Gaussian 09 GINC-KIMIK2074 CBGUSER 000289344 EM64L-G09RevD.01 13-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 306.2737999999998 0 1 AuxInfo=1/0/N:12,13,17,23,14,15,21,22,10,11,19,20,9,8,6,7,18,5,16,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1/rA:46SOO1NCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s4s8;s7;s7;s4;s4;s10;s11;s2s3;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30527.inp" -scrdir="/scratch/" chk=000289344.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289344 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 32 16 16 14 12 12 12 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 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 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 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 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 6 8 5 16 16 9 12 13 6 7 24 25 26 10 11 9 27 28 29 30 14 31 15 32 33 34 35 36 37 38 17 39 17 40 18 41 19 20 21 42 22 43 23 44 23 45 46 1.8208 1.8251 1.4713 1.3824 1.2099 1.5034 1.4932 1.4932 1.5245 1.5102 1.1187 1.1033 1.1071 1.4018 1.4015 1.5294 1.104 1.1061 1.1142 1.1119 1.3978 1.0889 1.3972 1.0913 1.1021 1.0994 1.1023 1.1015 1.0998 1.102 1.3988 1.0888 1.3988 1.0887 1.4822 1.0885 1.4046 1.4024 1.3961 1.0932 1.3973 1.0942 1.3998 1.0889 1.3989 1.0888 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 6 5 9 9 12 2 2 2 6 6 7 1 1 1 5 5 25 5 5 10 1 1 1 9 9 27 4 4 4 8 8 29 7 7 14 7 7 15 4 4 4 33 33 34 4 4 4 36 36 37 10 10 17 11 11 17 2 2 3 14 14 15 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 16 12 13 13 6 7 24 7 24 24 5 25 26 25 26 26 10 11 11 9 27 28 27 28 28 8 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 17 40 40 3 18 18 15 41 41 19 20 20 21 42 42 22 43 43 23 44 44 23 45 45 22 46 46 102.0873 117.7492 110.6879 111.0321 110.2346 102.8551 108.3303 108.1491 112.3266 112.6659 111.9434 104.4917 112.5506 109.4722 111.3015 111.8497 107.2384 119.501 120.5033 119.9934 106.022 110.3178 111.2038 111.8159 110.5186 107.0256 107.5207 109.2026 112.9766 109.6847 111.0608 106.3702 119.8233 120.3628 119.8123 119.9673 119.4057 120.6228 108.9347 115.0611 108.9287 108.241 106.8431 108.5257 109.2456 114.9635 108.763 108.2187 107.0594 108.3073 120.177 119.8327 119.9896 120.0696 119.8981 120.0323 121.3656 110.122 128.5116 119.9681 120.0022 120.0293 118.1111 121.4714 120.4156 119.6302 119.6066 120.763 119.5947 119.6463 120.7587 120.0093 119.9201 120.0705 120.0598 119.8566 120.0836 120.2897 119.8239 119.8863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 16 16 16 5 5 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 2 2 2 7 7 7 24 24 24 2 2 6 6 24 24 5 5 11 11 5 5 10 10 1 1 1 27 27 27 28 28 28 7 7 31 31 7 7 32 32 10 10 39 39 11 11 40 40 2 2 3 3 16 16 20 20 16 16 19 19 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 8 8 8 5 5 5 16 16 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 25 26 9 27 28 6 7 24 3 18 8 29 30 8 29 30 33 34 35 33 34 35 36 37 38 36 37 38 1 25 26 1 25 26 1 25 26 10 11 10 11 10 11 14 31 14 31 15 32 15 32 4 29 30 4 29 30 4 29 30 17 39 17 39 17 40 17 40 15 41 15 41 14 41 14 41 19 20 19 20 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 -147.2645 -26.3603 92.7944 170.4162 -68.3438 50.2465 141.1637 -99.7526 21.7728 1.3322 -178.9675 152.4617 33.5149 -84.6387 -84.7667 156.2865 38.1328 -177.897 60.3858 -61.6983 58.869 -62.8482 175.0677 57.6443 -64.213 174.181 -179.3226 58.82 -62.786 -43.1862 -164.9168 75.1464 -159.4459 78.8235 -41.1132 73.0161 -48.7145 -168.6513 149.2561 -31.2985 -97.8247 81.6207 30.0964 -150.4582 179.0784 -1.3783 -0.3699 179.1734 -179.3069 1.4346 0.1358 -179.1227 -178.6777 -60.0406 57.2515 61.0522 179.6892 -63.0187 -58.0627 60.5743 177.8664 0.2775 179.9699 -179.2684 0.4241 0.1918 -179.7079 179.4412 -0.4585 0.0494 179.8214 -179.6425 0.1294 -0.2848 179.9433 179.6148 -0.1571 -167.5968 12.9054 12.0761 -167.4217 -179.8052 0.0294 -0.3019 179.5327 179.7073 -0.091 0.221 -179.5774 0.1731 -179.9273 -179.6595 0.2401 -0.0116 -179.9363 179.7844 -0.1403 0.0347 179.9578 -179.8648 0.0584 -0.1162 179.9607 179.8083 -0.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 17766 NPrTT= 88961 LenC2= 14636 LenP2D= 43937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.63D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00176 0.00263 0.00292 0.00419 0.00453 0.00496 0.00512 0.00678 0.00956 0.01510 0.01726 0.01917 0.02010 0.02052 0.02075 0.02080 0.02091 0.02095 0.02098 0.02106 0.02107 0.02110 0.02113 0.02113 0.02116 0.02119 0.02120 0.02122 0.02146 0.04654 0.04733 0.05045 0.05121 0.05373 0.05523 0.05799 0.06220 0.06413 0.06836 0.06938 0.07233 0.07305 0.08330 0.09123 0.11052 0.11681 0.12544 0.12767 0.13668 0.15821 0.15929 0.15948 0.15976 0.15995 0.15999 0.16000 0.16000 0.16007 0.16008 0.16026 0.16042 0.16056 0.16120 0.16150 0.16245 0.17733 0.17785 0.18272 0.19366 0.19836 0.20793 0.21919 0.21999 0.22002 0.22018 0.22978 0.23531 0.23643 0.24378 0.24794 0.24954 0.25131 0.25579 0.26967 0.28245 0.29742 0.31327 0.31394 0.31962 0.32168 0.32359 0.32647 0.32926 0.33077 0.33155 0.33301 0.33425 0.33459 0.33489 0.33529 0.33600 0.33736 0.34018 0.34140 0.34427 0.34454 0.34726 0.34816 0.34846 0.34942 0.34953 0.34960 0.34962 0.34983 0.35113 0.35696 0.37955 0.41599 0.41718 0.41767 0.42093 0.45312 0.45423 0.45528 0.45747 0.45841 0.45904 0.46190 0.46977 0.51111 0.87310 RFO step: Lambda=-1.12661756D-08. 1 2 3 0.00282318 0.00000273 0.00000000 0.00000131 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 3.56667 3.59256 2.83208 2.64692 2.37376 2.80269 2.79250 2.79166 2.90321 2.87768 2.08817 2.08536 2.08399 2.67558 2.68114 2.90831 2.08489 2.08375 2.08843 2.11664 2.67097 2.07212 2.66654 2.07134 2.08827 2.11612 2.08649 2.08526 2.11698 2.08749 2.67140 2.07049 2.67446 2.07080 2.81947 2.07073 2.68201 2.68163 2.66389 2.06927 2.66603 2.06594 2.67529 2.06990 2.67465 2.07008 2.07096 1.72049 2.03381 1.97045 1.97530 1.95104 1.84208 1.91338 1.88117 1.96824 1.93662 1.91892 1.98182 1.88931 1.85004 1.91815 1.93090 1.89033 2.09627 2.10595 2.08079 1.89947 1.88421 1.90312 1.95465 1.91261 1.90897 1.93905 1.89351 1.95436 1.89096 1.91701 1.86629 2.10220 2.08692 2.09396 2.10105 2.08825 2.09365 1.90977 1.98211 1.91633 1.88149 1.88385 1.88757 1.92816 1.97166 1.91205 1.88401 1.87893 1.88625 2.09576 2.09211 2.09527 2.09695 2.09312 2.09311 2.14759 1.95268 2.18291 2.08955 2.09690 2.09671 2.05808 2.13188 2.09322 2.09494 2.06932 2.11892 2.09140 2.08100 2.11077 2.09454 2.09341 2.09524 2.09738 2.09200 2.09381 2.09489 2.09417 2.09413 -1.46348 0.67150 2.69638 2.91510 -1.24284 0.82951 2.52253 -1.63628 0.45206 -0.00489 3.13945 2.67079 0.59395 -1.46169 -1.37400 2.83234 0.77669 -3.04799 1.13216 -0.98339 0.98423 -1.11880 3.04883 0.96674 -1.14561 3.03381 -3.06805 1.10279 -1.00098 -1.15457 3.00969 0.92303 3.04010 0.92117 -1.16549 0.87854 -1.24039 2.95614 2.22133 -0.94046 -2.01502 1.10637 0.15627 -3.00552 3.10877 -0.04874 -0.01291 3.11276 -3.11353 0.05165 0.00804 -3.10996 3.07458 -1.13023 0.90260 0.99278 3.07116 -1.17920 -1.12894 0.94944 2.98227 0.00716 3.13783 -3.11844 0.01222 0.00258 -3.13500 3.12051 -0.01707 0.00356 3.13632 -3.12708 0.00567 -0.00841 -3.14117 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0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00008 -0.00006 -0.00001 0.00007 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00005 -0.00003 -0.00005 0.00003 -0.00003 0.00003 -0.00004 0.00006 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00006 0.00005 -0.00008 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00020 -0.00019 -0.00080 -0.00073 -0.00078 -0.00052 -0.00048 -0.00049 0.00034 0.00033 0.00045 0.00051 0.00052 0.00040 0.00047 0.00047 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00037 0.00036 0.00036 0.00032 0.00031 0.00031 0.00025 0.00022 0.00026 0.00024 0.00021 0.00025 0.00020 0.00017 0.00021 0.00014 0.00009 0.00020 0.00015 0.00021 0.00016 0.00002 0.00003 0.00008 0.00008 0.00003 -0.00002 -0.00002 -0.00008 0.00009 0.00005 0.00004 -0.00001 -0.00005 -0.00007 0.00003 -0.00001 -0.00003 -0.00008 -0.00003 -0.00009 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00004 0.00001 -0.00002 -0.00004 0.00001 0.00004 0.00001 0.00003 -0.00008 -0.00004 -0.00008 -0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00005 0.00001 0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00004 -0.00005 0.00003 0.00000 -0.00002 -0.00005 -0.00003 0.00000 0.00008 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00004 0.00008 0.00003 0.00012 -0.00008 -0.00004 0.00001 -0.00003 0.00001 -0.00009 0.00014 -0.00005 -0.00005 0.00005 0.00000 0.00007 -0.00009 0.00001 0.00004 0.00015 -0.00019 0.00005 0.00000 -0.00005 0.00009 -0.00002 -0.00001 -0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00006 0.00003 -0.00001 0.00000 -0.00007 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00029 0.00027 0.00032 -0.00302 -0.00285 -0.00294 -0.00101 -0.00096 -0.00102 0.00012 0.00010 0.00077 0.00081 0.00080 0.00085 0.00089 0.00088 0.00027 0.00023 0.00023 0.00016 0.00012 0.00012 0.00071 0.00064 0.00066 0.00076 0.00068 0.00070 0.00045 0.00037 0.00037 0.00047 0.00038 0.00038 0.00047 0.00039 0.00038 0.00015 0.00015 0.00026 0.00026 0.00023 0.00024 0.00008 0.00012 0.00007 0.00012 -0.00005 -0.00009 -0.00005 -0.00008 0.00004 0.00003 0.00000 -0.00020 -0.00021 -0.00024 -0.00017 -0.00018 -0.00021 -0.00005 0.00000 -0.00010 -0.00005 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00011 0.00013 0.00008 0.00011 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 3.56664 3.59252 2.83203 2.64695 2.37376 2.80266 2.79245 2.79162 2.90320 2.87776 2.08818 2.08534 2.08400 2.67556 2.68116 2.90829 2.08486 2.08375 2.08842 2.11668 2.67099 2.07213 2.66654 2.07133 2.08828 2.11611 2.08649 2.08526 2.11699 2.08750 2.67140 2.07049 2.67447 2.07080 2.81946 2.07074 2.68201 2.68163 2.66390 2.06927 2.66604 2.06593 2.67529 2.06990 2.67465 2.07008 2.07096 1.72057 2.03382 1.97041 1.97539 1.95107 1.84220 1.91330 1.88114 1.96825 1.93659 1.91893 1.98173 1.88945 1.84999 1.91810 1.93095 1.89034 2.09634 2.10587 2.08080 1.89951 1.88436 1.90292 1.95470 1.91261 1.90892 1.93914 1.89349 1.95435 1.89089 1.91699 1.86631 2.10217 2.08694 2.09396 2.10106 2.08824 2.09365 1.90979 1.98212 1.91629 1.88150 1.88382 1.88758 1.92821 1.97169 1.91203 1.88401 1.87887 1.88623 2.09577 2.09211 2.09525 2.09693 2.09312 2.09312 2.14758 1.95267 2.18292 2.08955 2.09687 2.09673 2.05810 2.13186 2.09323 2.09494 2.06934 2.11891 2.09140 2.08101 2.11077 2.09453 2.09341 2.09524 2.09738 2.09200 2.09380 2.09489 2.09416 2.09413 -1.46319 0.67176 2.69669 2.91208 -1.24570 0.82658 2.52152 -1.63725 0.45103 -0.00476 3.13955 2.67156 0.59476 -1.46090 -1.37316 2.83322 0.77757 -3.04773 1.13240 -0.98316 0.98439 -1.11867 3.04896 0.96744 -1.14497 3.03446 -3.06730 1.10348 -1.00028 -1.15411 3.01006 0.92340 3.04056 0.92155 -1.16511 0.87901 -1.24000 2.95652 2.22148 -0.94031 -2.01477 1.10663 0.15651 -3.00528 3.10885 -0.04862 -0.01283 3.11288 -3.11358 0.05156 0.00799 -3.11005 3.07462 -1.13020 0.90260 0.99258 3.07095 -1.17944 -1.12911 0.94926 2.98206 0.00711 3.13783 -3.11854 0.01218 0.00258 -3.13499 3.12054 -0.01703 0.00356 3.13633 -3.12713 0.00563 -0.00838 -3.14115 3.12919 -0.00358 -3.10477 0.04008 0.03961 -3.09873 -3.14071 0.00067 -0.00229 3.13908 3.13970 0.00381 0.00142 -3.13446 0.00131 -3.14036 -3.14005 0.00145 0.00042 -3.13921 3.13621 -0.00342 0.00053 3.14085 -3.14098 -0.00066 -0.00140 3.14147 3.13822 -0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.011209 0.002823 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.131426e-08 Optimization completed on the basis of negligible forces. -- 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 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 6 8 5 16 16 9 12 13 6 7 24 25 26 10 11 9 27 28 29 30 14 31 15 32 33 34 35 36 37 38 17 39 17 40 18 41 19 20 21 42 22 43 23 44 23 45 46 1.8874 1.9011 1.4987 1.4007 1.2561 1.4831 1.4777 1.4773 1.5363 1.5228 1.105 1.1035 1.1028 1.4159 1.4188 1.539 1.1033 1.1027 1.1051 1.1201 1.4134 1.0965 1.4111 1.0961 1.1051 1.1198 1.1041 1.1035 1.1203 1.1047 1.4136 1.0957 1.4153 1.0958 1.492 1.0958 1.4193 1.4191 1.4097 1.095 1.4108 1.0932 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 6 5 9 9 12 2 2 2 6 6 7 1 1 1 5 5 25 5 5 10 1 1 1 9 9 27 4 4 4 8 8 29 7 7 14 7 7 15 4 4 4 33 33 34 4 4 4 36 36 37 10 10 17 11 11 17 2 2 3 14 14 15 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 16 12 13 13 6 7 24 7 24 24 5 25 26 25 26 26 10 11 11 9 27 28 27 28 28 8 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 17 40 40 3 18 18 15 41 41 19 20 20 21 42 42 22 43 43 23 44 44 23 45 45 22 46 46 98.5768 116.5286 112.8982 113.1765 111.7866 105.5431 109.6285 107.7833 112.7717 110.9601 109.946 113.5497 108.2494 105.9994 109.9019 110.6324 108.3082 120.1072 120.6622 119.2206 108.8317 107.9571 109.0405 111.9934 109.5845 109.3762 111.0994 108.49 111.9767 108.3438 109.8367 106.9305 120.4469 119.5716 119.9752 120.3812 119.6479 119.9572 109.4217 113.5667 109.7976 107.8015 107.9366 108.1495 110.4752 112.9678 109.5523 107.9458 107.6548 108.0744 120.0781 119.8689 120.0501 120.1464 119.9267 119.9265 123.048 111.8803 125.0716 119.7223 120.1433 120.1325 117.9193 122.1476 119.9328 120.0315 118.5633 121.4052 119.8284 119.2323 120.9384 120.008 119.9433 120.0487 120.171 119.8626 119.9663 120.0281 119.9872 119.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 16 16 16 5 5 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 2 2 2 7 7 7 24 24 24 2 2 6 6 24 24 5 5 11 11 5 5 10 10 1 1 1 27 27 27 28 28 28 7 7 31 31 7 7 32 32 10 10 39 39 11 11 40 40 2 2 3 3 16 16 20 20 16 16 19 19 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 8 8 8 5 5 5 16 16 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 25 26 9 27 28 6 7 24 3 18 8 29 30 8 29 30 33 34 35 33 34 35 36 37 38 36 37 38 1 25 26 1 25 26 1 25 26 10 11 10 11 10 11 14 31 14 31 15 32 15 32 4 29 30 4 29 30 4 29 30 17 39 17 39 17 40 17 40 15 41 15 41 14 41 14 41 19 20 19 20 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 -83.8511 38.4738 154.4911 167.0229 -71.2097 47.5276 144.5301 -93.7522 25.9009 -0.28 179.8773 153.0253 34.0307 -83.749 -78.7246 162.2809 44.5012 -174.6372 64.8681 -56.3443 56.3923 -64.1024 174.6853 55.3898 -65.6384 173.8243 -175.7864 63.1853 -57.352 -66.1519 172.4425 52.8855 174.1848 52.7792 -66.7779 50.3367 -71.0689 169.3741 127.2729 -53.8846 -115.4523 63.3901 8.9538 -172.2037 178.1197 -2.7928 -0.7394 178.3481 -178.392 2.9596 0.4606 -178.1879 176.1606 -64.7572 51.7152 56.8822 175.9644 -67.5631 -64.6834 54.3988 170.8712 0.4103 179.7843 -178.6736 0.7004 0.1478 -179.6222 178.7921 -0.978 0.2042 179.6979 -179.1686 0.3251 -0.4819 -179.9756 179.2881 -0.2056 -177.8964 2.2888 2.2647 -177.5501 -179.9485 0.0387 -0.1294 179.8578 179.8928 0.2181 0.0816 -179.5931 0.0728 -179.9305 -179.914 0.0827 0.0225 -179.8642 179.6916 -0.1951 0.0314 179.9577 -179.9653 -0.039 -0.0793 179.9944 179.8073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 306.2737999999998 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6.447598 6.012513 1.491997 6.710636 0.000000 6.110746 3.700607 2.887517 8.569653 4.956048 6.018411 5.626125 7.085806 7.468763 6.290866 6.069969 8.866288 9.854635 7.260485 7.064253 2.494659 7.611881 1.419259 0.000000 5.045960 2.771267 3.712516 8.479088 4.268824 4.870365 5.000530 6.549241 7.142839 6.119593 5.032402 9.061826 9.531220 7.086059 6.166132 2.548126 7.109996 1.419057 2.457221 0.000000 7.147185 4.847017 4.296255 9.703539 6.211489 7.159380 6.862386 8.263916 8.550251 7.600548 7.136067 9.920300 10.984738 8.504164 8.085724 3.796928 8.729015 2.450316 1.409668 2.832867 0.000000 6.262762 4.181921 4.887593 9.623560 5.679487 6.227471 6.361019 7.809507 8.267279 7.460208 6.279575 10.094700 10.695986 8.356730 7.316424 3.831620 8.296650 2.448614 2.828992 1.410804 2.452120 0.000000 7.214298 5.040286 5.123203 10.187406 6.515481 7.249922 7.177777 8.585676 8.911822 8.113957 7.227610 10.492598 11.373349 8.995046 8.198445 4.319293 9.037122 2.827997 2.446942 2.449640 1.415701 1.415363 0.000000 2.998705 2.116281 2.339106 5.152960 1.105014 2.189946 2.165191 3.159662 4.299360 2.622529 3.458637 6.096636 6.112956 4.033198 4.618873 2.523020 4.850559 3.980199 4.937180 4.745776 6.282345 6.133397 6.790668 0.000000 2.466679 3.388840 4.816963 5.198453 2.175373 1.103524 2.746363 2.807152 4.324860 3.496206 3.406286 6.533458 5.560037 4.564747 4.497186 4.538533 4.985824 5.743475 6.988229 5.947752 8.180858 7.314157 8.323910 2.601940 0.000000 2.434303 2.600792 4.702371 6.279159 2.184130 1.102800 2.866308 3.792051 5.093789 4.128077 2.963961 7.489035 6.750473 5.131990 4.251444 3.977323 5.184620 4.826916 6.207465 4.658220 7.214872 5.937576 7.101914 3.099466 1.788436 0.000000 2.474814 5.065345 5.844198 2.755903 4.057444 3.112371 5.061371 1.103277 2.203984 5.464622 6.002249 4.202161 2.890747 6.652842 7.102099 5.838326 7.387824 7.005599 8.048167 7.349998 9.233747 8.633241 9.496226 3.794510 2.682148 3.934500 0.000000 2.489545 4.101879 4.285168 2.780360 3.127832 2.899268 4.236227 1.102671 2.173042 4.476067 5.445164 3.934707 3.664047 5.799227 6.576025 4.539828 6.728412 5.815791 6.692072 6.453579 7.964380 7.765405 8.439326 2.453522 2.800341 3.966325 1.800092 0.000000 2.996752 5.078970 5.031194 2.112017 4.761958 4.465752 6.168960 2.158815 1.105149 6.613150 7.280032 2.527458 3.389221 8.004788 8.562841 5.182278 8.884026 6.024468 6.663808 6.581101 7.709514 7.637748 8.150311 4.136804 4.755339 5.311365 3.094798 2.449968 0.000000 2.900584 5.825574 6.372591 2.167385 5.410523 4.594892 6.782903 2.189304 1.120078 7.372494 7.712992 2.959876 2.660775 8.708958 8.998721 6.284109 9.445035 7.077669 7.920414 7.338523 8.889761 8.376074 9.097827 5.056950 4.721483 5.254652 2.602572 3.096613 1.787984 0.000000 5.121522 3.883745 3.557226 6.510182 2.745610 3.828719 2.177011 4.845137 6.070507 1.096520 3.438621 7.476019 7.305971 2.179169 3.920046 4.114737 3.442309 5.552300 6.296219 6.432456 7.670862 7.783290 8.327124 2.357227 3.676632 4.582541 5.130457 3.923818 6.048975 6.959359 0.000000 4.722378 2.803803 4.689917 8.346828 2.761421 3.062879 2.180140 5.899974 7.249434 3.438250 1.096106 9.489590 8.951672 3.920742 2.176522 3.938427 3.442107 4.614901 5.896523 4.452400 6.830443 5.634144 6.720058 3.819456 3.525153 2.518190 6.106670 5.699601 7.284030 7.587761 4.343607 0.000000 6.179301 8.310255 7.800797 2.119162 7.636476 7.361391 8.764103 4.551043 3.413998 8.743415 10.030972 1.105064 2.667208 9.975169 11.121131 8.318583 11.098435 9.306460 9.740062 10.045346 10.829674 11.104197 11.469102 6.796946 7.212952 8.326740 4.827767 4.598152 3.567057 3.932492 7.907532 10.270710 0.000000 5.541865 7.940913 7.707109 2.181935 7.511924 7.071140 8.830270 4.309587 2.826939 9.090273 9.983100 1.119801 2.797266 10.419556 11.206576 7.994181 11.406464 8.775200 9.248813 9.327794 10.196569 10.267594 10.674547 6.818025 7.115038 7.903119 4.723875 4.687155 2.865376 2.902146 8.388227 10.031445 1.797706 0.000000 5.230177 7.016685 6.357690 2.123206 6.581438 6.492892 7.829564 3.912363 2.696585 7.934792 9.093853 1.104121 3.399822 9.256617 10.266683 6.856424 10.342525 7.724129 8.065938 8.501074 9.107649 9.493937 9.773396 5.720379 6.592264 7.444275 4.574567 3.868735 2.301945 3.358281 7.129429 9.268182 1.786550 1.800918 0.000000 4.435447 7.185223 7.652341 2.130835 6.195372 5.322237 7.150910 2.837768 2.704474 7.341081 8.145124 3.405486 1.103472 8.455633 9.163968 7.805833 9.304507 8.945998 9.857548 9.349219 11.023559 10.572338 11.351871 5.762848 4.815645 6.105853 2.210244 3.391915 3.759696 2.886674 6.835551 8.298814 3.664664 3.818772 4.234156 0.000000 5.089289 8.036551 8.414310 2.174601 7.301146 6.425991 8.457706 3.739066 2.829001 8.765801 9.452326 2.781296 1.120257 9.976424 10.585676 8.525660 10.825109 9.480682 10.286489 9.830203 11.328882 10.916838 11.621903 6.837779 6.151300 7.146091 3.489870 4.443031 3.710422 2.565357 8.226682 9.482817 3.097627 2.667117 3.805296 1.798444 0.000000 5.809313 8.381923 8.425788 2.120116 7.436724 6.793705 8.410554 4.062546 3.416541 8.422954 9.539498 2.676452 1.104654 9.540104 10.540327 8.772845 10.541757 9.903637 10.631699 10.460967 11.796478 11.643063 12.266588 6.802959 6.348122 7.671392 3.752377 4.364523 4.214101 3.718663 7.737712 9.773774 2.418773 3.127528 3.663468 1.782494 1.800863 0.000000 7.292468 5.708449 5.572170 8.812784 4.722900 5.675804 3.446145 7.127712 8.453585 2.177310 3.920446 9.837446 9.429580 1.095655 3.440619 6.004325 2.179462 7.252829 7.940424 8.005147 9.207622 9.264121 9.808188 4.712400 5.360940 6.119946 7.195726 6.282305 8.522958 9.299862 2.506947 5.016296 10.166299 10.784136 9.544620 8.822589 10.383084 9.764684 0.000000 7.017435 5.033071 6.352434 10.245825 4.730822 5.189812 3.447054 7.883595 9.336800 3.919495 2.175957 11.443593 10.757030 3.439688 1.095820 5.881207 2.179728 6.558162 7.622385 6.516155 8.514578 7.543176 8.480419 5.588344 5.259370 4.773597 7.923007 7.521189 9.439508 9.779403 5.015765 2.505161 12.097213 12.107026 11.232874 10.001486 11.405856 11.447979 4.346681 0.000000 8.048012 6.146517 6.706911 10.443782 5.457626 6.197610 3.935176 8.380220 9.835293 3.442815 3.442411 11.594753 10.963060 2.180570 2.181913 6.705372 1.095785 7.667143 8.507798 8.044392 9.577091 9.169581 9.879187 5.925441 5.988344 6.196709 8.371400 7.754698 9.950619 10.497704 4.348144 4.347109 12.057841 12.431745 11.353792 10.226362 11.795275 11.447506 2.512569 2.512043 0.000000 6.371094 4.039270 2.543660 8.362180 5.059509 6.260022 5.677689 7.068466 7.407387 6.109341 6.311342 8.575941 9.708305 7.073790 7.243509 2.665373 7.594226 2.167825 1.095010 3.439473 2.189730 3.923734 3.448879 4.823954 7.136523 6.615203 8.053587 6.536182 6.559525 7.987538 5.959390 6.320384 9.369233 9.044582 7.704630 9.763033 10.220858 10.397742 7.626998 7.907777 8.472633 0.000000 4.442460 2.405973 4.018178 8.205238 3.812424 4.155040 4.544566 6.097824 6.824400 5.808638 4.433852 8.934837 9.129094 6.768608 5.628315 2.764196 6.695576 2.173511 3.442568 1.093247 3.926009 2.184368 3.446186 4.485459 5.229037 3.766993 6.785794 6.109227 6.416792 6.944961 6.223893 3.703117 9.927450 9.191084 8.494796 8.846537 9.402675 10.095804 7.758741 5.925780 7.646281 4.331540 0.000000 8.081050 5.824088 4.958055 10.348651 7.125424 8.137541 7.742778 9.079377 9.271939 8.363486 8.070672 10.442304 11.684338 9.230043 8.959509 4.668293 9.509564 3.443021 2.174480 3.928209 1.095343 3.444741 2.181042 7.095060 9.134807 8.252496 10.082876 8.727987 8.366154 9.647844 8.361895 7.831985 11.311287 10.717036 9.560692 11.791378 12.038753 12.449237 9.854522 9.403473 10.319181 2.527039 5.021348 0.000000 6.653335 4.824781 5.850139 10.214941 6.290058 6.640973 6.943618 8.335494 8.804551 8.137946 6.691879 10.734008 11.198749 8.989989 7.700042 4.719139 8.798521 3.441469 3.924427 2.174715 3.444324 1.095441 2.179933 6.860882 7.722587 6.190115 9.090472 8.404202 8.247980 8.794170 8.545613 5.908811 11.773353 10.835717 10.204814 11.034035 11.342849 12.190087 9.949960 7.797119 9.642646 5.019162 2.518336 4.349267 0.000000 8.186859 6.109112 6.197702 11.143692 7.592752 8.279427 8.235532 9.595147 9.858037 9.180465 8.215017 11.391970 12.326903 10.022762 9.140575 5.415129 10.008299 3.923901 3.439349 3.441558 2.180845 2.180514 1.095904 7.883113 9.362200 8.077697 10.507233 9.487563 9.077658 9.986501 9.410975 7.661761 12.379509 11.513510 10.663757 12.332304 12.524984 13.231338 10.834964 9.349687 10.813802 4.357322 4.352587 2.511918 2.510225 0.000000 0.2172117 0.1371872 0.0965793 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 88961 LenC2= 14550 LenP2D= 43610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.01D-03 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= 266 266 266 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1339.31216162765 -1339.35472682939 -0.042565201737 -1339.56825505165 -0.213528222260 -1338.77552613687 0.792728914781 -1339.64129721200 -0.865771075129 -1339.71413670184 -0.072839489840 -1339.71620850252 -0.002071800679 -1339.71635501373 -0.000146511211 -1339.71638772570 -0.000032711973 -1339.71645925045 -0.000071524751 -1339.71646400238 -0.000004751926 -1339.71646122151 0.000002780868 -1339.71646487543 -0.000003653920 -1339.71646501407 -0.000000138642 -1339.71646501789 -0.000000003815 -1339.71646501802 -0.000000000131 -1339.71646501807 -0.000000000048 -1339.71646502 17 1.334869542380e+03 -7.085134476916e+03 2.437526753354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09245847e-01 1.63372505e-01 -8.74048874e-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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 7 6 6 6 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 1 1 1 1 0.000466306 0.024646667 0.000733499 0.003616329 -0.000662786 -0.015147585 0.011511114 -0.013090674 0.065967795 0.000803707 0.019950292 -0.002651781 0.004129775 -0.006177867 0.003546963 0.000352267 -0.017197865 -0.007292775 -0.004813433 0.003949748 0.009760491 -0.012786116 -0.006923599 -0.001468839 -0.012935565 -0.007683292 0.007432417 -0.002883052 -0.001043241 0.003732187 -0.000497972 0.006674119 -0.006756839 -0.001932643 -0.015563274 0.003200797 -0.000722521 -0.015106612 0.007259823 -0.000099722 -0.009126262 0.005434054 0.004615429 0.001593871 -0.007802348 -0.003601112 0.015643822 -0.048345501 0.006580511 -0.008234978 -0.002378250 -0.000487397 -0.005958049 0.008047471 0.002835607 -0.001601129 0.009355016 -0.007536844 -0.005772337 -0.009683022 0.006359892 0.004829713 0.006317325 -0.003650922 0.001498178 -0.008395876 0.004300724 0.010322851 -0.004104050 -0.001145288 -0.001821665 -0.008935372 -0.001118754 0.001830480 0.002693565 0.003125707 -0.000594081 0.002860077 -0.000972404 0.001780471 -0.000852976 0.000441637 0.003617466 0.001341609 -0.002303275 -0.003665260 -0.003929705 -0.000269605 0.001563476 -0.002849911 -0.002911879 0.000470171 0.004454490 0.000261838 0.002073957 -0.000901017 -0.002369376 0.000078889 -0.000827399 0.002155069 0.009717749 -0.004295412 0.001392665 0.000565498 0.001243379 0.000738669 -0.000594422 -0.001552396 0.002076515 0.010739583 -0.001835640 -0.002114224 0.000029637 0.000047658 0.000544149 -0.004062122 0.002639006 0.002914367 0.000424654 -0.003885187 0.003309174 -0.003682207 -0.001123120 -0.000469166 -0.001473185 0.001066257 0.000143107 0.000376469 0.001172649 0.002892444 0.002506452 0.002193669 -0.001359125 0.001537503 -0.003957243 0.001413391 0.003613190 -0.001527950 0.065967795 0.009262704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1339.73860237297 -1339.73859633496 0.000006038008 -1339.73895397008 -0.000357635114 -1339.73895785698 -0.000003886905 -1339.73895559266 0.000002264318 -1339.73895855512 -0.000002962455 -1339.73895872133 -0.000000166216 -1339.73895872553 -0.000000004192 -1339.73895872569 -0.000000000169 -1339.73895872574 -0.000000000047 -1339.73895873 10 1.333815179065e+03 -7.011248208405e+03 2.401160175496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.070001 -18.800809 -18.754253 -13.990767 -10.024662 -9.968321 -9.929799 -9.925709 -9.922665 -9.920439 -9.918362 -9.917717 -9.914820 -9.914125 -9.914012 -9.913631 -9.911138 -9.910815 -9.910559 -9.910262 -9.910169 -9.910105 -9.909688 -7.670685 -5.694142 -5.689568 -5.679338 -1.001252 -0.925168 -0.835497 -0.787471 -0.782823 -0.742372 -0.711116 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0.271258 0.276050 0.280186 0.286716 0.293293 0.301824 0.305714 0.312234 0.323012 0.325427 0.329708 0.333731 0.337270 0.340606 0.343459 0.346992 0.354091 0.356213 0.360917 0.363802 0.366477 0.372217 0.375479 0.381120 0.382666 0.390228 0.391331 0.395580 0.402952 0.404413 0.406015 0.413812 0.419418 0.422346 0.425965 0.431519 0.433025 0.453537 0.461810 0.466531 0.474008 0.481168 0.483112 0.493821 0.496898 0.522153 0.523267 0.539539 0.542536 0.563706 0.589537 0.592885 0.604337 0.608335 0.619952 0.628707 0.635361 0.641496 0.647199 0.656675 0.665175 0.679751 0.699185 0.708945 0.711447 0.741496 0.757862 0.776914 0.789946 0.791351 0.819726 0.843344 0.857246 0.869413 0.875135 0.897021 0.903990 0.910328 0.921444 0.923902 0.934500 0.944690 0.948566 0.962199 0.964294 0.974574 0.994026 0.995733 1.017754 1.036293 1.042917 1.049258 1.053824 1.071654 1.075424 1.097430 1.110486 1.118073 1.127340 1.129869 1.144443 1.162161 1.180763 1.187714 1.209498 1.230122 1.237016 1.253739 1.270355 1.289993 1.328254 1.334753 1.354239 1.371224 1.478831 1.484214 1.498066 1.701403 1.802261 5.164516 5.178446 5.281889 7.441797 22.267795 22.326037 22.481161 22.496798 22.512128 22.548255 22.552255 22.561030 22.584376 22.587763 22.591898 22.633263 22.647339 22.653898 22.664943 22.675139 22.684620 22.766334 22.776475 31.519027 41.526876 41.574920 191.684685 121.096290 29.115232 29.117034 22.050399 15.956290 15.958146 15.956383 15.953713 15.958650 15.954580 15.957083 15.956257 15.954477 15.955774 15.955578 15.955079 15.956037 15.955326 15.955570 15.955522 15.957808 15.954807 15.957998 18.393208 17.453259 17.460411 17.473876 2.472081 2.786995 1.746730 1.508684 1.510936 1.616197 1.638503 1.649631 1.622722 1.603308 1.572266 1.419312 1.813177 1.617408 1.578939 1.453634 1.483884 1.737497 1.660490 1.411549 1.494917 1.234692 1.046984 1.445089 1.085725 1.212220 1.310324 1.531485 1.373019 1.278572 1.465315 1.321549 1.612344 1.161503 1.199624 1.252440 1.322113 1.512269 1.347239 1.072021 1.361057 1.196611 1.082976 1.135406 1.151623 1.445805 1.472155 1.496991 1.398030 1.226151 1.642827 1.834549 1.823452 2.225869 1.282889 1.205974 1.300433 1.574402 2.016366 1.846916 1.678931 1.782305 1.529176 1.394075 1.388286 1.907479 1.870912 2.197660 2.217894 1.176639 1.166426 1.212151 1.541475 1.323058 1.495383 1.451239 1.477473 1.194669 1.286962 1.094145 1.115197 1.158038 1.199310 1.212783 1.160895 1.394565 1.335192 1.412906 1.374357 1.400646 1.623299 1.203177 1.562039 1.413352 1.317612 1.442161 1.199278 1.271912 1.413143 1.344620 1.266764 1.204282 1.237979 1.383310 1.321854 1.640864 1.438375 1.338780 1.478647 1.417130 1.311580 1.294595 1.375268 1.509752 1.419564 1.485760 1.328457 1.388387 1.505770 1.399881 1.363715 1.527528 1.563584 1.507406 1.645514 1.619068 1.678112 1.870764 1.827269 1.780499 1.778991 1.659052 1.698309 1.904792 2.059169 1.765074 1.935047 1.938755 1.781305 2.019722 1.859875 1.996173 1.855992 1.733597 1.957119 1.889649 2.154136 2.034600 1.995334 2.233306 2.224494 2.201102 2.189204 1.737106 1.820041 2.158858 1.958920 2.067043 1.916825 2.559317 2.326367 2.176154 2.349128 2.202147 2.560766 3.238248 2.838686 2.319131 2.177944 1.950849 2.252458 1.991083 2.496029 2.429650 2.560729 2.685772 2.559476 2.482495 2.486546 2.454617 2.495201 2.497782 2.859561 2.587699 2.917390 2.917612 2.796835 2.905329 2.915328 2.896166 2.916672 3.005237 2.884903 2.999118 2.949252 2.904521 2.996843 2.960326 2.795530 2.728717 2.807174 3.052229 3.035923 2.729490 2.890466 2.676542 2.701943 2.627909 2.724256 2.614429 2.646710 2.642001 2.649883 2.594483 2.652754 2.658851 2.736141 2.976324 2.685122 2.735959 2.892020 2.878464 2.913381 2.838255 3.183698 3.594470 3.050726 2.957898 5.037892 5.387711 13.890820 13.841296 13.873492 29.733305 57.410921 57.407310 57.408344 57.398273 57.410058 57.405718 57.405778 57.398071 57.400974 57.403179 57.397167 57.391826 57.389604 57.386530 57.388051 57.395853 57.396626 57.380698 57.382414 80.072278 105.848801 105.839004 495.212104 1.333815179065D+03 PT17192.300S 2018-04-13T15:59:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N C C C 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 H H H H 0.222144 -0.321695 -0.216541 -0.097984 -0.142911 -0.746834 0.470742 -0.667114 -0.322626 -0.438619 -0.376545 -0.631016 -0.627317 -0.228720 -0.231833 0.227386 -0.243399 0.221004 -0.359048 -0.330615 -0.225871 -0.231535 -0.225418 0.274570 0.260054 0.286552 0.250496 0.264399 0.227333 0.206370 0.240862 0.264587 0.223528 0.198690 0.232403 0.223179 0.199289 0.228894 0.230370 0.230573 0.232724 0.267361 0.277430 0.236027 0.234487 0.234192 0.00000 -9.96832 -9.92980 -9.92571 -9.92267 -9.92044 -9.91836 -9.91772 -9.91482 -9.91413 -9.91401 -9.91363 -9.91114 -9.91082 -9.91056 -9.91026 -9.91017 -9.91010 -9.90969 -7.67069 -5.69414 -5.68957 -5.67934 -1.00125 -0.92517 -0.83550 -0.78747 -0.78282 -0.74237 -0.71112 -0.69426 -0.68230 -0.67913 -0.67233 -0.63554 -0.63050 -0.59283 -0.57353 -0.55506 -0.55173 -0.53922 -0.53090 -0.51613 -0.50079 -0.48160 -0.46765 -0.43937 -0.42893 -0.42762 -0.42087 -0.41212 -0.40276 -0.40155 -0.40035 -0.39505 -0.39042 -0.38238 -0.38073 -0.37787 -0.37602 -0.36881 -0.36682 -0.34463 -0.34165 -0.33672 -0.32757 -0.32523 -0.32245 -0.31907 -0.31551 -0.31057 -0.30544 -0.30334 -0.29860 -0.29025 -0.27102 -0.25316 -0.23499 -0.23352 -0.23094 -0.22838 -0.22328 -0.18483 -0.16067 -0.08317 -0.04872 -0.04366 -0.04194 0.00559 0.01160 0.02541 0.05958 0.07447 0.08392 0.09318 0.09442 0.10190 0.10477 0.10687 0.10808 0.11302 0.12261 0.12687 0.12758 0.12942 0.13481 0.13888 0.14358 0.14699 0.15368 0.15531 0.16202 0.16605 0.16707 0.17006 0.17366 0.18766 0.18815 0.19369 0.20465 0.20670 0.20771 0.20921 0.21446 0.21515 0.22293 0.23270 0.23322 0.23481 0.25343 0.25883 0.25962 0.26225 0.27012 0.27126 0.27605 0.28019 0.28672 0.29329 0.30182 0.30571 0.31223 0.32301 0.32543 0.32971 0.33373 0.33727 0.34061 0.34346 0.34699 0.35409 0.35621 0.36092 0.36380 0.36648 0.37222 0.37548 0.38112 0.38267 0.39023 0.39133 0.39558 0.40295 0.40441 0.40602 0.41381 0.41942 0.42235 0.42597 0.43152 0.43302 0.45354 0.46181 0.46653 0.47401 0.48117 0.48311 0.49382 0.49690 0.52215 0.52327 0.53954 0.54254 0.56371 0.58954 0.59288 0.60434 0.60834 0.61995 0.62871 0.63536 0.64150 0.64720 0.65667 0.66518 0.67975 0.69918 0.70895 0.71145 0.74150 0.75786 0.77691 0.78995 0.79135 0.81973 0.84334 0.85725 0.86941 0.87513 0.89702 0.90399 0.91033 0.92144 0.92390 0.93450 0.94469 0.94857 0.96220 0.96429 0.97457 0.99403 0.99573 1.01775 1.03629 1.04292 1.04926 1.05382 1.07165 1.07542 1.09743 1.11049 1.11807 1.12734 1.12987 1.14444 1.16216 1.18076 1.18771 1.20950 1.23012 1.23702 1.25374 1.27035 1.28999 1.32825 1.33475 1.35424 1.37122 1.47883 1.48421 1.49807 1.70140 1.80226 5.16452 5.17845 5.28189 7.44180 22.26780 22.32604 22.48116 22.49680 22.51213 22.54826 22.55226 22.56103 22.58438 22.58776 22.59190 22.63326 22.64734 22.65390 22.66494 22.67514 22.68462 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74105 1.22734 0.97791 1.00825 1.07278 0.87115 1.79281 1.79647 1.80556 0.21203 0.21180 0.21015 0.62456 0.66720 0.78645 0.45299 0.57332 0.79339 1.13240 0.85926 0.94714 0.91917 1.17649 1.08857 1.14928 0.38675 0.30729 0.32821 1.13252 0.85916 0.97407 0.86112 1.09818 1.19007 1.08876 0.38405 0.40410 0.26840 1.15939 0.83097 0.83232 0.72276 0.93424 1.07119 1.00355 0.11150 0.25826 0.16897 1.17445 0.81387 0.74100 0.62519 0.83069 0.75648 0.96004 0.06593 0.03697 0.12632 1.17434 0.81414 0.71490 0.81869 0.87661 0.86099 0.90473 0.20663 0.19304 0.19189 1.17439 0.81394 0.75605 0.38940 0.84015 0.86765 0.88092 -0.00355 -0.08139 -0.15585 1.17437 0.81415 0.72076 0.76865 0.83971 0.89415 0.89284 0.15657 0.14817 0.23408 1.17435 0.81422 0.73094 0.62944 0.83498 0.88315 0.90636 0.05708 0.12288 0.15413 1.17440 0.81404 0.75300 0.56173 0.84480 0.88426 0.88050 0.23419 0.10759 0.18186 1.17438 0.81402 0.75246 0.55100 0.83928 0.89500 0.87888 0.12936 0.13382 0.20336 1.17431 0.81435 0.73474 0.68312 0.92515 0.86955 0.87590 0.21763 0.16200 0.15921 1.17430 0.81434 0.73429 0.68732 0.86604 0.91304 0.89440 0.15651 0.19095 0.18332 1.17442 0.81415 0.75587 0.52185 0.83185 0.88876 0.88316 0.10160 0.11109 0.13736 1.17441 0.81414 0.75514 0.52720 0.84606 0.87923 0.87939 0.19341 0.03249 0.13132 1.17462 0.81384 0.80668 0.22521 0.79704 0.84113 0.80992 0.12802 0.08548 0.08995 1.17443 0.81416 0.75615 0.53581 0.83890 0.89630 0.86451 0.15689 0.15226 0.04892 1.17435 0.81391 0.75431 0.47135 0.82763 0.85281 0.93041 0.12676 0.04278 -0.21019 1.17441 0.81402 0.75598 0.55739 0.80219 0.85325 0.94727 0.15961 0.10828 0.16811 1.17441 0.81400 0.75570 0.56370 0.80525 0.86345 0.93409 0.16289 0.12319 0.13784 1.17441 0.81416 0.75581 0.52154 0.81469 0.86323 0.92849 0.16501 0.11515 0.06814 1.17441 0.81415 0.75569 0.51882 0.81298 0.85723 0.93576 0.15578 0.07542 0.11803 1.17445 0.81416 0.75970 0.52479 0.81136 0.86798 0.91315 0.20644 0.17947 -0.02844 0.51000 0.22776 0.50748 0.22623 0.50889 0.21803 0.51321 0.23259 0.51034 0.22914 0.51382 0.25753 0.50981 0.29651 0.51491 0.24424 0.51528 0.24162 0.51306 0.26502 0.50908 0.30153 0.51358 0.25527 0.51508 0.26374 0.50823 0.30137 0.51314 0.26122 0.51575 0.25604 0.51592 0.25798 0.51570 0.25426 0.51053 0.22015 0.51228 0.22224 0.51541 0.25214 0.51549 0.25428 0.51551 0.25306 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 43 44 45 46 S O O N C C C 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 H H H H 0.174782 -0.294562 -0.260430 -0.093142 -0.130942 -0.755949 0.518295 -0.643459 -0.307526 -0.436364 -0.371555 -0.615947 -0.614519 -0.220125 -0.232789 0.228098 -0.238334 0.215882 -0.340504 -0.334518 -0.220630 -0.218275 -0.223049 0.262241 0.266291 0.273079 0.254202 0.260520 0.228650 0.193680 0.240843 0.243106 0.221916 0.189392 0.231151 0.221177 0.190401 0.225645 0.228207 0.226103 0.230046 0.269319 0.265487 0.232454 0.230224 0.231432 0.00000 -7.59507310e-02 -1.57866955e-01 -4.65450117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1930 -0.4013 -1.1831 1.2641 -125.2579 -128.5223 -142.8989 4.1519 -5.6502 2.3654 6.9685 3.7041 -10.6726 4.1519 -5.6502 2.3654 65.1255 -39.7723 95.2859 124.6736 27.6842 25.9999 79.4499 -7.1328 51.6020 -1.6880 -8468.7575 -5023.4185 -1272.3715 -133.8999 -68.0804 -72.9401 -285.2958 -59.7735 -205.1239 -2103.2448 -1695.1696 -1030.7676 12.8494 -17.0688 -8.1479 0 -1339.7389587 8.396E-9 8.584E-6 5.1808969,2.7538988,-7.9347957,3.0868685,-4.2007881,1.758632 C01 [X(C19H23N1O2S1)] -0.0759507 -0.157867 -0.4654501 @ 0.000009417 -0.000024700 0.000015041 -0.000002393 -0.000006468 -0.000016577 -0.000007885 -0.000009226 0.000004060 -0.000010326 0.000002331 -0.000001533 -0.000014394 0.000009861 -0.000013315 -0.000032929 0.000028620 0.000003421 0.000006790 -0.000023978 0.000023034 0.000001538 0.000033346 -0.000029815 0.000006788 -0.000009989 0.000008607 -0.000002004 0.000012635 -0.000008442 0.000004757 0.000005935 -0.000009172 0.000003069 -0.000001049 -0.000004949 0.000007477 -0.000000372 0.000002874 0.000009810 -0.000004262 -0.000006590 0.000002452 0.000003971 -0.000009919 0.000015821 0.000018612 0.000010738 -0.000000225 -0.000002001 -0.000003848 -0.000004790 -0.000003876 0.000010287 -0.000004286 -0.000004404 -0.000001126 -0.000003496 -0.000006351 -0.000008269 0.000003737 0.000004494 0.000004338 -0.000000028 0.000004231 -0.000001344 -0.000001735 0.000001827 0.000001410 0.000003599 0.000003501 0.000000178 0.000009979 -0.000002088 0.000001501 0.000003403 -0.000003144 -0.000005371 -0.000002644 -0.000004103 0.000009637 0.000007764 -0.000004119 0.000000943 -0.000001104 -0.000008172 0.000009316 -0.000005157 0.000001103 -0.000000034 -0.000001330 -0.000003446 -0.000002883 -0.000003077 0.000000182 -0.000003244 0.000000481 -0.000005730 0.000005978 0.000001027 -0.000003637 0.000003726 0.000002086 -0.000005805 0.000004803 -0.000004170 -0.000004464 0.000005763 -0.000000230 -0.000000102 0.000001394 -0.000000549 -0.000002437 0.000003103 0.000001674 -0.000001993 -0.000004471 0.000000809 0.000002895 -0.000005199 0.000001257 0.000000044 -0.000003054 0.000000644 -0.000000206 0.000001263 0.000000134 0.000006251 0.000002531 -0.000000195 0.000000225 0.000001552 -0.000001437 0.000004063 0.000001324 -0.000000131 0.000001996 0.000002335 306.2737999999998 AuxInfo=1/0/N:12,13,17,23,14,15,21,22,10,11,19,20,9,8,6,7,18,5,16,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1/rA:46SOO1NCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s4s8;s7;s7;s4;s4;s10;s11;s2s3;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000289344 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2737999999998 0 1 AuxInfo=1/0/N:12,13,17,23,14,15,21,22,10,11,19,20,9,8,6,7,18,5,16,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1/rA:46SOO1NCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s4s8;s7;s7;s4;s4;s10;s11;s2s3;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32037.inp" -scrdir="/scratch/" chk=000289344-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289344 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 32 16 16 14 12 12 12 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 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 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 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| 0.000235 0.000063 0.077585 0.025475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.877034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.5338786461 284 656 284 88 88 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 46 46 46 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 0 0 0 0 306.2737999999998 AuxInfo=1/0/N:12,13,17,23,14,15,21,22,10,11,19,20,9,8,6,7,18,5,16,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1/rA:46SOO1NCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s4s8;s7;s7;s4;s4;s10;s11;s2s3;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210158 0.000000 4.530603 2.336413 0.000000 4.163904 6.577131 6.529030 0.000000 2.870468 1.498670 2.770100 5.838826 0.000000 1.887398 2.416649 4.108885 5.354976 1.536310 0.000000 4.253506 2.469455 3.459517 7.014208 1.522803 2.547594 0.000000 1.901099 4.387732 4.967765 2.492300 3.564394 2.871704 4.784627 0.000000 2.805634 5.385908 5.640046 1.483118 4.832569 4.252279 6.161601 1.539011 0.000000 5.187279 3.615962 3.809756 7.187340 2.546887 3.604708 1.415857 5.248360 6.593310 0.000000 4.968971 3.002093 4.447455 8.185904 2.556478 3.165229 1.418799 5.823944 7.232140 2.445189 0.000000 5.243871 7.441492 7.059846 1.477729 6.879903 6.564071 8.111720 3.771169 2.467557 8.241116 9.334787 0.000000 4.800988 7.530077 7.761151 1.477281 6.663911 5.920008 7.734210 3.162309 2.471150 7.907921 8.808098 2.446732 0.000000 6.490304 4.788658 4.985665 8.461124 3.849085 4.786578 2.455721 6.556326 7.938349 1.413416 2.824827 9.539400 9.090225 0.000000 6.316240 4.339855 5.484195 9.324497 3.853311 4.464383 2.455435 7.025605 8.476066 2.823711 1.411071 10.498429 9.884383 2.446469 0.000000 4.080726 1.400688 1.256139 6.840328 2.466395 3.635070 3.287949 4.991838 5.735694 4.073256 3.974739 7.470525 7.986689 5.229193 5.148150 0.000000 6.975519 5.084202 5.716948 9.448890 4.361865 5.138837 2.839391 7.343720 8.789298 2.449267 2.449481 10.592813 10.012779 1.413643 1.415263 5.687377 0.000000 4.947793 2.396999 2.440843 7.889071 3.784717 4.732093 4.532308 6.119114 6.684377 5.416259 4.896932 8.390483 9.062243 6.447598 6.012513 1.491997 6.710636 0.000000 6.110747 3.700607 2.887517 8.569653 4.956048 6.018411 5.626126 7.085807 7.468763 6.290866 6.069969 8.866289 9.854636 7.260485 7.064253 2.494659 7.611882 1.419259 0.000000 5.045961 2.771267 3.712516 8.479088 4.268825 4.870364 5.000531 6.549242 7.142839 6.119593 5.032402 9.061827 9.531221 7.086060 6.166132 2.548126 7.109996 1.419058 2.457221 0.000000 7.147186 4.847016 4.296254 9.703539 6.211489 7.159380 6.862386 8.263917 8.550251 7.600547 7.136067 9.920300 10.984738 8.504164 8.085724 3.796927 8.729015 2.450316 1.409668 2.832867 0.000000 6.262762 4.181921 4.887593 9.623560 5.679487 6.227470 6.361019 7.809508 8.267279 7.460208 6.279574 10.094700 10.695986 8.356731 7.316424 3.831620 8.296651 2.448615 2.828992 1.410804 2.452121 0.000000 7.214298 5.040286 5.123202 10.187406 6.515481 7.249921 7.177777 8.585676 8.911822 8.113956 7.227609 10.492598 11.373349 8.995046 8.198444 4.319292 9.037121 2.827996 2.446941 2.449639 1.415701 1.415363 0.000000 2.998705 2.116282 2.339107 5.152960 1.105014 2.189946 2.165192 3.159663 4.299360 2.622529 3.458638 6.096636 6.112956 4.033198 4.618874 2.523021 4.850559 3.980199 4.937181 4.745777 6.282345 6.133397 6.790668 0.000000 2.466679 3.388840 4.816964 5.198453 2.175373 1.103525 2.746363 2.807153 4.324860 3.496205 3.406286 6.533459 5.560038 4.564747 4.497186 4.538533 4.985824 5.743475 6.988230 5.947752 8.180858 7.314157 8.323910 2.601940 0.000000 2.434303 2.600793 4.702372 6.279159 2.184131 1.102800 2.866309 3.792051 5.093789 4.128078 2.963962 7.489035 6.750473 5.131990 4.251444 3.977323 5.184621 4.826916 6.207466 4.658220 7.214872 5.937576 7.101914 3.099467 1.788436 0.000000 2.474813 5.065345 5.844198 2.755903 4.057444 3.112371 5.061371 1.103277 2.203984 5.464621 6.002248 4.202161 2.890747 6.652842 7.102098 5.838326 7.387823 7.005598 8.048168 7.349998 9.233747 8.633241 9.496225 3.794509 2.682148 3.934500 0.000000 2.489544 4.101879 4.285169 2.780359 3.127832 2.899269 4.236228 1.102671 2.173041 4.476067 5.445165 3.934707 3.664047 5.799227 6.576025 4.539828 6.728412 5.815790 6.692073 6.453579 7.964380 7.765405 8.439325 2.453522 2.800342 3.966325 1.800092 0.000000 2.996751 5.078970 5.031195 2.112017 4.761959 4.465752 6.168961 2.158815 1.105148 6.613150 7.280032 2.527458 3.389221 8.004789 8.562842 5.182279 8.884026 6.024468 6.663809 6.581102 7.709514 7.637748 8.150311 4.136804 4.755339 5.311365 3.094798 2.449968 0.000000 2.900584 5.825573 6.372591 2.167385 5.410523 4.594892 6.782904 2.189303 1.120078 7.372493 7.712991 2.959876 2.660775 8.708957 8.998720 6.284109 9.445035 7.077668 7.920414 7.338524 8.889761 8.376074 9.097827 5.056950 4.721483 5.254651 2.602572 3.096612 1.787983 0.000000 5.121521 3.883745 3.557226 6.510182 2.745609 3.828719 2.177011 4.845137 6.070506 1.096520 3.438622 7.476019 7.305971 2.179169 3.920047 4.114737 3.442309 5.552300 6.296220 6.432456 7.670862 7.783290 8.327123 2.357227 3.676632 4.582542 5.130456 3.923818 6.048975 6.959358 0.000000 4.722378 2.803803 4.689917 8.346827 2.761420 3.062879 2.180139 5.899974 7.249433 3.438249 1.096105 9.489590 8.951671 3.920742 2.176522 3.938426 3.442108 4.614901 5.896523 4.452399 6.830443 5.634144 6.720058 3.819456 3.525153 2.518190 6.106669 5.699601 7.284030 7.587760 4.343606 0.000000 6.179300 8.310255 7.800797 2.119162 7.636477 7.361392 8.764104 4.551042 3.413998 8.743414 10.030972 1.105064 2.667208 9.975169 11.121131 8.318584 11.098435 9.306459 9.740062 10.045346 10.829674 11.104197 11.469101 6.796945 7.212952 8.326740 4.827767 4.598152 3.567057 3.932491 7.907531 10.270710 0.000000 5.541865 7.940913 7.707109 2.181935 7.511924 7.071140 8.830271 4.309587 2.826939 9.090273 9.983101 1.119801 2.797266 10.419556 11.206576 7.994182 11.406465 8.775200 9.248813 9.327795 10.196569 10.267594 10.674547 6.818025 7.115038 7.903119 4.723876 4.687154 2.865375 2.902146 8.388227 10.031445 1.797706 0.000000 5.230176 7.016684 6.357690 2.123205 6.581437 6.492891 7.829564 3.912362 2.696584 7.934791 9.093853 1.104121 3.399822 9.256617 10.266682 6.856424 10.342524 7.724129 8.065938 8.501074 9.107649 9.493936 9.773395 5.720379 6.592263 7.444275 4.574567 3.868734 2.301945 3.358281 7.129428 9.268181 1.786550 1.800918 0.000000 4.435447 7.185223 7.652342 2.130835 6.195373 5.322238 7.150911 2.837768 2.704475 7.341081 8.145125 3.405487 1.103472 8.455634 9.163969 7.805834 9.304508 8.945998 9.857548 9.349220 11.023559 10.572338 11.351871 5.762848 4.815645 6.105853 2.210245 3.391915 3.759695 2.886673 6.835551 8.298814 3.664664 3.818772 4.234156 0.000000 5.089288 8.036550 8.414310 2.174601 7.301146 6.425991 8.457706 3.739065 2.829001 8.765800 9.452325 2.781296 1.120256 9.976423 10.585676 8.525660 10.825108 9.480681 10.286489 9.830203 11.328882 10.916838 11.621902 6.837778 6.151300 7.146091 3.489869 4.443030 3.710421 2.565356 8.226681 9.482816 3.097626 2.667117 3.805296 1.798443 0.000000 5.809312 8.381923 8.425788 2.120116 7.436724 6.793705 8.410555 4.062545 3.416541 8.422953 9.539498 2.676452 1.104654 9.540104 10.540327 8.772845 10.541757 9.903637 10.631699 10.460967 11.796478 11.643063 12.266587 6.802959 6.348122 7.671392 3.752376 4.364522 4.214100 3.718662 7.737712 9.773773 2.418773 3.127529 3.663468 1.782494 1.800862 0.000000 7.292468 5.708450 5.572170 8.812784 4.722900 5.675804 3.446145 7.127713 8.453585 2.177311 3.920447 9.837447 9.429580 1.095655 3.440620 6.004326 2.179462 7.252830 7.940425 8.005148 9.207622 9.264121 9.808188 4.712400 5.360940 6.119947 7.195726 6.282305 8.522959 9.299862 2.506947 5.016296 10.166300 10.784136 9.544620 8.822590 10.383084 9.764684 0.000000 7.017435 5.033072 6.352435 10.245824 4.730822 5.189811 3.447054 7.883595 9.336800 3.919496 2.175957 11.443593 10.757030 3.439688 1.095819 5.881207 2.179729 6.558163 7.622386 6.516155 8.514579 7.543176 8.480419 5.588344 5.259370 4.773597 7.923007 7.521189 9.439508 9.779403 5.015765 2.505161 12.097212 12.107026 11.232873 10.001486 11.405855 11.447979 4.346682 0.000000 8.048011 6.146517 6.706912 10.443781 5.457626 6.197610 3.935175 8.380220 9.835293 3.442815 3.442411 11.594752 10.963060 2.180570 2.181913 6.705372 1.095785 7.667143 8.507799 8.044392 9.577091 9.169581 9.879187 5.925441 5.988344 6.196709 8.371399 7.754698 9.950619 10.497703 4.348144 4.347109 12.057841 12.431745 11.353791 10.226363 11.795274 11.447505 2.512569 2.512044 0.000000 6.371094 4.039269 2.543659 8.362179 5.059509 6.260021 5.677689 7.068466 7.407386 6.109341 6.311342 8.575940 9.708304 7.073789 7.243509 2.665372 7.594225 2.167825 1.095011 3.439474 2.189730 3.923735 3.448879 4.823953 7.136523 6.615203 8.053586 6.536181 6.559526 7.987537 5.959389 6.320383 9.369233 9.044582 7.704629 9.763033 10.220857 10.397742 7.626997 7.907777 8.472632 0.000000 4.442461 2.405973 4.018179 8.205238 3.812425 4.155039 4.544566 6.097824 6.824400 5.808638 4.433852 8.934837 9.129094 6.768608 5.628315 2.764196 6.695576 2.173512 3.442568 1.093247 3.926009 2.184368 3.446186 4.485459 5.229037 3.766993 6.785794 6.109228 6.416792 6.944961 6.223893 3.703117 9.927450 9.191084 8.494796 8.846537 9.402674 10.095804 7.758741 5.925780 7.646281 4.331541 0.000000 8.081050 5.824087 4.958053 10.348650 7.125423 8.137540 7.742778 9.079377 9.271938 8.363486 8.070671 10.442304 11.684338 9.230043 8.959509 4.668292 9.509563 3.443021 2.174479 3.928209 1.095343 3.444742 2.181042 7.095060 9.134807 8.252496 10.082875 8.727986 8.366154 9.647844 8.361894 7.831985 11.311286 10.717035 9.560691 11.791378 12.038752 12.449236 9.854522 9.403473 10.319180 2.527039 5.021348 0.000000 6.653335 4.824780 5.850139 10.214941 6.290058 6.640972 6.943618 8.335494 8.804551 8.137945 6.691879 10.734008 11.198749 8.989989 7.700041 4.719139 8.798521 3.441469 3.924427 2.174714 3.444325 1.095440 2.179934 6.860882 7.722586 6.190114 9.090472 8.404202 8.247980 8.794170 8.545613 5.908811 11.773353 10.835717 10.204813 11.034035 11.342848 12.190086 9.949960 7.797119 9.642646 5.019162 2.518336 4.349268 0.000000 8.186859 6.109111 6.197701 11.143691 7.592751 8.279426 8.235532 9.595147 9.858036 9.180464 8.215016 11.391969 12.326903 10.022762 9.140574 5.415128 10.008299 3.923900 3.439348 3.441557 2.180845 2.180513 1.095904 7.883113 9.362199 8.077696 10.507232 9.487562 9.077657 9.986501 9.410975 7.661761 12.379508 11.513509 10.663756 12.332304 12.524983 13.231337 10.834963 9.349687 10.813802 4.357322 4.352587 2.511918 2.510225 0.000000 C19H23NO2S 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 0 0 0 0 306.2737999999998 AuxInfo=1/0/N:12,13,17,23,14,15,21,22,10,11,19,20,9,8,6,7,18,5,16,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,21.1/rA:46SOO1NCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s4s8;s7;s7;s4;s4;s10;s11;s2s3;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2172117 0.1371872 0.0965793 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= 17766 NPrTT= 88961 LenC2= 14550 LenP2D= 43610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.01D-03 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= 265 266 266 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1339.34277931287 -1339.33250257219 0.010276740677 -1339.56295987283 -0.230457300646 -1338.81599957839 0.746960294444 -1339.67350221842 -0.857502640031 -1339.73528171275 -0.061779494331 -1339.73867554592 -0.003393833170 -1339.73884476048 -0.000169214556 -1339.73887900260 -0.000034242119 -1339.73892836163 -0.000049359033 -1339.73893227192 -0.000003910294 -1339.73892960815 0.000002663774 -1339.73893383080 -0.000004222651 -1339.73893408434 -0.000000253541 -1339.73893409296 -0.000000008616 -1339.73893409311 -0.000000000148 -1339.73893409315 -0.000000000040 -1339.73893409 17 1.333815359103e+03 -7.011248376280e+03 2.401160204439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.79D+02 7.26D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.35D+02 2.38D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.82D-01 7.03D-02. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.22D-04 7.55D-04. 89 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.87D-08 2.16D-05. 4 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.90D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.59D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.155 7.682 258.183 23.814 7.707 208.051 371.740 25.701 420.592 74.394 27.729 448.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6119.100S 2018-04-13T16:24:53.000+02:00 -88.07001 -18.80080 -18.75426 -13.99075 -10.02467 -9.96832 -9.92979 -9.92571 -9.92266 -9.92043 -9.91836 -9.91771 -9.91481 -9.91412 -9.91401 -9.91363 -9.91114 -9.91081 -9.91056 -9.91026 -9.91017 -9.91010 -9.90968 -7.67070 -5.69415 -5.68958 -5.67935 -1.00125 -0.92517 -0.83549 -0.78747 -0.78282 -0.74237 -0.71111 -0.69427 -0.68230 -0.67913 -0.67233 -0.63554 -0.63050 -0.59283 -0.57353 -0.55506 -0.55172 -0.53922 -0.53090 -0.51612 -0.50079 -0.48160 -0.46765 -0.43937 -0.42893 -0.42762 -0.42087 -0.41212 -0.40276 -0.40155 -0.40035 -0.39505 -0.39043 -0.38237 -0.38073 -0.37787 -0.37602 -0.36882 -0.36682 -0.34463 -0.34165 -0.33672 -0.32757 -0.32522 -0.32245 -0.31908 -0.31551 -0.31057 -0.30544 -0.30333 -0.29860 -0.29025 -0.27102 -0.25316 -0.23499 -0.23352 -0.23094 -0.22838 -0.22329 -0.18484 -0.16066 -0.08318 -0.04873 -0.04366 -0.04193 0.00559 0.01159 0.02541 0.05957 0.07447 0.08392 0.09318 0.09443 0.10190 0.10477 0.10688 0.10808 0.11302 0.12262 0.12686 0.12758 0.12942 0.13481 0.13888 0.14358 0.14700 0.15367 0.15531 0.16203 0.16605 0.16707 0.17007 0.17366 0.18765 0.18816 0.19369 0.20464 0.20671 0.20771 0.20921 0.21446 0.21515 0.22293 0.23270 0.23323 0.23480 0.25344 0.25883 0.25962 0.26225 0.27014 0.27128 0.27606 0.28020 0.28671 0.29331 0.30182 0.30570 0.31223 0.32302 0.32543 0.32970 0.33373 0.33727 0.34061 0.34346 0.34699 0.35410 0.35621 0.36092 0.36380 0.36648 0.37223 0.37549 0.38115 0.38268 0.39023 0.39132 0.39557 0.40295 0.40439 0.40600 0.41381 0.41943 0.42234 0.42597 0.43152 0.43302 0.45354 0.46183 0.46652 0.47403 0.48117 0.48308 0.49382 0.49690 0.52217 0.52328 0.53954 0.54252 0.56369 0.58955 0.59288 0.60430 0.60834 0.61995 0.62871 0.63537 0.64151 0.64717 0.65668 0.66513 0.67974 0.69918 0.70890 0.71145 0.74151 0.75787 0.77691 0.78995 0.79136 0.81975 0.84334 0.85724 0.86943 0.87513 0.89702 0.90399 0.91033 0.92144 0.92391 0.93450 0.94469 0.94858 0.96221 0.96429 0.97459 0.99402 0.99573 1.01775 1.03629 1.04290 1.04924 1.05383 1.07165 1.07543 1.09743 1.11049 1.11807 1.12734 1.12987 1.14444 1.16216 1.18076 1.18772 1.20951 1.23012 1.23699 1.25374 1.27036 1.28997 1.32826 1.33474 1.35423 1.37124 1.47884 1.48421 1.49806 1.70140 1.80225 5.16453 5.17843 5.28191 7.44178 22.26780 22.32604 22.48116 22.49680 22.51213 22.54826 22.55225 22.56103 22.58438 22.58777 22.59190 22.63326 22.64734 22.65390 22.66494 22.67514 22.68462 22.76634 22.77648 31.51905 41.52687 41.57492 191.68467 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 43 44 45 46 S O O N C C C 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 H H H H 0.174892 -0.294547 -0.260409 -0.093083 -0.131252 -0.755840 0.518513 -0.643645 -0.307503 -0.436403 -0.371558 -0.615992 -0.614579 -0.220105 -0.232843 0.228064 -0.238339 0.215838 -0.340600 -0.334384 -0.220628 -0.218277 -0.223028 0.262323 0.266276 0.273069 0.254234 0.260523 0.228663 0.193681 0.240838 0.243081 0.221921 0.189413 0.231171 0.221196 0.190396 0.225646 0.228192 0.226115 0.230062 0.269342 0.265468 0.232456 0.230228 0.231416 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 O O N C C C C C C C C C C C C C C C C C C C 0.174892 -0.294547 -0.260409 -0.093083 0.131071 -0.216494 0.518513 -0.128888 0.114841 -0.195564 -0.128477 0.026513 0.022658 0.008087 -0.006729 0.228064 -0.008277 0.215838 -0.071258 -0.068916 0.011828 0.011950 0.008388 0.00000 8.37940572e-02 2.02968331e-01 -4.46212236e-01 2.45155426e+02 7.68200730e+00 2.58183499e+02 2.38140134e+01 7.70721368e+00 2.08051128e+02 -7.9778 -3.9719 -0.0008 -0.0001 0.0011 3.0514 7.8624 15.2185 19.3020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3466 14.9291 18.9655 20.2885 26.3734 32.4505 54.4717 68.0515 76.4567 83.9189 91.6616 136.6615 150.4780 172.5305 189.5047 214.6942 236.5890 242.5091 258.7786 273.3854 293.6932 304.5661 355.5240 373.5855 401.2913 402.9852 416.7816 426.2207 434.2969 441.3302 502.3293 536.0008 606.0555 613.9061 616.2757 659.8676 678.3768 695.1333 699.0727 700.7402 707.4606 775.9447 778.3447 782.9879 795.2122 809.3781 818.6813 851.3841 857.3316 863.6700 919.8349 942.1791 953.3232 975.7871 988.1516 990.2877 990.8895 995.0077 996.6742 1007.5053 1018.2701 1020.2225 1026.0866 1033.8498 1049.6249 1059.4987 1071.1154 1083.2120 1086.5212 1090.9905 1116.0732 1145.8943 1172.9365 1173.5419 1180.4918 1183.2977 1188.5615 1214.4317 1223.0437 1234.1431 1245.4524 1258.3944 1265.4610 1296.0918 1302.2467 1314.3153 1317.7331 1347.5020 1367.7556 1388.8742 1389.8073 1420.1218 1423.9325 1437.8670 1441.5887 1444.4839 1452.3096 1462.2681 1467.7283 1475.4323 1477.5479 1480.8025 1482.9126 1486.1617 1584.8249 1595.3572 1611.3240 1613.1387 1621.8606 2851.6324 2853.8227 2870.5323 3018.8093 3020.9350 3027.0814 3028.1443 3040.3806 3041.8464 3079.2729 3084.3504 3097.0592 3102.6056 3123.4466 3127.7001 3128.9871 3138.9075 3141.9025 3149.7234 3154.9171 3165.2710 3166.9263 3179.7442 5.1609 4.7009 3.8201 4.6665 2.8840 4.4097 5.8653 3.7160 5.4121 2.3160 4.2411 3.4708 5.7902 4.6134 4.7043 1.0904 1.3896 3.2961 4.9923 2.4235 4.6079 6.5435 2.5012 4.9177 2.7944 2.8208 2.6316 5.8748 2.4135 3.7381 3.5872 4.2409 5.9710 6.4416 6.4299 7.0443 5.0879 5.0748 2.3518 1.9436 2.0767 2.1567 3.1125 1.1982 2.1803 5.5526 3.8781 1.2918 3.7941 1.2466 1.4720 2.6424 1.4296 1.3983 1.3716 5.6028 5.5844 1.3983 1.3560 1.3289 3.0635 2.5395 2.2350 1.5492 2.9974 2.6699 2.5551 1.6040 1.7170 1.3399 1.3187 1.5566 1.0711 1.0570 1.1654 1.2351 1.1581 2.0608 1.5091 1.6832 2.1397 1.5534 2.1092 1.4880 1.2748 1.3359 1.3073 1.3676 1.3400 5.3949 10.0803 1.1393 1.0888 2.2429 1.1580 2.0561 1.1018 1.0511 1.0575 1.0533 2.2915 1.0889 2.3039 1.0534 6.8670 6.0666 6.1574 6.1202 10.2517 1.0571 1.0654 1.0616 1.0577 1.0729 1.0716 1.0597 1.0846 1.0882 1.1011 1.1005 1.1076 1.1055 1.0848 1.0879 1.0854 1.0921 1.0892 1.0965 1.0940 1.1016 1.0980 1.0972 0.0001 0.0006 0.0008 0.0011 0.0012 0.0027 0.0103 0.0101 0.0186 0.0096 0.0210 0.0382 0.0772 0.0809 0.0995 0.0296 0.0458 0.1142 0.1970 0.1067 0.2342 0.3576 0.1863 0.4044 0.2651 0.2699 0.2693 0.6288 0.2682 0.4290 0.5333 0.7179 1.2922 1.4304 1.4388 1.8072 1.3795 1.4448 0.6772 0.5623 0.6124 0.7651 1.1110 0.4328 0.8123 2.1431 1.5314 0.5517 1.6431 0.5479 0.7338 1.3820 0.7655 0.7844 0.7891 3.2373 3.2305 0.8156 0.7936 0.7948 1.8715 1.5574 1.3864 0.9756 1.9456 1.7658 1.7272 1.1088 1.1942 0.9397 0.9678 1.2043 0.8682 0.8577 0.9568 1.0189 0.9640 1.7908 1.3300 1.5104 1.9555 1.4493 1.9901 1.4728 1.2738 1.3596 1.3374 1.4631 1.4770 6.1313 11.4719 1.3537 1.3008 2.7322 1.4178 2.5277 1.3693 1.3242 1.3422 1.3509 2.9475 1.4068 2.9850 1.3708 10.1620 9.0973 9.4192 9.3834 15.8881 5.0646 5.1122 5.1541 5.6794 5.7691 5.7853 5.7250 5.9070 5.9326 6.1512 6.1685 6.2591 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