674 7.086919 5.392269 4.759136 5.229503 3.457701 3.907397 4.930822 2.188435 6.429341 3.427780 5.756929 1.094747 2.155959 6.000568 7.619481 5.130582 3.687374 8.952024 5.606093 5.026029 4.833646 6.297474 5.002458 2.512249 0.000000 3.841315 6.355472 7.478995 6.796960 2.686410 2.137483 4.095649 6.100260 5.197677 5.717247 6.315758 2.708050 5.262334 4.673742 6.513604 2.133604 5.510346 6.159558 1.099674 2.603391 7.216897 8.267389 4.079477 6.671446 6.920903 4.936480 5.947610 6.920093 5.092598 5.570461 0.000000 5.097071 8.057424 8.227255 7.474877 5.228741 2.120771 6.281332 8.213292 7.532198 7.576857 7.780214 5.057043 7.159339 6.485560 7.617197 4.005628 6.997874 7.252526 2.719221 1.106985 7.494178 8.912743 2.191660 8.632744 9.137425 7.421336 8.306137 8.315683 7.240831 6.982797 2.632065 0.000000 5.131446 8.080336 9.453933 8.796401 5.166573 2.122778 6.290556 8.518790 7.541403 8.171374 8.607220 5.036045 7.781186 6.508705 8.696064 4.001272 7.894219 8.375423 2.691510 1.107315 8.888292 10.268076 2.191983 8.963930 9.390192 7.353904 8.148483 9.103874 7.647475 7.880750 2.560380 1.807246 0.000000 7.228589 7.597693 2.067796 3.928194 8.033835 8.133860 7.353853 6.802686 7.772925 5.625695 4.318288 7.520987 6.065207 7.217065 3.330488 7.422725 5.414387 4.066679 7.856067 8.895107 1.100809 3.982281 9.435194 6.606649 7.526106 8.293064 8.594275 4.296882 7.138411 6.127929 8.235004 8.346859 9.788247 0.000000 5.464610 6.189035 2.130772 3.791532 6.475776 6.378309 5.775076 5.687906 6.403877 4.584992 3.448717 5.861388 5.050991 5.603388 2.744262 5.647616 4.610870 3.520117 6.095939 7.233741 1.106559 4.461092 7.823178 5.542017 6.574071 6.934169 7.241851 3.505423 6.053362 5.390419 6.549447 6.778378 8.111723 1.806759 0.000000 6.790037 7.619167 2.141985 2.443819 6.891828 7.179090 6.720475 6.364788 7.172005 4.986190 3.964244 6.589031 5.027000 6.867470 2.715085 6.549130 4.122086 2.844085 6.792818 7.783377 1.105226 2.982825 8.501203 6.459321 7.091273 7.479863 8.133812 4.384334 6.030081 4.647840 6.977654 7.103815 8.598478 1.813397 1.810237 0.000000 9.167524 9.251284 3.763646 2.131233 7.597599 9.720159 7.889936 6.497830 7.605094 5.093960 4.617798 7.840077 4.607123 8.574208 3.513036 8.493789 3.481954 2.749494 8.864010 10.293447 4.455623 1.106641 11.389127 6.943321 6.622155 7.560058 8.564874 5.389868 5.385325 3.562724 8.668198 9.551846 10.801416 4.935429 5.352270 4.013679 0.000000 8.576748 8.653540 2.416552 2.142287 7.831031 9.322910 7.712955 6.460954 7.636457 5.057879 4.125233 7.787652 4.985028 8.117124 2.838972 8.212778 3.979651 2.715897 8.641625 9.984218 2.966826 1.104871 10.903908 6.649411 6.795994 7.831798 8.562903 4.641922 5.972382 4.414839 8.654705 9.285919 10.647782 3.227403 3.999343 2.725527 1.809246 0.000000 9.382527 9.908293 3.915113 2.068005 8.210894 9.548844 8.577508 7.593919 8.582598 6.099028 5.419864 8.363091 5.628806 9.126176 4.066227 8.734106 4.333586 3.331634 8.904291 9.954656 3.990527 1.100834 10.901875 7.965546 7.923414 8.586852 9.597380 6.125313 6.464408 4.329050 8.735938 9.109979 10.569445 4.306565 4.951242 3.250904 1.807047 1.813541 0.000000 6.377087 9.473943 10.310536 9.836750 7.392798 3.398721 8.151805 10.326849 9.525716 9.842712 9.968303 7.053502 9.575834 8.062153 9.861551 5.774063 9.482379 9.645845 4.568829 2.164073 9.421758 11.230323 1.104861 10.610458 11.300632 9.510203 10.142440 10.348847 9.653556 9.514459 4.745572 2.540039 2.542867 10.131155 8.593042 9.116687 11.948760 11.520400 11.365101 0.000000 5.207160 8.244169 10.121364 10.059208 6.876153 2.680158 7.240423 9.585782 8.672211 9.337586 9.508448 6.319420 9.277313 6.957092 9.639641 4.938431 9.429724 9.630120 3.971513 2.174763 9.363707 11.461654 1.102759 9.759801 10.579674 8.776191 9.137512 9.753056 9.334340 9.626870 4.470934 3.106834 2.532792 10.085020 8.418393 9.255809 12.147089 11.640101 11.753900 1.791596 0.000000 5.168786 8.217031 8.994667 8.936397 6.919981 2.675375 7.228547 9.314157 8.660530 8.823671 8.770692 6.332685 8.764627 6.931087 8.685504 4.938251 8.698296 8.678557 3.987364 2.174213 8.063019 10.275457 1.102814 9.455282 10.354472 8.828962 9.273064 9.025054 9.004882 8.912261 4.510305 2.533854 3.106760 8.704493 7.152577 7.898693 11.059943 10.419160 10.472791 1.791227 1.789725 0.000000 0.2394942 0.1392049 0.1108144 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= 261 262 262 263 264 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84793 LenC2= 14111 LenP2D= 42590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1771.04976457017 -1770.91930054384 0.130464026330 -1771.21730150125 -0.298000957412 -1771.31842612951 -0.101124628262 -1771.39249062839 -0.074064498879 -1771.40783223055 -0.015341602157 -1771.41109772797 -0.003265497422 -1771.41176342052 -0.000665692545 -1771.41182107721 -0.000057656694 -1771.41182503920 -0.000003961994 -1771.41185255814 -0.000027518935 -1771.41185247484 0.000000083303 -1771.41185287781 -0.000000402971 -1771.41185326693 -0.000000389126 -1771.41185330722 -0.000000040287 -1771.41185331041 -0.000000003193 -1771.41185331070 -0.000000000284 -1771.41185331072 -0.000000000025 -1771.41185331079 -0.000000000071 -1771.41185331 19 1.766019787863e+03 -8.650945763677e+03 2.873057501410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06919478e-01 1.87347677e+00 -1.00480904e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029871842 0.007162443 0.032920618 -0.000123435 -0.034115464 0.037661622 0.008923158 -0.001803282 0.004958959 -0.005273629 0.009154320 -0.001957103 0.034385209 0.010304745 -0.067217488 -0.008130454 0.008454649 0.001468471 0.008450882 0.001504803 -0.007446297 0.001716551 -0.011827850 0.011319775 -0.005439093 -0.008379954 -0.008321698 -0.004235848 -0.004831378 0.004183568 0.000276581 -0.001204146 -0.004556277 -0.025768040 -0.015415550 0.052155924 -0.000541194 -0.005205883 -0.009804895 0.008911136 0.014349204 -0.030464686 0.002007899 -0.009303790 -0.000456980 0.019919069 -0.010309355 -0.015056212 -0.001329132 -0.000364887 -0.002526227 -0.007675066 -0.001636885 -0.005232471 0.004026627 0.000101720 -0.006743278 -0.003237717 -0.002498948 0.007646592 0.006500427 0.003075945 0.008180581 -0.000151723 0.010573182 0.000290280 -0.008813571 0.007790889 0.003391242 0.000352281 0.001761916 -0.005836096 -0.003655513 -0.001032046 -0.002411816 -0.006065179 0.002340396 0.007741264 0.000632593 0.007205248 0.000336330 0.000074813 -0.000901174 0.003205734 0.000640754 -0.000257095 -0.000950723 0.000686757 0.002932873 -0.002009238 0.003674535 -0.001186505 -0.003537233 -0.000092665 0.003183729 -0.001807253 -0.001089113 0.002246032 -0.002682685 -0.002772879 0.008244762 0.004305840 -0.008200459 0.002967973 0.002319876 -0.001416155 0.005518060 -0.001947733 0.007770641 -0.003548644 -0.003308171 0.004625471 -0.001245871 0.005132739 0.009173962 0.003177729 0.001791452 -0.001914133 0.004466250 -0.002163882 -0.000562298 -0.002385229 -0.002825091 0.003609793 0.000937066 0.000252667 0.067217488 0.012154435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1771.43552061931 -1771.43552124300 -0.000000623690 -1771.43563809705 -0.000116854048 -1771.43563814211 -0.000000045069 -1771.43563821567 -0.000000073552 -1771.43563873076 -0.000000515092 -1771.43563878107 -0.000000050308 -1771.43563878218 -0.000000001110 -1771.43563878230 -0.000000000124 -1771.43563878229 0.000000000009 -1771.43563878229 0.000000000001 -1771.43563878 11 1.764719130518e+03 -8.580197576088e+03 2.838441885756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.126490 -88.056444 -18.830662 -18.776624 -18.775760 -18.763059 -14.074482 -10.029246 -10.011753 -9.994897 -9.983936 -9.954488 -9.954484 -9.954024 -9.946006 -9.936309 -9.935975 -9.912742 -9.912043 -9.905429 -9.901718 -9.899804 -9.898808 -7.727500 -7.658328 -5.750046 -5.745637 -5.737405 -5.681666 -5.675359 -5.668741 -1.006293 -0.977212 -0.958105 -0.938250 -0.907450 -0.784496 -0.772730 -0.738473 -0.717534 -0.710914 -0.677747 -0.672016 -0.661129 -0.630486 -0.615509 -0.604903 -0.586195 -0.584336 -0.548383 -0.541872 -0.519478 -0.501290 -0.483152 -0.463660 -0.456133 -0.452342 -0.440283 -0.436349 -0.433648 -0.418854 -0.409251 -0.405252 -0.395550 -0.383168 -0.381063 -0.378208 -0.376415 -0.373973 -0.372727 -0.366367 -0.363859 -0.359100 -0.350163 -0.335830 -0.333242 -0.330009 -0.323899 -0.321991 -0.312790 -0.309457 -0.305548 -0.292126 -0.278889 -0.265315 -0.244362 -0.238213 -0.226912 -0.223106 -0.204225 -0.199429 -0.195009 -0.193155 -0.107980 -0.055360 -0.032415 -0.031154 -0.025617 0.000000 0.023893 0.036078 0.042831 0.060457 0.068205 0.077082 0.080306 0.086659 0.101703 0.104438 0.110499 0.115061 0.119025 0.120890 0.132646 0.135760 0.141987 0.145057 0.150290 0.155513 0.163003 0.165851 0.166947 0.169430 0.171464 0.174837 0.176351 0.184058 0.185599 0.192191 0.198125 0.201555 0.212635 0.218931 0.226173 0.231317 0.236241 0.238614 0.244127 0.251092 0.254570 0.259855 0.264658 0.270835 0.276019 0.279664 0.281764 0.292760 0.298345 0.301965 0.312279 0.316174 0.317911 0.322890 0.335793 0.337962 0.347191 0.351699 0.358443 0.364430 0.368286 0.375360 0.380313 0.383315 0.395394 0.400741 0.407335 0.411373 0.415261 0.428226 0.433968 0.442193 0.453294 0.456395 0.458537 0.464460 0.476932 0.491840 0.507265 0.515277 0.520732 0.525189 0.532295 0.541706 0.543360 0.559879 0.562745 0.572663 0.594782 0.597787 0.602618 0.620394 0.633723 0.654111 0.664160 0.670263 0.702606 0.720021 0.734490 0.749550 0.763066 0.777441 0.779563 0.784936 0.799535 0.808465 0.825944 0.840976 0.847262 0.858082 0.868663 0.881706 0.886362 0.891547 0.916630 0.919040 0.928769 0.931462 0.948683 0.957312 0.969865 0.976092 1.001192 1.003463 1.017240 1.029404 1.037315 1.050018 1.054535 1.060483 1.072364 1.079533 1.109523 1.128861 1.134249 1.137275 1.143240 1.150756 1.166167 1.174348 1.182898 1.193871 1.202318 1.236914 1.256854 1.270558 1.342657 1.355086 1.460022 1.479160 1.695987 1.724567 1.742125 1.763845 5.086497 5.098247 5.130642 5.165845 5.193368 5.221174 7.391231 7.530909 22.298426 22.322456 22.401302 22.468105 22.516754 22.520453 22.527303 22.540501 22.576607 22.596375 22.600217 22.645541 22.671187 22.701124 22.717396 22.792603 31.478339 41.491604 41.551198 41.558950 41.571110 191.630479 191.805046 121.095728 121.096044 29.116394 29.117613 29.117597 29.117115 22.044765 15.956724 15.957926 15.955628 15.959636 15.955241 15.952608 15.955626 15.958014 15.958568 15.958574 15.956423 15.955791 15.956459 15.954167 15.953436 15.954490 18.392838 18.391390 17.454298 17.459864 17.472785 17.450298 17.462642 17.470200 2.562870 2.403165 2.434807 2.618595 2.137035 1.735792 1.614646 1.728132 1.866787 1.653104 1.656989 1.732240 2.038942 1.642202 1.700283 1.836850 1.764701 1.677216 1.489782 1.678156 1.609826 1.455906 1.577636 1.555825 1.086062 1.490125 1.324630 1.620664 1.572079 1.630832 1.359732 1.270781 1.225718 1.742293 1.378299 1.322648 1.466703 1.233962 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74112 1.22721 0.97966 1.00526 1.09874 0.89001 1.80219 1.79631 1.79525 0.20985 0.21075 0.21100 0.75234 0.67692 0.66377 0.67596 0.48435 0.48437 0.74105 1.22734 0.97778 1.00864 1.07530 0.86106 1.80330 1.79546 1.79690 0.21080 0.21228 0.21187 0.75115 0.64921 0.67062 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0.25388 0.50753 0.25343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.294936 0.098738 -0.306763 -0.301671 -0.246811 -0.227967 -0.078562 -0.556477 -0.397824 0.557704 -0.577315 0.318093 -0.368122 -0.516460 0.229457 -0.258025 -0.357347 0.173580 -0.070685 -0.231277 -0.530182 -0.530238 -0.665112 0.252764 0.226088 0.249688 0.254059 0.261405 0.243566 0.249990 0.264274 0.225639 0.221809 0.228361 0.224498 0.250139 0.221873 0.254360 0.226862 0.215356 0.238552 0.239048 0.00000 -6.11231090e-01 1.79486366e+00 -1.06096716e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5536 4.5621 -2.6967 5.5225 -132.2203 -135.6977 -154.6770 -16.9119 11.1450 4.9442 8.6447 5.1673 -13.8120 -16.9119 11.1450 4.9442 56.0424 94.3005 -91.4308 16.1475 136.0944 -89.4279 28.5745 58.4203 -52.9012 29.7748 -7121.3941 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AuxInfo=1/0/N:23,22,21,20,13,17,8,9,11,19,10,18,15,16,12,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,22.1/rA:42SS1OOO1ONCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s5s7;s10;s1s2s7;s3s11;s1s12;s13;s4s15s17;s6s16;s6;s3;s4;s20;s8;s8;s9;s9;s11;s13;s17;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000295598 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H19NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.30549999999977 0 1 AuxInfo=1/0/N:23,22,21,20,13,17,8,9,11,19,10,18,15,16,12,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,22.1/rA:42SS1OOO1ONCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s5s7;s10;s1s2s7;s3s11;s1s12;s13;s4s15s17;s6s16;s6;s3;s4;s20;s8;s8;s9;s9;s11;s13;s17;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14277.inp" -scrdir="/scratch/" chk=000295598-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 000295598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000067 0.088098 0.026016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2205.6009025337 284 652 284 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.30549999999977 AuxInfo=1/0/N:23,22,21,20,13,17,8,9,11,19,10,18,15,16,12,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,22.1/rA:42SS1OOO1ONCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s5s7;s10;s1s2s7;s3s11;s1s12;s13;s4s15s17;s6s16;s6;s3;s4;s20;s8;s8;s9;s9;s11;s13;s17;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097054 0.000000 6.542594 6.468823 0.000000 7.446524 8.082764 2.929959 0.000000 3.968690 5.127209 6.669776 6.162859 0.000000 3.159422 6.211066 7.805305 7.700712 4.338068 0.000000 2.659312 2.762614 5.973258 6.555700 2.375350 4.760095 0.000000 4.842220 3.546911 4.968431 5.793473 3.860819 7.000286 2.538076 0.000000 4.100589 3.215253 6.099536 6.633610 2.863731 6.160102 1.482336 1.550775 0.000000 5.005166 4.451020 3.739542 4.269895 3.774230 6.689344 3.061419 1.524106 2.598828 0.000000 5.202067 4.653990 2.427711 3.763883 4.830757 6.952998 3.883018 2.543385 3.733404 1.416191 0.000000 2.734773 4.044138 6.279176 6.296424 1.262922 3.749013 1.437115 3.553591 2.520388 3.604341 4.448984 0.000000 5.560545 5.574652 4.240814 3.730399 3.312232 6.602026 3.577338 2.573813 3.166267 1.419525 2.435426 3.597471 0.000000 1.843470 1.686890 6.083173 7.169773 3.598013 4.707361 1.389453 3.241176 2.518165 3.815810 4.230773 2.424423 4.624490 0.000000 5.915900 5.880266 1.417149 2.487566 5.413760 7.148776 4.919157 3.851552 4.930881 2.464356 1.410948 5.162805 2.824335 5.292252 0.000000 1.821196 4.256201 6.554377 6.713980 2.448775 2.388842 2.378760 4.689200 3.773898 4.608662 5.114701 1.470236 4.693208 2.595590 5.659417 0.000000 6.247754 6.640584 3.756994 2.430084 4.119997 6.824406 4.687742 3.866954 4.515891 2.459324 2.812826 4.458026 1.410483 5.621404 2.444965 5.294554 0.000000 6.431648 6.790727 2.483558 1.416581 5.127314 7.115002 5.279222 4.377332 5.261682 2.853947 2.451909 5.188367 2.451463 5.929346 1.423584 5.768275 1.411410 0.000000 2.844150 5.591356 7.198143 6.948598 2.967078 1.373234 3.675205 5.873154 4.979351 5.588288 6.050158 2.485585 5.405814 3.950847 6.344297 1.366371 5.747303 6.228087 0.000000 4.654735 7.699521 8.719368 8.228294 5.230561 1.495773 6.088764 8.250060 7.417589 7.805965 8.072205 4.920836 7.514645 6.167392 8.085595 3.720566 7.545435 7.853516 2.439445 0.000000 6.423337 6.933393 1.481284 3.129972 6.958635 7.267166 6.405706 5.942937 6.839248 4.697142 3.482315 6.495757 5.049750 6.387210 2.435064 6.456789 4.401767 3.108414 6.888263 8.046864 0.000000 8.673130 8.975366 3.110694 1.481651 7.482727 9.126597 7.699091 6.558155 7.614578 5.085300 4.407553 7.602206 4.702394 8.261003 3.105501 8.078215 3.501475 2.437363 8.389906 9.674994 3.524312 0.000000 5.295156 8.390139 9.535842 9.280179 6.627345 2.426541 7.178704 9.388965 8.586547 8.972579 9.090029 6.160477 8.812650 7.010316 9.076843 4.814178 8.817038 8.969502 3.704969 1.523517 8.708671 10.678564 0.000000 4.747428 2.887095 4.885338 6.251430 4.661618 7.269664 2.860187 1.103659 2.171106 2.164157 2.609701 4.098814 3.470460 3.071485 4.019594 5.006685 4.623417 4.854130 6.277470 8.609281 5.862516 6.919645 9.620200 0.000000 5.885892 4.358768 5.577830 6.243119 4.476189 7.983228 3.445109 1.109321 2.139919 2.170615 3.221282 4.394223 2.930355 4.223433 4.448172 5.649401 4.232154 4.855832 6.796633 9.192416 6.700118 6.859630 10.384950 1.775141 0.000000 4.689141 4.262521 6.570706 6.625499 2.327445 6.243518 2.068660 2.207247 1.103592 2.921366 4.247438 2.499960 2.979721 3.357496 5.277978 3.938173 4.320037 5.317276 4.950376 7.358356 7.297942 7.656982 8.645594 3.096879 2.471572 0.000000 4.447127 2.962543 6.938117 7.681526 3.693032 6.764554 2.104241 2.179329 1.104821 3.526136 4.559239 3.278782 4.207832 2.730746 5.850962 4.400036 5.580789 6.291509 5.654464 8.074068 7.716264 8.603478 9.172203 2.435980 2.479443 1.800983 0.000000 5.167424 4.165278 2.609079 4.636557 5.498845 7.296588 4.101233 2.760834 3.990613 2.190378 1.095711 4.914814 3.439535 4.117996 2.152903 5.454523 3.908097 3.431301 6.501484 8.515953 3.651108 5.128587 9.413904 2.362252 3.458283 4.725034 4.616721 0.000000 5.781582 5.832755 5.335713 4.595801 2.828848 6.675358 3.549969 2.796898 2.967288 2.185289 3.433737 3.430092 1.095228 4.799320 3.919145 4.712142 2.166838 3.435939 5.377131 7.537273 6.105981 5.587689 8.919061 3.854043 2.948121 2.413280 3.956719 4.356734 0.000000 6.933007 7.566041 4.634527 2.618286 4.349674 7.086919 5.392269 4.759136 5.229503 3.457701 3.907397 4.930822 2.188435 6.429341 3.427780 5.756929 1.094747 2.155958 6.000568 7.619481 5.130581 3.687374 8.952024 5.606093 5.026030 4.833646 6.297475 5.002458 2.512250 0.000000 3.841316 6.355472 7.478996 6.796961 2.686410 2.137483 4.095649 6.100261 5.197677 5.717247 6.315759 2.708050 5.262334 4.673741 6.513605 2.133604 5.510346 6.159559 1.099674 2.603391 7.216897 8.267390 4.079477 6.671446 6.920904 4.936481 5.947611 6.920094 5.092598 5.570461 0.000000 5.097070 8.057424 8.227255 7.474877 5.228741 2.120771 6.281332 8.213291 7.532197 7.576857 7.780214 5.057043 7.159339 6.485559 7.617197 4.005627 6.997874 7.252526 2.719220 1.106985 7.494178 8.912743 2.191660 8.632743 9.137425 7.421336 8.306137 8.315683 7.240830 6.982798 2.632064 0.000000 5.131446 8.080336 9.453934 8.796402 5.166573 2.122778 6.290556 8.518790 7.541403 8.171374 8.607220 5.036045 7.781186 6.508705 8.696065 4.001271 7.894219 8.375423 2.691511 1.107316 8.888292 10.268076 2.191983 8.963930 9.390193 7.353905 8.148484 9.103874 7.647475 7.880750 2.560380 1.807246 0.000000 7.228589 7.597693 2.067796 3.928194 8.033834 8.133861 7.353854 6.802686 7.772925 5.625695 4.318288 7.520987 6.065207 7.217065 3.330488 7.422726 5.414386 4.066679 7.856066 8.895107 1.100809 3.982281 9.435195 6.606649 7.526106 8.293064 8.594276 4.296882 7.138411 6.127929 8.235004 8.346860 9.788247 0.000000 5.464609 6.189035 2.130773 3.791532 6.475775 6.378310 5.775077 5.687906 6.403877 4.584992 3.448718 5.861388 5.050991 5.603388 2.744263 5.647616 4.610870 3.520117 6.095938 7.233741 1.106559 4.461093 7.823178 5.542017 6.574072 6.934169 7.241851 3.505423 6.053362 5.390419 6.549447 6.778378 8.111723 1.806760 0.000000 6.790036 7.619167 2.141985 2.443818 6.891828 7.179090 6.720475 6.364788 7.172004 4.986190 3.964245 6.589031 5.027000 6.867470 2.715085 6.549130 4.122085 2.844085 6.792817 7.783377 1.105226 2.982825 8.501203 6.459320 7.091273 7.479863 8.133812 4.384333 6.030081 4.647840 6.977655 7.103815 8.598478 1.813397 1.810238 0.000000 9.167524 9.251283 3.763645 2.131232 7.597598 9.720159 7.889936 6.497830 7.605094 5.093959 4.617797 7.840077 4.607123 8.574208 3.513035 8.493789 3.481954 2.749494 8.864009 10.293447 4.455623 1.106641 11.389126 6.943320 6.622156 7.560058 8.564874 5.389867 5.385324 3.562723 8.668198 9.551846 10.801415 4.935428 5.352270 4.013678 0.000000 8.576748 8.653539 2.416551 2.142286 7.831030 9.322910 7.712955 6.460953 7.636457 5.057878 4.125233 7.787651 4.985028 8.117124 2.838971 8.212778 3.979650 2.715896 8.641625 9.984218 2.966826 1.104871 10.903908 6.649410 6.795993 7.831797 8.562903 4.641921 5.972381 4.414839 8.654705 9.285919 10.647781 3.227403 3.999343 2.725527 1.809245 0.000000 9.382527 9.908292 3.915112 2.068004 8.210893 9.548844 8.577508 7.593919 8.582597 6.099027 5.419864 8.363091 5.628806 9.126176 4.066226 8.734106 4.333586 3.331634 8.904291 9.954656 3.990527 1.100834 10.901875 7.965546 7.923414 8.586852 9.597380 6.125313 6.464408 4.329050 8.735938 9.109979 10.569446 4.306564 4.951242 3.250904 1.807047 1.813541 0.000000 6.377087 9.473943 10.310535 9.836750 7.392798 3.398721 8.151805 10.326848 9.525716 9.842711 9.968303 7.053501 9.575834 8.062152 9.861551 5.774062 9.482379 9.645845 4.568828 2.164072 9.421757 11.230322 1.104860 10.610457 11.300632 9.510203 10.142441 10.348847 9.653556 9.514459 4.745571 2.540038 2.542866 10.131155 8.593042 9.116687 11.948759 11.520400 11.365101 0.000000 5.207160 8.244169 10.121364 10.059208 6.876153 2.680158 7.240424 9.585782 8.672212 9.337587 9.508449 6.319421 9.277313 6.957092 9.639642 4.938431 9.429724 9.630121 3.971513 2.174763 9.363707 11.461655 1.102760 9.759802 10.579675 8.776192 9.137514 9.753057 9.334341 9.626870 4.470934 3.106834 2.532792 10.085020 8.418393 9.255810 12.147089 11.640102 11.753900 1.791596 0.000000 5.168786 8.217031 8.994667 8.936397 6.919981 2.675375 7.228547 9.314157 8.660530 8.823672 8.770692 6.332685 8.764628 6.931086 8.685505 4.938251 8.698296 8.678557 3.987364 2.174213 8.063019 10.275457 1.102814 9.455282 10.354473 8.828962 9.273064 9.025054 9.004882 8.912261 4.510305 2.533854 3.106760 8.704494 7.152577 7.898693 11.059943 10.419160 10.472791 1.791227 1.789726 0.000000 C16H19NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.30549999999977 AuxInfo=1/0/N:23,22,21,20,13,17,8,9,11,19,10,18,15,16,12,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,22.1/rA:42SS1OOO1ONCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s5s7;s10;s1s2s7;s3s11;s1s12;s13;s4s15s17;s6s16;s6;s3;s4;s20;s8;s8;s9;s9;s11;s13;s17;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2394942 0.1392049 0.1108144 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= 17020 NPrTT= 84793 LenC2= 14111 LenP2D= 42590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1771.07703689104 -1770.58759757803 0.489439313014 -1771.16097469450 -0.573377116474 -1771.31296637562 -0.151991681121 -1771.39162248745 -0.078656111827 -1771.42793953894 -0.036317051488 -1771.43349253656 -0.005552997623 -1771.43527317941 -0.001780642843 -1771.43541391144 -0.000140732030 -1771.43542759701 -0.000013685571 -1771.43543097452 -0.000003377510 -1771.43551018556 -0.000079211041 -1771.43551013341 0.000000052152 -1771.43551032971 -0.000000196304 -1771.43551077100 -0.000000441285 -1771.43551081569 -0.000000044698 -1771.43551081771 -0.000000002014 -1771.43551081811 -0.000000000397 -1771.43551081814 -0.000000000030 -1771.43551081812 0.000000000012 -1771.43551082 20 1.764719706243e+03 -8.580198595000e+03 2.838442475405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517666. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 7.71D+02 1.47D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.32D+02 3.10D+00. 126 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.39D+00 1.07D-01. 126 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.21D-03 3.94D-03. 93 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.96D-07 2.89D-05. 12 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.56D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.86D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.959 -26.762 288.767 -0.138 -22.159 215.168 331.666 -91.572 630.519 6.910 -109.988 490.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4494.100S 2018-04-18T09:20:17.000+02:00 -88.12646 -88.05644 -18.83067 -18.77661 -18.77577 -18.76304 -14.07448 -10.02922 -10.01174 -9.99489 -9.98393 -9.95449 -9.95446 -9.95403 -9.94600 -9.93631 -9.93598 -9.91274 -9.91204 -9.90542 -9.90173 -9.89981 -9.89881 -7.72747 -7.65833 -5.75001 -5.74561 -5.73737 -5.68167 -5.67536 -5.66874 -1.00629 -0.97721 -0.95811 -0.93825 -0.90745 -0.78449 -0.77273 -0.73847 -0.71753 -0.71091 -0.67775 -0.67202 -0.66112 -0.63049 -0.61551 -0.60490 -0.58619 -0.58433 -0.54839 -0.54187 -0.51948 -0.50129 -0.48315 -0.46366 -0.45613 -0.45234 -0.44028 -0.43635 -0.43364 -0.41885 -0.40925 -0.40525 -0.39555 -0.38316 -0.38106 -0.37821 -0.37641 -0.37397 -0.37272 -0.36636 -0.36386 -0.35909 -0.35015 -0.33582 -0.33324 -0.33001 -0.32389 -0.32199 -0.31279 -0.30946 -0.30555 -0.29213 -0.27889 -0.26530 -0.24436 -0.23820 -0.22691 -0.22311 -0.20423 -0.19942 -0.19501 -0.19315 -0.10798 -0.05535 -0.03242 -0.03115 -0.02560 0.00001 0.02390 0.03608 0.04284 0.06046 0.06821 0.07710 0.08031 0.08666 0.10172 0.10444 0.11051 0.11507 0.11903 0.12090 0.13266 0.13577 0.14200 0.14506 0.15030 0.15551 0.16300 0.16585 0.16695 0.16943 0.17146 0.17486 0.17636 0.18406 0.18561 0.19224 0.19816 0.20161 0.21270 0.21893 0.22622 0.23134 0.23628 0.23864 0.24413 0.25111 0.25457 0.25987 0.26465 0.27083 0.27604 0.27969 0.28176 0.29279 0.29836 0.30208 0.31230 0.31620 0.31798 0.32293 0.33585 0.33799 0.34722 0.35173 0.35848 0.36444 0.36833 0.37537 0.38034 0.38336 0.39542 0.40072 0.40734 0.41140 0.41526 0.42827 0.43399 0.44224 0.45328 0.45641 0.45856 0.46445 0.47693 0.49186 0.50725 0.51528 0.52073 0.52518 0.53232 0.54171 0.54336 0.55991 0.56270 0.57266 0.59477 0.59776 0.60261 0.62038 0.63370 0.65412 0.66419 0.67025 0.70259 0.72004 0.73449 0.74958 0.76307 0.77743 0.77959 0.78496 0.79955 0.80848 0.82595 0.84098 0.84726 0.85810 0.86866 0.88172 0.88632 0.89156 0.91662 0.91905 0.92877 0.93146 0.94869 0.95733 0.96988 0.97607 1.00120 1.00347 1.01746 1.02942 1.03731 1.05004 1.05457 1.06049 1.07240 1.07953 1.10953 1.12888 1.13424 1.13727 1.14325 1.15080 1.16618 1.17436 1.18290 1.19390 1.20232 1.23693 1.25687 1.27055 1.34268 1.35512 1.46001 1.47919 1.69600 1.72456 1.74213 1.76384 5.08653 5.09829 5.13063 5.16584 5.19337 5.22119 7.39123 7.53093 22.29843 22.32247 22.40132 22.46811 22.51675 22.52047 22.52731 22.54050 22.57661 22.59637 22.60022 22.64554 22.67119 22.70114 22.71739 22.79260 31.47834 41.49160 41.55121 41.55896 41.57111 191.63049 191.80507 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.294439 0.098734 -0.306759 -0.301694 -0.247031 -0.227967 -0.078974 -0.556422 -0.397557 0.557805 -0.577219 0.318655 -0.368400 -0.516150 0.229413 -0.257779 -0.357225 0.173505 -0.070641 -0.231332 -0.530212 -0.530189 -0.664991 0.252730 0.226049 0.249560 0.254006 0.261364 0.243607 0.249953 0.264277 0.225629 0.221815 0.228372 0.224503 0.250157 0.221868 0.254365 0.226855 0.215336 0.238522 0.239023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S O O O O N C C C C C C C C C C C C C C C C 0.294439 0.098734 -0.306759 -0.301694 -0.247031 -0.227967 -0.078974 -0.077643 0.106010 0.557805 -0.315855 0.318655 -0.124793 -0.516150 0.229413 -0.257779 -0.107272 0.173505 0.193635 0.216112 0.172820 0.172900 0.027890 0.00000 -6.58504037e-01 1.96885113e+00 -6.40852931e-01 2.14958846e+02 -2.67616868e+01 2.88766674e+02 -1.37871038e-01 -2.21588091e+01 2.15168444e+02 -15.6716 -6.9972 -5.6740 -3.0557 -0.0014 0.0013 0.0022 8.1706 16.4248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2386 -3.1193 15.7672 22.3023 50.1897 58.9388 64.6654 80.5346 97.4470 106.2246 111.2834 122.1313 149.8363 162.9278 175.0537 190.7627 212.6477 225.4144 236.0795 246.1921 249.3364 268.4756 274.1828 293.7538 325.7341 346.6169 367.3112 396.3698 406.6195 421.7130 424.8033 445.2758 482.7299 495.8440 523.3714 529.8030 566.5381 574.7746 627.1839 637.3343 684.0150 708.8209 711.2785 726.0202 747.6896 807.1577 809.9381 823.5837 851.7726 857.2957 866.1691 896.5444 933.3479 946.0327 950.1301 961.6159 975.1771 1000.4627 1026.0377 1046.0357 1093.0560 1098.9421 1113.7467 1115.8953 1130.2506 1138.5748 1143.7579 1153.6598 1157.7148 1163.9294 1195.4271 1201.3874 1229.2206 1245.6087 1258.9744 1268.1195 1292.4941 1299.9182 1315.7770 1348.0605 1364.8140 1370.0684 1382.4494 1402.2440 1403.9809 1423.5719 1442.8847 1454.2921 1457.4563 1459.4676 1460.5106 1467.6507 1472.3612 1477.9697 1484.7649 1487.0646 1488.3309 1575.3876 1610.2527 1614.4703 1652.8806 2970.3959 2972.1147 2979.3474 2982.3765 3002.4587 3018.4586 3047.9870 3056.8199 3066.7729 3068.3568 3088.0563 3099.9326 3105.7296 3113.6334 3118.8002 3119.0480 3140.3556 3143.6387 3164.0254 2.1432 4.6002 6.4551 4.4617 5.1548 5.1028 4.6053 6.1057 4.8068 2.9282 4.7770 4.0597 3.0072 1.1644 1.2445 3.2968 4.6016 3.5054 1.5661 3.3903 4.6961 6.2614 3.5730 4.2775 3.1872 4.1195 4.7881 8.4636 6.4736 4.0773 4.3346 4.0968 5.1810 3.6621 17.3151 7.0116 4.6012 4.3344 3.5461 5.2321 4.2224 6.9307 6.0156 6.1580 3.4114 1.1920 2.1010 1.8838 2.6341 4.5394 1.4735 1.6918 3.3774 2.8983 2.4614 2.6952 4.0137 2.5758 2.7579 2.5513 3.0701 3.0433 1.2421 1.2416 1.4599 3.5347 1.5092 1.3756 1.5172 2.8320 1.8325 1.6140 2.1784 2.4275 1.1456 2.2002 2.3010 1.3593 2.4206 1.5408 1.3314 4.2994 1.6089 1.2544 1.9727 1.1722 1.3440 1.1317 1.0547 1.0648 1.0390 1.1436 1.0710 1.0667 1.0678 1.9758 1.2552 6.8392 11.1736 6.7676 7.2742 1.0307 1.0309 1.0654 1.0556 1.0367 1.0596 1.1087 1.0963 1.1038 1.1039 1.1031 1.0988 1.0916 1.1021 1.1027 1.1027 1.0879 1.0918 1.0965 0.0002 0.0000 0.0009 0.0013 0.0077 0.0104 0.0113 0.0233 0.0269 0.0195 0.0349 0.0357 0.0398 0.0182 0.0225 0.0707 0.1226 0.1049 0.0514 0.1211 0.1720 0.2659 0.1583 0.2175 0.1992 0.2916 0.3806 0.7834 0.6306 0.4272 0.4609 0.4786 0.7113 0.5305 2.7944 1.1596 0.8701 0.8437 0.8219 1.2522 1.1640 2.0516 1.7931 1.9124 1.1236 0.4575 0.8120 0.7528 1.1260 1.9657 0.6513 0.8012 1.7335 1.5283 1.3092 1.4684 2.2488 1.5190 1.7107 1.6448 2.1612 2.1654 0.9078 0.9109 1.0988 2.6998 1.1632 1.0787 1.1981 2.2605 1.5429 1.3725 1.9393 2.2191 1.0699 2.0846 2.2647 1.3533 2.4691 1.6497 1.4612 4.7549 1.8116 1.4532 2.2910 1.3997 1.6485 1.4102 1.3200 1.3363 1.3057 1.4513 1.3680 1.3728 1.3869 2.5742 1.6382 10.0007 17.0700 10.3931 11.7090 5.3579 5.3655 5.5717 5.5320 5.5062 5.6880 6.0689 6.0354 6.1165 6.1237 6.1978 6.2214 6.2037 6.2949 6.3194 6.3207 6.3211 6.3569 6.4678 0.3826 0.1281 0.1222 2.2330 2.1478 0.7811 1.4844 2.8710 3.9996 4.3024 1.1505 2.4770 1.7664 0.7044 0.2853 7.9684 0.6164 7.2065 2.6329 5.6889 0.9993 5.3131 5.0607 3.6228 3.5160 1.5892 3.5912 8.5440 8.9968 5.6714 7.2752 4.2400 29.7836 6.6249 2.7570 1.2834 6.9662 15.4193 5.6078 21.9772 11.8715 23.6099 0.3204 6.1388 4.3624 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