Gaussian 09 GINC-KIMIK2100 CBGUSER 000146839 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.26859999999976 0 1 AuxInfo=1/0/N:18,25,24,23,22,21,16,14,8,10,15,17,12,13,9,20,19,11,7,6,3,4,5,2,1/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:49SOO1O1ONNCC3CC3C3C3C3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s6s8;s1;s9s11;s11;s9;s6;s13s14;s2s15;s13;s2;s5s19;s19;s20;s21;s22s23;s5;s8;s8;s10;s10;s12;s6;s14;s15;s15;s16;s17;s17;s18;s18;s18;s7;s7;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7497.inp" -scrdir="/scratch/" chk=000146839.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146839 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 32 16 16 16 16 14 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 2 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 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 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 R48 R49 R50 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 25 25 25 3 4 7 11 17 19 20 25 10 15 31 41 42 9 10 26 27 12 14 28 29 12 13 30 16 18 16 32 17 33 34 35 36 37 38 39 40 20 21 22 23 43 24 44 24 45 46 47 48 49 1.4549 1.455 1.7078 1.7501 1.4215 1.3704 1.362 1.4263 1.4591 1.4559 1.0196 1.0273 1.0273 1.4916 1.5352 1.0983 1.0981 1.3949 1.3949 1.0976 1.0977 1.3949 1.3948 1.087 1.395 1.4938 1.3949 1.0867 1.5204 1.0971 1.0975 1.0868 1.0976 1.0962 1.0975 1.094 1.0942 1.3908 1.3909 1.3949 1.3949 1.086 1.395 1.0845 1.3949 1.086 1.0862 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 3 3 3 4 4 7 17 20 10 10 15 1 1 41 9 9 9 10 10 26 8 8 12 6 6 6 8 8 28 1 1 12 9 9 11 11 11 16 9 9 16 6 6 6 17 17 33 13 13 14 2 2 2 15 15 36 13 13 13 38 38 39 2 2 20 5 5 19 19 19 23 20 20 24 21 21 24 22 22 23 5 5 5 47 47 48 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 7 11 7 11 11 19 25 15 31 31 41 42 42 10 26 27 26 27 27 12 14 14 8 28 29 28 29 29 12 13 13 11 30 30 16 18 18 16 32 32 17 33 34 33 34 34 14 35 35 15 36 37 36 37 37 38 39 40 39 40 40 20 21 21 19 22 22 23 43 43 24 44 44 24 45 45 23 46 46 47 48 49 48 49 49 119.948 108.9283 108.2402 108.8162 108.3677 100.8537 116.7984 117.032 110.8699 109.6192 109.8868 117.6735 117.6814 113.8696 112.0954 109.4809 109.7383 109.9469 109.9085 105.4566 120.0198 119.9814 119.9987 111.5585 109.7303 109.8783 109.0259 109.2912 107.2535 118.8272 121.1685 120.0042 120.0017 119.2739 120.7234 119.9926 121.3586 118.6489 119.9969 120.7069 119.296 110.6728 110.6459 110.9229 108.9579 108.9318 106.5969 120.0059 121.0128 118.9812 108.7415 109.1323 110.8378 110.3692 109.1797 108.5784 110.3962 111.3186 112.113 105.8036 104.8557 111.9657 120.2599 119.1528 120.5873 120.8418 119.4512 119.707 119.7011 121.4004 118.8873 120.0043 124.0657 115.93 120.007 120.0131 119.9793 119.9933 120.0715 119.9351 111.6225 111.6252 107.1119 112.3856 106.8583 106.8558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 3 3 4 4 11 11 3 3 4 4 7 7 19 19 19 17 17 25 25 20 20 20 15 15 15 31 31 31 10 10 10 31 31 31 10 10 26 26 27 27 9 9 9 26 26 26 27 27 27 8 8 14 14 8 8 12 12 1 1 13 13 1 1 12 12 11 11 18 18 11 11 11 16 16 16 9 9 32 32 6 6 6 33 33 33 34 34 34 2 2 21 21 2 2 20 20 5 5 19 19 19 19 43 43 20 20 44 44 21 21 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 11 11 11 11 11 11 17 17 17 19 19 20 20 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 41 42 41 42 41 42 12 13 12 13 12 13 15 36 37 20 21 19 22 47 48 49 8 28 29 8 28 29 17 33 34 17 33 34 12 14 12 14 12 14 6 28 29 6 28 29 6 28 29 11 30 11 30 16 32 16 32 9 30 9 30 16 18 16 18 14 35 14 35 38 39 40 38 39 40 13 35 13 35 2 36 37 2 36 37 2 36 37 5 22 5 22 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 137.4246 -4.8629 5.0173 -137.2703 -108.8301 108.8824 24.2622 -155.7969 155.8115 -24.2475 -90.0026 89.9383 179.0859 -60.4665 59.063 120.0133 -60.0028 -179.9981 0.0558 63.3258 -63.3883 179.9696 -179.552 -58.6162 59.0771 58.9553 179.8911 -62.4157 -178.2314 60.889 -57.2 -56.896 -177.7756 64.1354 -89.9987 89.9996 147.7148 -32.2869 32.4208 -147.5809 -178.8915 59.7627 -57.1803 -56.8706 -178.2164 64.8406 58.7859 -62.5599 -179.5029 179.9879 -0.3732 -0.0105 179.6285 -179.9991 -0.1409 -0.0007 179.8574 179.9548 0.3211 0.0131 -179.6206 -179.9448 0.0584 -0.0045 179.9987 -0.0067 -179.8619 179.9902 0.1351 -168.6062 74.1997 -52.0977 11.3969 -105.7971 127.9054 0.0093 179.8674 -179.8508 0.0073 179.2608 59.5804 -59.6927 -58.8631 -178.5434 62.1835 57.0567 -62.6236 178.1033 0.0555 -179.9985 -179.9282 0.0178 -179.9877 -1.2166 -0.0038 178.7673 179.9293 -0.0305 -0.0174 -179.9772 -0.0106 179.7167 -178.8125 0.9147 0.0032 -179.9151 179.9662 0.048 0.0109 179.9292 -179.7165 0.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 14199 LenP2D= 43053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00255 0.00314 0.00475 0.00660 0.00715 0.00910 0.01026 0.01133 0.01320 0.01582 0.01641 0.01688 0.01791 0.02099 0.02124 0.02152 0.02156 0.02157 0.02158 0.02160 0.02160 0.02162 0.02169 0.02177 0.02189 0.02193 0.02202 0.02240 0.02356 0.02393 0.03280 0.04256 0.04486 0.04563 0.05553 0.05572 0.05721 0.05783 0.05940 0.07269 0.07382 0.08923 0.09087 0.09274 0.10001 0.10423 0.10717 0.10775 0.11069 0.11822 0.12418 0.12697 0.12840 0.12990 0.13917 0.14790 0.15713 0.15870 0.15961 0.15997 0.16000 0.16001 0.16006 0.16016 0.16028 0.16048 0.16057 0.16061 0.16137 0.16244 0.18140 0.21130 0.21892 0.21947 0.22008 0.22042 0.22375 0.22567 0.22636 0.22961 0.23412 0.24010 0.24537 0.24856 0.24878 0.24977 0.25228 0.27127 0.28403 0.28975 0.30252 0.30881 0.32894 0.33171 0.33519 0.33714 0.33876 0.33919 0.33936 0.33998 0.34008 0.34014 0.34054 0.34093 0.34189 0.34207 0.34211 0.34586 0.34641 0.35035 0.35183 0.35188 0.35231 0.35267 0.35376 0.35615 0.36056 0.37319 0.37942 0.41184 0.42089 0.42598 0.42887 0.43187 0.43230 0.44254 0.44321 0.45933 0.46280 0.46394 0.46552 0.46785 0.47008 0.47269 0.49672 0.51171 0.55049 0.60043 0.67251 0.93407 RFO step: Lambda=-7.07269833D-08. 1 2 0.00118885 0.00000097 0.00000057 0.00000012 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 R48 R49 R50 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 A81 A82 A83 A84 A85 A86 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 D106 D107 D108 D109 D110 D111 D112 3.08175 3.07528 3.49718 3.58564 2.77726 2.64671 2.64771 2.76578 2.78989 2.79522 1.94736 1.95577 1.95485 2.87004 2.93124 2.09537 2.08752 2.67677 2.67915 2.09192 2.11464 2.65210 2.67251 2.07157 2.68461 2.86150 2.66728 2.07276 2.89676 2.08832 2.10715 2.07114 2.10148 2.09300 2.08271 2.08648 2.08896 2.70762 2.66850 2.66860 2.67736 2.06712 2.67796 2.06755 2.65908 2.06927 2.06937 2.09378 2.09374 2.07840 2.10364 1.91858 1.86982 1.81462 1.94997 1.77992 2.05045 2.04379 2.00781 1.94197 1.94655 1.86236 1.90084 1.96413 1.95192 1.91693 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0.00028 0.00030 0.00013 0.00015 0.00014 0.00015 0.00016 0.00015 -0.00135 -0.00130 -0.00140 -0.00134 -0.00138 -0.00133 0.00015 0.00007 0.00009 0.00019 0.00010 0.00013 0.00017 0.00008 0.00011 -0.00002 0.00002 -0.00007 -0.00003 0.00003 -0.00008 0.00008 -0.00003 0.00007 0.00004 0.00001 -0.00003 -0.00002 -0.00003 0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00031 0.00035 0.00030 0.00030 0.00034 0.00029 -0.00003 -0.00006 0.00008 0.00005 0.00006 0.00008 0.00003 -0.00001 0.00001 -0.00004 0.00007 0.00009 0.00004 0.00001 0.00004 -0.00010 -0.00007 -0.00008 -0.00005 0.00004 0.00007 0.00005 0.00004 0.00002 0.00000 0.00005 0.00005 0.00002 0.00001 0.00007 0.00001 0.00009 0.00003 -0.00011 -0.00005 -0.00010 -0.00004 -0.00005 0.00000 0.00088 -0.00006 0.00001 0.00006 0.00002 0.00005 0.00003 0.00006 0.00002 0.00010 0.00010 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00005 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00006 0.00007 0.00006 0.00010 0.00012 -0.00034 0.00009 -0.00003 -0.00006 0.00002 -0.00011 -0.00036 -0.00058 -0.00044 0.00003 0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00006 -0.00011 0.00014 0.00005 0.00001 -0.00002 0.00002 -0.00003 -0.00006 0.00006 0.00011 -0.00014 0.00006 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00114 -0.00007 -0.00117 -0.00011 -0.00122 -0.00015 0.00027 0.00013 0.00033 0.00019 0.00032 0.00019 -0.00058 -0.00050 -0.00043 0.00005 0.00010 -0.00051 -0.00059 0.00046 0.00045 0.00044 0.00105 0.00105 0.00104 0.00125 0.00124 0.00123 0.00059 0.00074 0.00071 0.00046 0.00061 0.00058 -0.00199 -0.00195 -0.00201 -0.00197 -0.00201 -0.00198 -0.00021 -0.00019 -0.00020 -0.00015 -0.00012 -0.00014 -0.00019 -0.00017 -0.00018 -0.00002 0.00010 -0.00005 0.00007 0.00004 0.00004 0.00008 0.00007 -0.00015 -0.00027 -0.00001 -0.00013 0.00020 0.00007 0.00004 -0.00008 -0.00002 -0.00003 0.00010 0.00010 0.00043 0.00043 0.00044 0.00030 0.00030 0.00031 -0.00004 -0.00003 -0.00003 -0.00003 0.00096 0.00098 0.00093 0.00088 0.00091 0.00086 0.00096 0.00098 0.00093 -0.00021 -0.00014 -0.00026 -0.00019 0.00009 0.00021 0.00014 0.00026 0.00016 0.00014 0.00008 0.00006 0.00001 0.00004 -0.00010 -0.00007 0.00008 0.00001 0.00010 0.00003 -0.00013 -0.00006 -0.00015 -0.00008 3.08170 3.07528 3.49806 3.58558 2.77727 2.64677 2.64773 2.76583 2.78992 2.79528 1.94738 1.95587 1.95495 2.87002 2.93126 2.09537 2.08749 2.67674 2.67918 2.09191 2.11462 2.65212 2.67246 2.07156 2.68466 2.86148 2.66724 2.07276 2.89674 2.08832 2.10713 2.07114 2.10146 2.09300 2.08270 2.08648 2.08896 2.70759 2.66850 2.66860 2.67737 2.06710 2.67796 2.06754 2.65906 2.06927 2.06937 2.09378 2.09372 2.07840 2.10358 1.91865 1.86987 1.81472 1.95009 1.77958 2.05054 2.04376 2.00774 1.94199 1.94644 1.86200 1.90025 1.96369 1.95195 1.91698 1.94013 1.89763 1.88368 1.87107 2.10898 2.11934 2.05413 1.92731 1.88814 1.97808 1.90507 1.90229 1.86074 1.99771 2.10187 2.18334 2.07856 2.11841 2.08619 1.99937 2.16685 2.11692 2.12157 2.07991 2.08169 1.90906 1.89392 1.99133 1.89991 1.90090 1.86663 2.12939 2.06297 2.09082 1.85206 1.91671 1.93556 1.93676 1.92545 1.89741 1.92877 1.93947 1.92829 1.90312 1.89963 1.86294 2.02018 2.17669 2.08632 2.01754 2.17940 2.08624 2.10222 2.09680 2.08416 2.10203 2.09697 2.08419 2.09478 2.08627 2.10213 2.09479 2.08661 2.10179 1.94548 1.94506 1.83155 1.91093 1.91484 1.91451 1.71946 -0.40393 -0.55501 -2.67839 -2.58448 1.57532 -0.00065 -3.11881 2.33870 -0.77947 -2.01589 1.14913 3.13747 -1.05125 1.04624 3.13581 -0.00442 3.13296 -0.00939 1.07082 -1.06994 -3.14084 -3.07394 -0.99011 1.06932 0.97441 3.05824 -1.16551 2.92743 0.85698 -1.22195 -1.12316 3.08958 1.01065 -1.61109 1.48829 2.56351 -0.62029 0.49571 -2.68809 3.13054 1.05699 -0.96897 -1.03286 -3.10640 1.15081 0.99122 -1.08233 -3.10830 3.09970 -0.03444 -0.00122 -3.13535 -3.09780 0.04862 0.00286 -3.13390 -3.11969 0.01459 -0.00278 3.13149 3.12032 -0.03163 0.00479 3.13602 -0.00298 3.13526 -3.13454 0.00370 -3.11083 1.05712 -1.00740 0.01973 -2.09550 2.12317 -0.00068 -3.13887 3.13608 -0.00211 3.06601 0.98464 -1.11937 -1.15045 3.05136 0.94735 0.87893 -1.20244 2.97673 0.00011 -3.14077 3.14041 -0.00047 3.14015 -0.00522 -0.00003 3.13778 -3.14006 0.00177 0.00075 -3.14061 0.00026 3.14017 -3.13758 0.00233 -0.00053 -3.14127 3.14083 0.00009 0.00002 3.14075 -3.13987 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000013 0.005652 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 25 25 25 3 4 7 11 17 19 20 25 10 15 31 41 42 9 10 26 27 12 14 28 29 12 13 30 16 18 16 32 17 33 34 35 36 37 38 39 40 20 21 22 23 43 24 44 24 45 46 47 48 49 1.6308 1.6274 1.8506 1.8974 1.4697 1.4006 1.4011 1.4636 1.4763 1.4792 1.0305 1.0349 1.0345 1.5188 1.5511 1.1088 1.1047 1.4165 1.4177 1.107 1.119 1.4034 1.4142 1.0962 1.4206 1.5142 1.4115 1.0969 1.5329 1.1051 1.1151 1.096 1.1121 1.1076 1.1021 1.1041 1.1054 1.4328 1.4121 1.4122 1.4168 1.0939 1.4171 1.0941 1.4071 1.095 1.0951 1.108 1.108 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 3 3 3 4 4 7 17 20 10 10 15 1 1 41 9 9 9 10 10 26 8 8 12 6 6 6 8 8 28 1 1 12 9 9 11 11 11 16 9 9 16 6 6 6 17 17 33 13 13 14 2 2 2 15 15 36 13 13 13 38 38 39 2 2 20 5 5 19 19 19 23 20 20 24 21 21 24 22 22 23 5 5 5 47 47 48 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 7 11 7 11 11 19 25 15 31 31 41 42 42 10 26 27 26 27 27 12 14 14 8 28 29 28 29 29 12 13 13 11 30 30 16 18 18 16 32 32 17 33 34 33 34 34 14 35 35 15 36 37 36 37 37 38 39 40 39 40 40 20 21 21 19 22 22 23 43 43 24 44 44 24 45 45 23 46 46 47 48 49 48 49 49 120.53 109.9267 107.1326 103.9698 111.7249 101.9821 117.4819 117.1006 115.0388 111.267 111.5291 106.7053 108.9099 112.5366 111.8367 109.8323 111.1617 108.7275 107.9289 107.2051 120.8346 121.4297 117.6934 110.4271 108.1835 113.3355 109.1519 108.9922 106.6126 114.4612 120.4291 125.0945 119.0928 121.3761 119.5297 114.557 124.1479 121.2925 121.557 119.1707 119.2718 109.3827 108.5133 114.0984 108.8634 108.9055 106.9471 122.0049 118.2006 119.7942 106.1171 109.8228 110.8959 110.9617 110.3283 108.7101 110.5109 111.1214 110.4823 109.0415 108.8405 106.7406 115.7506 124.7117 119.5377 115.597 124.8703 119.5327 120.4474 120.1356 119.4167 120.4367 120.1457 119.4175 120.0226 119.5348 120.4425 120.0229 119.554 120.423 111.4707 111.4446 104.9409 109.4854 109.7118 109.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 3 3 4 4 11 11 3 3 4 4 7 7 19 19 19 17 17 25 25 20 20 20 15 15 15 31 31 31 10 10 10 31 31 31 10 10 26 26 27 27 9 9 9 26 26 26 27 27 27 8 8 14 14 8 8 12 12 1 1 13 13 1 1 12 12 11 11 18 18 11 11 11 16 16 16 9 9 32 32 6 6 6 33 33 33 34 34 34 2 2 21 21 2 2 20 20 5 5 19 19 19 19 43 43 20 20 44 44 21 21 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 11 11 11 11 11 11 17 17 17 19 19 20 20 25 25 25 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 41 42 41 42 41 42 12 13 12 13 12 13 15 36 37 20 21 19 22 47 48 49 8 28 29 8 28 29 17 33 34 17 33 34 12 14 12 14 12 14 6 28 29 6 28 29 6 28 29 11 30 11 30 16 32 16 32 9 30 9 30 16 18 16 18 14 35 14 35 38 39 40 38 39 40 13 35 13 35 2 36 37 2 36 37 2 36 37 5 22 5 22 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 98.5829 -23.1393 -31.7323 -153.4545 -148.0101 90.2677 -0.0524 -178.7024 133.9787 -44.6713 -115.5206 65.8295 179.797 -60.2033 59.9697 179.666 -0.2588 179.5345 -0.5044 61.3273 -61.3287 -179.9822 -176.184 -56.7894 61.2082 55.7584 175.153 -66.8494 167.6956 49.0591 -70.0531 -64.3783 176.9852 57.873 -92.1951 85.3843 146.9935 -35.4271 28.5174 -153.9032 179.3787 60.572 -55.5067 -59.17 -177.9767 65.9446 56.8036 -62.0031 -178.0818 177.6007 -1.9791 -0.0666 -179.6464 -177.4931 2.7839 0.1596 -179.5635 -178.7363 0.8514 -0.159 179.4286 178.7701 -1.8164 0.2721 179.6855 -0.1695 179.6385 -179.6014 0.2065 -178.2624 60.5438 -57.745 1.1133 -120.0805 121.6307 -0.0368 -179.8418 179.6859 -0.119 175.6147 56.3595 -64.1884 -65.9666 174.7781 54.2303 50.304 -68.9512 170.5009 0.0183 -179.945 179.9473 -0.016 179.912 -0.3111 -0.0102 179.7667 -179.9212 0.0937 0.0385 -179.9467 0.0142 179.916 -179.7644 0.1374 -0.0348 -179.9821 179.9505 0.0031 0.0083 179.9551 -179.8926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.26859999999976 AuxInfo=1/0/N:18,25,24,23,22,21,16,14,8,10,15,17,12,13,9,20,19,11,7,6,3,4,5,2,1/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:49SOO1O1ONNCC3CC3C3C3C3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s6s8;s1;s9s11;s11;s9;s6;s13s14;s2s15;s13;s2;s5s19;s19;s20;s21;s22s23;s5;s8;s8;s10;s10;s12;s6;s14;s15;s15;s16;s17;s17;s18;s18;s18;s7;s7;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.271776 0.000000 1.454873 9.633650 0.000000 1.455035 11.209100 2.519394 0.000000 12.558027 2.779657 12.065236 13.361774 0.000000 7.171913 3.679609 6.789672 8.242847 5.909699 0.000000 1.707817 11.248099 2.577841 2.576181 13.598119 7.914785 0.000000 5.207878 6.123364 5.189299 6.312090 8.228660 2.476288 5.740620 0.000000 4.016899 7.302253 4.310325 4.990478 9.330847 3.798855 4.637267 1.491573 0.000000 5.881842 4.791861 5.636472 6.872798 6.918717 1.459117 6.736515 1.535184 2.510821 0.000000 1.750085 9.203522 2.602567 2.604758 11.334163 5.924270 2.665528 3.782198 2.416039 4.560768 0.000000 2.713422 7.995838 2.933753 3.844489 10.217458 4.622145 3.440591 2.500461 1.394883 3.337309 1.394894 0.000000 2.745017 9.740086 3.861535 2.985580 11.627692 6.472904 3.469489 4.281446 2.789873 5.062768 1.394825 2.416019 0.000000 4.539643 7.967789 5.168909 5.199464 9.685154 4.607793 5.141731 2.499984 1.394890 3.336821 2.789784 2.415999 2.416152 0.000000 8.011835 2.391837 7.506988 8.976383 4.705109 1.455860 8.950038 3.772884 4.911180 2.400435 6.854412 5.636306 7.385949 5.629183 0.000000 4.038302 9.179250 4.988344 4.363346 10.856864 5.913109 4.658683 3.781842 2.415982 4.560450 2.415934 2.789685 1.394960 1.394889 6.848627 0.000000 9.383040 1.421475 8.814024 10.413532 3.820880 2.448242 10.217900 4.923946 6.217752 3.751183 8.249362 6.971404 8.807169 6.940692 1.520372 8.223483 0.000000 3.085954 11.113025 4.428439 2.632636 12.931095 7.937079 3.685334 5.774957 4.283425 6.509611 2.519058 3.795201 1.493824 3.772759 8.788560 2.485068 10.236375 0.000000 11.553312 1.370442 10.874768 12.529826 2.394057 4.818556 12.470909 7.294076 8.548893 6.049961 10.500104 9.256937 11.054868 9.221690 3.671667 10.469123 2.378081 12.445672 0.000000 12.628969 2.394421 12.023885 13.540269 1.362004 5.820527 13.588097 8.261800 9.480650 7.000400 11.491040 10.288428 11.927775 10.005411 4.654136 11.238443 3.454491 13.290155 1.390765 0.000000 11.885267 2.381164 11.099117 12.956254 3.663841 5.293530 12.697064 7.724173 9.048612 6.606719 10.947620 9.649079 11.634961 9.869022 4.341717 11.142016 2.962171 13.056332 1.390926 2.416112 0.000000 13.915403 3.663953 13.271875 14.864228 2.380940 7.034032 14.825912 9.485662 10.757861 8.284888 12.796860 11.563161 13.260557 11.305390 5.943411 12.564512 4.625519 14.640012 2.408851 1.394857 2.789816 0.000000 13.244211 3.655307 12.440290 14.334313 4.151745 6.604706 14.013911 9.021403 10.379239 7.955128 12.311303 10.998267 12.997891 11.184975 5.702143 12.478434 4.270506 14.428159 2.408937 2.789783 1.394878 2.416001 0.000000 14.198605 4.152040 13.462493 15.232043 3.655204 7.372311 15.022891 9.825683 11.164985 8.705197 13.172868 11.885461 13.754345 11.845342 6.383747 13.136750 4.954629 15.169212 2.781641 2.416104 2.416096 1.394960 1.394891 0.000000 13.839576 4.204215 13.397573 14.593248 1.426332 7.224297 14.895337 9.475267 10.543989 8.195523 12.567747 11.487989 12.772237 10.786778 6.067227 11.930294 5.203041 14.039550 3.672927 2.378092 4.792728 2.696662 4.958431 4.091198 0.000000 6.030679 6.302594 6.157806 7.094099 8.181053 2.712771 6.399271 1.098334 2.126925 2.171078 4.500126 3.343210 4.761558 2.635204 4.073180 4.002240 5.034247 6.222815 7.386233 8.252559 7.852037 9.431184 9.082943 9.805452 9.351388 0.000000 5.179759 6.325031 4.985157 6.443536 8.633901 2.726672 5.516335 1.098137 2.130034 2.170442 4.007871 2.640951 4.765926 3.344793 4.077500 4.502818 5.061044 6.237292 7.414401 8.497121 7.647566 9.650861 8.912127 9.836339 9.934431 1.747892 0.000000 5.375051 4.929518 4.927335 6.354142 7.234190 2.101179 6.390331 2.158705 2.750393 1.097560 4.293379 3.121666 4.994277 3.751491 2.639807 4.771005 4.060404 6.380130 6.227322 7.262795 6.715056 8.557072 8.097431 8.923869 8.557934 3.070248 2.508833 0.000000 6.187651 4.914398 6.105150 6.995112 6.692733 2.103137 7.160730 2.162221 2.734486 1.097701 4.740157 3.725340 4.965995 3.109400 2.645777 4.273176 4.046161 6.339980 6.210475 6.987727 6.969470 8.323642 8.308400 8.909858 7.876739 2.528682 3.072436 1.767561 0.000000 2.857515 7.752428 2.559893 4.176647 10.158353 4.492084 3.502670 2.694604 2.147098 3.394511 2.162524 1.086979 3.405867 3.396104 5.476188 3.876589 6.728185 4.678781 8.968254 10.095491 9.222539 11.326846 10.556318 11.535084 11.487472 3.661749 2.435945 2.974700 4.040242 0.000000 7.737379 3.934338 7.496290 8.800329 5.828458 1.019556 8.365959 2.672538 4.050289 2.041452 6.358604 5.079263 6.758128 4.652319 2.041778 6.023056 2.631691 8.226540 4.938027 5.796202 5.465284 6.958388 6.685398 7.346430 7.053387 2.476119 3.018683 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6.732156 4.753029 9.031628 10.161735 9.329901 11.393577 10.667796 11.623480 11.386811 3.755993 2.529951 3.136876 4.169835 0.000000 7.859441 4.017168 7.507307 8.912487 6.520627 1.030498 8.966232 2.680207 4.104188 2.084508 6.428612 5.150726 6.927440 4.759195 2.090120 6.145078 2.722008 8.420003 5.083305 6.334738 5.308922 7.507282 6.675191 7.654554 7.939793 2.473009 2.955924 2.976848 2.541985 5.190295 0.000000 5.749131 7.939486 6.359027 6.558212 10.053682 4.539022 6.442297 2.765615 2.174627 3.416428 3.854653 3.421736 3.459169 1.096857 5.614389 2.170092 6.890633 4.728173 9.218339 10.275578 9.672422 11.584227 11.061033 11.941084 11.303748 2.537041 3.768880 4.080449 2.948340 4.351260 4.427689 0.000000 7.750406 2.676933 7.190800 8.449471 4.718756 2.108846 9.294109 4.092183 5.085677 2.660230 6.749468 5.601899 7.446578 5.918944 1.105093 7.027264 2.160182 8.811564 3.996839 4.915204 4.790184 6.251663 6.161080 6.782174 6.038339 4.633887 4.242557 2.406127 3.044638 5.386929 2.983212 5.940048 0.000000 8.682354 2.550221 8.369330 9.374221 4.504401 2.185901 10.116364 4.323437 5.379281 2.906241 7.369229 6.263959 7.788369 5.868388 1.115056 7.058963 2.168123 9.159844 3.898984 4.761750 4.764572 6.118439 6.127205 6.699431 5.812805 4.479950 4.774299 3.245815 2.801946 6.314976 2.503076 5.563494 1.784082 0.000000 5.046337 10.048865 6.225614 5.421610 11.983066 6.733443 5.440078 4.735639 3.455651 5.389859 3.384476 3.911130 2.165870 2.175036 7.699535 1.096000 9.093197 2.744749 11.390073 12.362227 11.946361 13.720289 13.354210 14.177991 13.139237 4.816774 5.572829 5.675702 4.886793 5.006571 6.803745 2.492371 7.784261 7.623887 0.000000 9.902701 2.122505 9.300479 10.889355 4.619646 2.698926 11.146478 5.060611 6.492049 4.145742 8.673783 7.359701 9.285476 7.220835 2.192282 8.574907 1.112053 10.765422 2.749907 4.084070 2.843652 5.105329 4.192308 5.150749 6.059362 4.971509 5.067437 4.623182 4.561191 7.181212 2.525132 6.886546 3.093524 2.580240 9.229593 0.000000 9.170174 2.132548 8.336130 10.145301 4.639725 2.750423 10.507232 4.997958 6.357749 4.054948 8.236504 6.903650 9.075674 7.354217 2.180848 8.627538 1.107566 10.535582 2.762775 4.102301 2.849531 5.123574 4.201072 5.165305 6.078131 5.263382 4.734629 4.121427 4.755565 6.485176 3.145839 7.287287 2.465351 3.089704 9.434538 1.803762 0.000000 4.344332 11.786775 5.889576 4.204970 13.640565 8.514519 4.379657 6.399752 4.909317 7.074742 3.479888 4.662866 2.162660 4.054555 9.436520 2.644638 10.862619 1.102121 13.147759 14.085714 13.736439 15.461443 15.151021 15.957545 14.746457 6.727344 7.021213 7.056963 6.711996 5.614891 8.758065 4.719487 9.306395 9.461691 2.367125 11.143679 11.074415 0.000000 3.153528 11.471474 4.727824 2.548731 13.228361 8.390760 3.616163 6.419570 4.933615 6.923384 2.926985 4.262992 2.171848 4.512008 9.191848 3.287907 10.619287 1.104118 12.827284 13.713413 13.462057 15.086387 14.864970 15.622671 14.292777 7.018264 6.899154 6.625687 6.692102 4.999002 8.834157 5.403400 8.858827 9.320829 3.510578 11.066106 10.723951 1.796597 0.000000 3.135624 12.074296 4.711081 3.207748 14.068439 8.691934 2.684281 6.418458 4.918273 7.285023 2.900177 4.238087 2.164797 4.507412 9.715405 3.290693 11.052763 1.105430 13.388342 14.404686 13.862986 15.744150 15.258056 16.141643 15.234651 6.874432 6.773474 7.141834 7.193733 4.971277 9.008483 5.401679 9.511443 9.941793 3.523898 11.379352 11.086025 1.795416 1.773180 0.000000 2.365807 12.660529 3.331365 2.696354 14.712321 9.433566 1.034948 7.278756 6.020792 8.180794 3.743083 4.794944 4.177716 6.300454 10.448946 5.526428 11.599976 3.801025 13.860525 14.917861 14.195209 16.170909 15.515425 16.450350 15.901987 7.962003 7.185235 7.772060 8.462673 4.888707 9.914210 7.354045 10.069738 10.952675 6.154669 12.052116 11.346835 4.757906 3.807422 3.015361 0.000000 2.394947 11.797518 2.840018 3.587019 14.024230 8.449519 1.034460 6.236596 5.158112 7.328134 3.327933 3.984846 4.061156 5.647951 9.593487 5.192618 10.623015 4.241648 12.933580 14.086317 13.129643 15.290468 14.423664 15.447741 15.296035 6.848426 5.983521 7.034444 7.763004 3.944805 8.849886 6.661983 9.325413 10.189586 5.969395 10.984710 10.307831 5.190039 4.573361 3.532707 1.721016 0.000000 11.406542 2.766474 10.536193 12.442811 4.574106 4.679505 12.647746 6.935760 8.395012 6.124662 10.421430 9.057750 11.212353 9.302002 4.085754 10.645877 2.562106 12.698676 2.177522 3.453102 1.093873 3.918881 2.173999 3.432125 5.870114 6.938052 6.653147 6.371846 6.714727 8.654746 4.653777 9.071647 4.591206 4.625314 11.384583 2.337958 2.329345 13.180917 12.953997 13.234047 13.518591 12.371556 0.000000 14.696464 4.575937 13.911354 15.322702 2.770142 8.273962 16.253983 10.748522 11.988832 9.454958 13.797667 12.606928 14.461010 12.700606 6.966109 13.893853 5.880292 15.811779 3.453382 2.177868 3.919110 1.094098 3.432590 2.174477 2.557616 10.897498 10.739353 9.445710 9.648627 12.280539 8.464511 12.425743 7.051468 6.894648 14.505108 6.112529 6.132393 16.220877 15.814840 16.552512 17.007135 16.188109 5.012899 0.000000 13.780416 4.661317 12.811237 14.810955 5.329373 7.170777 15.015755 9.413974 10.879834 8.613281 12.876390 11.507929 13.698234 11.789768 6.479802 13.138420 4.949338 15.182640 3.442354 3.931540 2.176217 3.442022 1.095012 2.177254 6.201089 9.380720 9.080158 8.818093 9.174292 11.046116 7.104928 11.531304 6.893137 6.893447 13.867479 4.708579 4.712679 15.673945 15.419862 15.705541 15.868909 14.691466 2.493854 4.340355 0.000000 15.264708 5.329020 14.336992 16.109220 4.663962 8.648459 16.667215 11.066785 12.455878 10.011881 14.382377 13.078017 15.149764 13.286941 7.613824 14.582041 6.209652 16.585346 3.931472 3.442742 3.441644 2.176751 2.177089 1.095064 4.943735 11.110918 10.868656 10.107848 10.405396 12.653970 8.693574 13.006686 7.867405 7.787600 15.260109 6.179379 6.193833 17.045486 16.706093 17.213064 17.472308 16.448633 4.339738 2.494638 2.516457 0.000000 14.394929 4.642498 13.832892 14.836094 2.134671 8.167815 16.024554 10.563394 11.640129 9.129270 13.389536 12.330776 13.870213 12.143478 6.741961 13.231567 6.087813 15.126748 4.107296 2.769814 5.131364 2.862881 5.176668 4.214895 1.107983 10.716329 10.783114 9.126460 9.057613 12.172261 8.381481 11.807431 6.787775 6.331414 13.716587 6.391607 6.659444 15.425464 15.069536 15.976547 16.751471 16.103119 6.139452 2.347325 6.206106 4.728833 0.000000 13.898962 4.634667 13.201570 14.295227 2.134333 8.181957 15.586187 10.532757 11.564684 9.085151 13.108754 12.062630 13.728998 12.222284 6.731670 13.264463 6.080746 14.962194 4.102235 2.769418 5.127353 2.869024 5.176533 4.219277 1.107961 10.855251 10.630626 8.878078 9.153030 11.773439 8.587505 12.044934 6.516635 6.547728 13.854144 6.637707 6.405252 15.373815 14.817076 15.767936 16.250561 15.649539 6.132530 2.360547 6.205566 4.735714 1.809469 0.000000 13.296283 4.504249 12.795852 13.584871 2.044939 7.704737 15.000924 9.947281 10.856171 8.432895 12.384842 11.435880 12.848232 11.339061 6.229230 12.307989 5.930819 14.017874 4.442816 3.320554 5.726351 3.951358 6.109046 5.363311 1.099842 10.244332 10.225255 8.271780 8.292799 11.296913 8.094507 11.103080 6.034696 5.783631 12.794697 6.484388 6.503670 14.333645 13.857583 14.898094 15.662010 15.163830 6.618997 3.651391 7.196423 6.040727 1.805359 1.805124 0.000000 0.4647049 0.0440983 0.0437572 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= 279 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 13961 LenP2D= 42168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.42D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1506.24317096663 -1506.28904742153 -0.045876454903 -1506.76719478102 -0.478147359482 -1506.83730976267 -0.070114981655 -1506.96355206308 -0.126242300408 -1506.96790184988 -0.004349786801 -1506.96868817789 -0.000786328008 -1506.96901238858 -0.000324210691 -1506.96902804420 -0.000015655623 -1506.96904898826 -0.000020944057 -1506.96904862799 0.000000360269 -1506.96904961306 -0.000000985075 -1506.96904976388 -0.000000150817 -1506.96904982187 -0.000000057992 -1506.96904982691 -0.000000005032 -1506.96904982713 -0.000000000221 -1506.96904982720 -0.000000000070 -1506.96904982721 -0.000000000014 -1506.96904983 18 1.503297207028e+03 -7.892224038312e+03 2.702405158435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25392676e-01 -1.39521205e+00 1.99213364e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 8 7 7 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 1 0.007959324 -0.038122936 0.102601540 -0.009850928 -0.015688135 -0.033272632 0.099037486 0.133713796 -0.046785781 -0.113884875 -0.061120825 -0.109539050 -0.032294709 -0.014195391 -0.009675325 -0.001924083 0.013034417 0.003554597 -0.032190231 0.022410542 0.035681455 0.005641698 0.005506667 0.005944084 0.008261099 0.002292430 0.005737809 -0.005994193 0.002787253 0.006637958 0.036427621 -0.030248515 0.018085411 -0.000593103 0.008895325 -0.001291518 -0.021241083 -0.007687571 -0.006727953 -0.002348470 -0.009290508 -0.000999676 0.010061104 0.000059403 -0.005057922 0.009618306 -0.004924180 0.003945887 -0.014519944 0.004200920 0.013012539 -0.009667503 -0.021049204 0.003697378 -0.009921630 0.011976294 0.005366730 0.023804426 -0.008507960 -0.000373358 0.006679762 0.010418095 0.004096828 0.018724332 0.011184600 0.006197583 0.005026590 0.012613186 0.005292881 0.007015904 0.004769679 0.003241870 0.000945192 -0.018596000 -0.006648382 0.003804506 -0.005113785 0.003773651 0.003749145 0.005747181 -0.000483321 0.000016923 0.004085473 -0.004065906 -0.005041744 -0.012187863 -0.007728516 0.001123926 0.006171403 -0.001800286 0.002276272 -0.004086178 0.009995397 0.005208912 -0.003068749 0.003488693 -0.002406302 0.004943500 -0.002296511 0.003550762 -0.010627597 -0.008324145 -0.005171830 -0.004008899 -0.001308255 0.001195066 -0.005440142 0.008849334 -0.001638568 0.006720176 0.005415987 0.002314211 -0.006588818 0.003187069 -0.005817892 0.006326487 -0.003923902 -0.005603360 0.004850498 -0.005602758 0.003589069 -0.002253374 -0.002472863 0.003637938 -0.003320158 -0.002304795 -0.006746331 0.001546792 -0.000705528 -0.000236690 -0.007024102 -0.002518361 0.001256766 0.005986031 0.002081981 0.006029883 0.000818242 0.001468463 0.007575731 0.000860902 0.005902179 0.008669358 0.003489135 -0.001348847 -0.006107847 -0.002257538 -0.002001714 0.133713796 0.024079421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1507.06277374091 -1507.06279558732 -0.000021846411 -1507.06279363371 0.000001953606 -1507.06279582860 -0.000002194891 -1507.06279585482 -0.000000026220 -1507.06279587734 -0.000000022515 -1507.06279588336 -0.000000006026 -1507.06279588353 -0.000000000171 -1507.06279588365 -0.000000000115 -1507.06279588 9 1.500621940198e+03 -7.767122864853e+03 2.641829844890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -88.308496 -18.786594 -18.785280 -18.767330 -18.766671 -14.034620 -13.990442 -9.961829 -9.959306 -9.958984 -9.951141 -9.947801 -9.946648 -9.936466 -9.931081 -9.930554 -9.927090 -9.926772 -9.924571 -9.912532 -9.902183 -9.901627 -9.898623 -9.898259 -9.896546 -7.899201 -5.918774 -5.917897 -5.916204 -0.980453 -0.971888 -0.955105 -0.882832 -0.832528 -0.822029 -0.810639 -0.768366 -0.742224 -0.713378 -0.703610 -0.682290 -0.674159 -0.654830 -0.641295 -0.625966 -0.615679 -0.575281 -0.564386 -0.559621 -0.537966 -0.531717 -0.529622 -0.486241 -0.482198 -0.469555 -0.459863 -0.455840 -0.451734 -0.443592 -0.431938 -0.429765 -0.417431 -0.413230 -0.407559 -0.405485 -0.401094 -0.397244 -0.393131 -0.388611 -0.382833 -0.372781 -0.365849 -0.359828 -0.353266 -0.346040 -0.343069 -0.334049 -0.332390 -0.322816 -0.321754 -0.319692 -0.312540 -0.309045 -0.281844 -0.276076 -0.271749 -0.270130 -0.267324 -0.258373 -0.251673 -0.243821 -0.241644 -0.233113 -0.232368 -0.207647 -0.179449 -0.173697 -0.087220 -0.078999 -0.056532 -0.025447 -0.023741 -0.019302 -0.002631 0.009934 0.031672 0.051159 0.053033 0.071415 0.077742 0.083172 0.090164 0.095139 0.098816 0.106718 0.110146 0.112944 0.113882 0.116578 0.126993 0.128775 0.136135 0.139714 0.141532 0.143342 0.152669 0.156672 0.159223 0.165435 0.170150 0.172167 0.172902 0.175069 0.177952 0.182958 0.188066 0.190613 0.197648 0.201650 0.214971 0.230613 0.231525 0.234175 0.235187 0.245474 0.249243 0.255879 0.258892 0.259727 0.265433 0.268884 0.272047 0.280707 0.290080 0.299332 0.300977 0.301446 0.304273 0.311617 0.315578 0.323220 0.332051 0.335559 0.341008 0.351707 0.355844 0.356839 0.361713 0.367100 0.373857 0.377200 0.381567 0.385250 0.387768 0.395751 0.400513 0.408493 0.408997 0.411358 0.413032 0.419520 0.423148 0.427846 0.433275 0.439793 0.441580 0.452006 0.455713 0.460970 0.464114 0.478052 0.490252 0.502509 0.512624 0.515545 0.529090 0.539490 0.543553 0.559320 0.567032 0.569220 0.589631 0.599323 0.610246 0.611475 0.627392 0.628625 0.636048 0.641240 0.650972 0.668187 0.686933 0.705263 0.717365 0.721005 0.736090 0.747215 0.763881 0.771211 0.776067 0.786387 0.796345 0.808144 0.826453 0.835983 0.839061 0.855910 0.872076 0.882231 0.893757 0.899270 0.910505 0.918898 0.926611 0.931609 0.953333 0.967355 0.972200 0.987527 0.990264 0.992421 0.999777 1.001312 1.012769 1.039293 1.047084 1.047776 1.056453 1.058288 1.065472 1.079612 1.083834 1.096329 1.103750 1.109882 1.132694 1.138723 1.148976 1.171080 1.184158 1.197167 1.201060 1.207367 1.242291 1.281253 1.290354 1.304943 1.313191 1.377187 1.409338 1.413732 1.436391 1.490828 1.559706 1.568456 1.783054 1.812580 5.042069 5.065452 5.121634 7.370496 22.273026 22.306610 22.503329 22.517375 22.528676 22.542820 22.559079 22.582583 22.587602 22.624158 22.633724 22.655548 22.662721 22.669022 22.682677 22.690139 22.779431 22.780670 31.375092 31.500867 41.423955 41.451182 41.561238 41.573650 191.611184 121.098320 29.116428 29.115960 29.118648 29.119086 22.047776 22.049139 15.952394 15.956816 15.955104 15.958229 15.955678 15.958282 15.955416 15.953053 15.959085 15.954398 15.954790 15.957878 15.956262 15.954839 15.954991 15.955625 15.956330 15.955235 18.407826 17.470476 17.475849 17.477370 2.557564 2.474956 2.593191 2.845340 1.740975 2.069232 1.532730 1.577952 1.545219 1.750141 1.567301 1.611990 1.649917 1.667317 2.229808 1.703522 1.732269 1.574412 1.511836 1.461791 1.576394 1.644565 1.543458 1.363875 1.435522 1.488338 1.504053 1.683031 1.384132 1.276733 1.853389 1.377368 1.226230 1.379050 1.154778 1.305029 1.471217 1.315463 2.189392 1.320955 1.008671 1.424263 1.319751 1.267105 1.248148 1.340269 1.220309 1.335732 1.385650 1.248200 1.415199 1.294567 1.480548 1.226969 2.034060 1.938338 1.523395 1.564794 2.245906 1.311544 2.069823 2.210174 2.250248 1.499977 1.904830 1.477124 1.648156 1.825503 3.069354 2.065496 1.473205 1.542814 2.642778 1.612225 2.848279 2.749872 1.967578 1.425969 1.348316 1.591885 1.593170 1.325661 1.232257 1.174939 1.298436 1.184221 1.472114 1.206755 1.867866 1.278162 1.187826 1.184914 1.307767 1.186364 1.406447 1.253276 1.207956 1.309751 1.345238 1.540222 1.395824 1.213499 1.704765 1.048887 1.222266 1.479502 1.449071 1.526907 1.579825 1.697801 1.442930 1.382488 1.457376 1.373886 1.144833 1.333279 1.572760 1.300721 1.259627 1.260656 1.615106 1.577197 1.487123 1.203596 1.663093 1.585671 1.502677 1.764904 1.518912 1.465975 1.469252 1.557865 1.747591 1.942510 1.891360 1.788490 2.198997 1.687582 2.061299 1.676233 1.584872 1.736768 1.664144 2.010489 2.197406 2.170050 2.121581 1.848859 2.077345 1.758376 1.915973 1.815666 2.103989 2.058823 1.950682 2.070668 2.023221 1.909809 2.029075 2.509052 1.882712 2.169315 2.039320 1.750811 1.821893 1.996154 2.284329 2.235933 2.067319 2.385017 2.521406 2.230882 2.652351 2.632186 2.304272 3.120753 2.232779 2.834915 2.420632 2.054751 1.810675 2.067135 2.229239 2.464932 2.585373 2.799590 2.409378 2.378861 2.572973 2.589479 2.461152 2.529379 2.562262 2.557981 2.679298 2.677584 2.796300 2.924180 2.921477 2.842847 2.846942 3.047633 2.919806 2.902811 2.882572 3.007986 2.807595 3.031168 2.963955 2.995324 2.953730 2.956649 2.908105 2.923455 2.861234 2.815333 2.786654 2.699403 2.731924 2.859807 2.617916 2.990001 2.786084 2.616428 2.977598 2.628134 2.705189 2.807483 2.856153 2.753121 2.714966 2.903450 2.752772 2.652216 2.831034 2.899930 2.774230 2.897420 2.876227 2.783469 4.758226 3.136676 3.051627 3.131379 4.167748 4.012438 5.355866 5.416927 13.829179 13.871276 13.870597 29.743577 57.409621 57.408003 57.406877 57.391697 57.412418 57.407134 57.408302 57.402496 57.406929 57.395670 57.389460 57.385064 57.394159 57.393226 57.396326 57.396099 57.386148 57.382042 80.077705 80.072829 105.856276 105.852199 105.842500 105.840955 495.388311 1.500621940198D+03 PT11766.200S 2017-07-20T13:43:42.000+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 47 48 49 S O O O O N N 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 H 1.100447 -0.267326 -0.555051 -0.550142 -0.223443 -0.249631 -0.820904 -0.586278 0.561138 -0.385464 -0.261750 -0.429717 0.479423 -0.432641 -0.399527 -0.408771 -0.294314 -0.780175 0.295496 0.201213 -0.361979 -0.353777 -0.237795 -0.277316 -0.563596 0.199757 0.235498 0.236914 0.204293 0.287967 0.237300 0.247455 0.231090 0.204663 0.249517 0.187376 0.211142 0.216497 0.276960 0.217251 0.350391 0.353526 0.248543 0.252173 0.230162 0.229042 0.219964 0.223959 0.250439 0.00000 -14.03462 -13.99044 -9.96183 -9.95931 -9.95898 -9.95114 -9.94780 -9.94665 -9.93647 -9.93108 -9.93055 -9.92709 -9.92677 -9.92457 -9.91253 -9.90218 -9.90163 -9.89862 -9.89826 -9.89655 -7.89920 -5.91877 -5.91790 -5.91620 -0.98045 -0.97189 -0.95510 -0.88283 -0.83253 -0.82203 -0.81064 -0.76837 -0.74222 -0.71338 -0.70361 -0.68229 -0.67416 -0.65483 -0.64129 -0.62597 -0.61568 -0.57528 -0.56439 -0.55962 -0.53797 -0.53172 -0.52962 -0.48624 -0.48220 -0.46955 -0.45986 -0.45584 -0.45173 -0.44359 -0.43194 -0.42976 -0.41743 -0.41323 -0.40756 -0.40549 -0.40109 -0.39724 -0.39313 -0.38861 -0.38283 -0.37278 -0.36585 -0.35983 -0.35327 -0.34604 -0.34307 -0.33405 -0.33239 -0.32282 -0.32175 -0.31969 -0.31254 -0.30904 -0.28184 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0.51311 0.24148 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 47 48 49 S O O O O N N 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 H 0.927692 -0.249449 -0.538613 -0.536426 -0.246282 -0.289496 -0.712908 -0.575639 0.528149 -0.363219 -0.216148 -0.447325 0.474779 -0.403997 -0.394443 -0.392965 -0.296381 -0.808510 0.257727 0.186623 -0.330967 -0.335453 -0.254192 -0.249637 -0.538418 0.198805 0.240185 0.232693 0.198214 0.307978 0.243065 0.238967 0.229631 0.210754 0.240759 0.190620 0.227736 0.217993 0.276761 0.270750 0.335931 0.323215 0.251067 0.240721 0.223233 0.222940 0.218209 0.219857 0.245414 0.00000 2.02738037e-01 -8.23757523e-01 1.84069117e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5153 -2.0938 4.6786 5.1516 -128.3982 -150.8382 -161.3235 -2.1519 -27.0413 6.2044 18.4551 -3.9849 -14.4702 -2.1519 -27.0413 6.2044 185.8868 -22.7303 51.7457 13.7507 4.1770 20.8468 152.0494 -26.1255 26.6703 37.8294 -24350.2850 -1573.4354 -1615.6295 -739.1076 -1463.5100 150.3597 101.6470 -612.2221 93.7062 -4431.3762 -5293.1878 -498.1589 342.1262 -209.8954 72.1470 0 -1507.0627959 7.759E-9 1.996E-5 13.7208918,-2.962661,-10.7582308,-1.5998825,-20.1045488,4.6128056 C01 [X(C18H24N2O4S1)] 0.202738 -0.8237575 1.8406912 @ 0.000122559 -0.000036896 -0.000094646 -0.000015196 -0.000018233 -0.000008664 -0.000024610 -0.000017448 -0.000003003 0.000009784 0.000004188 0.000001481 -0.000001849 -0.000004215 0.000012444 -0.000019485 0.000025554 0.000007203 -0.000092803 -0.000015458 0.000092037 -0.000003845 -0.000001751 -0.000003294 0.000011910 -0.000002249 0.000011530 -0.000000421 0.000001059 0.000004544 -0.000015335 -0.000016463 0.000014248 -0.000007230 0.000011090 -0.000008474 0.000004275 -0.000003174 0.000015929 0.000002966 -0.000003512 -0.000002918 0.000018578 -0.000018113 -0.000015338 0.000002248 -0.000000100 0.000005822 -0.000013482 0.000013924 0.000013930 -0.000008224 0.000022046 -0.000012662 0.000033879 0.000003479 -0.000027983 -0.000025099 -0.000009123 -0.000002545 0.000014449 0.000015457 -0.000000299 0.000013313 0.000012454 0.000007699 -0.000014478 0.000018085 0.000010491 0.000012915 -0.000013236 -0.000016341 -0.000001468 0.000003134 -0.000005012 -0.000001215 0.000008733 0.000008839 0.000008149 0.000004212 -0.000012668 -0.000002435 -0.000002451 -0.000002840 -0.000001417 -0.000009244 0.000001652 0.000004057 0.000002061 0.000003710 0.000011961 0.000000905 0.000010930 0.000004725 0.000000989 0.000006180 -0.000000240 0.000008303 -0.000001415 -0.000003375 -0.000006606 -0.000001357 -0.000000853 -0.000000182 0.000005102 -0.000010146 -0.000003416 -0.000000621 0.000001324 0.000002880 -0.000000615 -0.000004917 -0.000010370 0.000006663 0.000002956 -0.000011842 0.000000376 0.000000838 -0.000004275 0.000009345 -0.000024833 0.000017610 -0.000016948 0.000002954 0.000034643 0.000002677 0.000001179 0.000000540 -0.000003081 0.000003674 -0.000000864 -0.000006136 0.000001744 0.000005061 -0.000002495 0.000002344 0.000006503 -0.000007250 0.000004071 -0.000003912 0.000004401 0.000000539 -0.000002525 -0.000000312 -0.000004440 -0.000007249 -0.000000317 340.26859999999976 AuxInfo=1/0/N:18,25,24,23,22,21,16,14,8,10,15,17,12,13,9,20,19,11,7,6,3,4,5,2,1/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:49SOO1O1ONNCC3CC3C3C3C3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s6s8;s1;s9s11;s11;s9;s6;s13s14;s2s15;s13;s2;s5s19;s19;s20;s21;s22s23;s5;s8;s8;s10;s10;s12;s6;s14;s15;s15;s16;s17;s17;s18;s18;s18;s7;s7;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000146839 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H24N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 0 1 AuxInfo=1/0/N:18,25,24,23,22,21,16,14,8,10,15,17,12,13,9,20,19,11,7,6,3,4,5,2,1/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:49SOO1O1ONNCC3CC3C3C3C3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s6s8;s1;s9s11;s11;s9;s6;s13s14;s2s15;s13;s2;s5s19;s19;s20;s21;s22s23;s5;s8;s8;s10;s10;s12;s6;s14;s15;s15;s16;s17;s17;s18;s18;s18;s7;s7;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10451.inp" -scrdir="/scratch/" chk=000146839-Freq.chk nprocshared=8 mem=21GB #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 000146839 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 32 16 16 16 16 14 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000202 0.000051 0.092441 0.024696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2117.6082551224 306 708 306 97 97 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 49 49 49 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 0 0 0 340.26859999999976 AuxInfo=1/0/N:18,25,24,23,22,21,16,14,8,10,15,17,12,13,9,20,19,11,7,6,3,4,5,2,1/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:49SOO1O1ONNCC3CC3C3C3C3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s6s8;s1;s9s11;s11;s9;s6;s13s14;s2s15;s13;s2;s5s19;s19;s20;s21;s22s23;s5;s8;s8;s10;s10;s12;s6;s14;s15;s15;s16;s17;s17;s18;s18;s18;s7;s7;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.372314 0.000000 1.630791 9.719542 0.000000 1.627365 11.122188 2.829150 0.000000 12.364138 2.646631 11.746680 12.878614 0.000000 7.277593 3.712489 6.838335 8.266179 6.192568 0.000000 1.850628 11.850433 2.853325 2.743580 13.978796 8.530161 0.000000 5.327552 6.179598 5.180706 6.490470 8.588474 2.486799 6.314919 0.000000 4.131780 7.421066 4.373820 5.222034 9.680767 3.837474 5.074064 1.518761 0.000000 6.003392 4.888864 5.777538 6.919804 7.160308 1.476347 7.294805 1.551146 2.542684 0.000000 1.897440 9.322581 2.843033 2.921390 11.403382 5.981821 2.912576 3.831368 2.430889 4.612507 0.000000 2.788407 8.103846 2.972282 4.011438 10.306822 4.691810 3.885521 2.553117 1.416484 3.413057 1.403433 0.000000 2.884177 9.969167 4.158008 3.390223 11.973836 6.604249 3.455995 4.424433 2.906362 5.174418 1.414230 2.500374 0.000000 4.652355 8.161127 5.307079 5.494237 10.298149 4.666894 5.395678 2.561685 1.417743 3.360593 2.757901 2.425491 2.477072 0.000000 8.186251 2.400099 7.699492 8.995224 4.748732 1.479167 9.606052 3.845244 5.032505 2.493194 6.996589 5.785447 7.599477 5.771771 0.000000 4.167556 9.386423 5.219410 4.743323 11.408188 5.982793 4.731436 3.864370 2.469162 4.597874 2.384997 2.815196 1.420635 1.411464 7.003103 0.000000 9.379212 1.469665 8.716284 10.281128 4.115830 2.458193 10.743168 4.921173 6.267200 3.806057 8.276496 6.985855 8.966039 7.089437 1.532897 8.379001 0.000000 3.248188 11.368319 4.812542 3.176137 13.268210 8.086041 3.393948 5.938562 4.420525 6.638644 2.587883 3.898540 1.514242 3.864931 9.021404 2.558480 10.419098 0.000000 11.596898 1.400578 10.842006 12.390335 2.398061 4.895982 13.047432 7.368649 8.680398 6.175712 10.602223 9.344071 11.296491 9.461742 3.719075 10.718448 2.453832 12.712903 0.000000 12.610547 2.399638 11.879600 13.280304 1.401107 6.105559 14.142777 8.577143 9.812507 7.277889 11.652201 10.453938 12.306331 10.530762 4.788438 11.733067 3.745324 13.674136 1.432810 0.000000 12.015853 2.491614 11.161804 12.952774 3.699643 5.260618 13.350443 7.642278 9.056396 6.664854 11.044361 9.714858 11.807443 9.918288 4.388619 11.235073 2.886456 13.270001 1.412109 2.458034 0.000000 13.883834 3.700576 13.079308 14.588312 2.493936 7.342518 15.393366 9.818379 11.103988 8.582416 12.963409 11.734687 13.653288 11.853863 6.099042 13.082180 4.910971 15.036766 2.458021 1.412165 2.825057 0.000000 13.354226 3.768398 12.439715 14.297782 4.234827 6.666557 14.677763 9.023276 10.450997 8.077949 12.428305 11.090425 13.213254 11.321674 5.798862 12.645318 4.302957 14.677592 2.455412 2.836548 1.416800 2.446150 0.000000 14.227990 4.234384 13.337969 15.062069 3.770234 7.583725 15.642505 10.017293 11.392373 8.934058 13.319650 12.024095 14.071282 12.213610 6.523995 13.501059 5.136019 15.503053 2.836426 2.455603 2.445874 1.417115 1.407124 0.000000 13.541262 4.109888 12.945352 13.946483 1.463586 7.603984 15.206477 9.960704 10.989088 8.496249 12.625423 11.587769 13.158990 11.553659 6.142665 12.606096 5.578680 14.397230 3.735460 2.444083 4.901203 2.878852 5.127253 4.295611 0.000000 6.173548 6.374867 6.130603 7.358959 8.826340 2.719526 6.963518 1.108823 2.163054 2.177150 4.556862 3.400677 4.923831 2.726576 4.132441 4.113857 5.074101 6.410308 7.502952 8.745221 7.689864 9.946522 9.043148 10.079833 10.214624 0.000000 5.296423 6.242573 4.847114 6.610622 8.744634 2.686555 6.221785 1.104667 2.176750 2.163631 4.090597 2.706878 4.943835 3.438290 4.065121 4.623041 4.900132 6.436138 7.322860 8.598554 7.441843 9.768723 8.778872 9.849703 10.150232 1.781684 0.000000 5.487619 4.973592 5.130554 6.304676 7.097710 2.103582 6.960688 2.181327 2.789089 1.106998 4.357366 3.209618 5.098325 3.767702 2.711091 4.798069 4.033454 6.499076 6.271230 7.295349 6.840823 8.613441 8.240185 9.030339 8.384223 3.089596 2.499712 0.000000 6.300814 5.162545 6.331017 7.036006 7.209247 2.177294 7.601493 2.188156 2.751208 1.119018 4.757226 3.783379 5.030817 3.092416 2.829420 4.262004 4.276902 6.422249 6.510873 7.490838 7.150384 8.842139 8.563179 9.316939 8.468405 2.544683 3.087699 1.784926 0.000000 2.836917 7.863025 2.392570 4.180996 10.092857 4.620638 4.026398 2.790355 2.196605 3.539403 2.165155 1.096228 3.472183 3.435627 5.669681 3.910573 6.732156 4.753030 9.031627 10.161736 9.329901 11.393577 10.667796 11.623481 11.386811 3.755993 2.529951 3.136876 4.169836 0.000000 7.859441 4.017168 7.507306 8.912486 6.520627 1.030498 8.966232 2.680207 4.104187 2.084508 6.428611 5.150725 6.927439 4.759195 2.090121 6.145077 2.722008 8.420003 5.083305 6.334739 5.308922 7.507282 6.675191 7.654555 7.939793 2.473009 2.955924 2.976848 2.541985 5.190295 0.000000 5.749132 7.939486 6.359027 6.558212 10.053681 4.539022 6.442298 2.765615 2.174627 3.416427 3.854652 3.421736 3.459168 1.096857 5.614389 2.170092 6.890632 4.728173 9.218339 10.275578 9.672422 11.584227 11.061032 11.941085 11.303748 2.537040 3.768880 4.080448 2.948339 4.351260 4.427688 0.000000 7.750406 2.676933 7.190800 8.449471 4.718756 2.108846 9.294110 4.092183 5.085677 2.660231 6.749468 5.601898 7.446578 5.918944 1.105092 7.027264 2.160182 8.811564 3.996839 4.915205 4.790185 6.251663 6.161080 6.782174 6.038339 4.633887 4.242558 2.406127 3.044638 5.386929 2.983213 5.940048 0.000000 8.682355 2.550222 8.369329 9.374220 4.504401 2.185902 10.116365 4.323437 5.379281 2.906242 7.369229 6.263958 7.788368 5.868388 1.115056 7.058963 2.168124 9.159844 3.898985 4.761750 4.764573 6.118440 6.127205 6.699431 5.812805 4.479950 4.774300 3.245815 2.801946 6.314976 2.503077 5.563494 1.784082 0.000000 5.046337 10.048865 6.225614 5.421609 11.983065 6.733443 5.440078 4.735638 3.455650 5.389859 3.384475 3.911129 2.165869 2.175035 7.699535 1.096000 9.093196 2.744749 11.390072 12.362227 11.946361 13.720290 13.354210 14.177992 13.139237 4.816773 5.572829 5.675702 4.886793 5.006571 6.803745 2.492371 7.784260 7.623887 0.000000 9.902702 2.122505 9.300479 10.889355 4.619645 2.698926 11.146479 5.060611 6.492049 4.145743 8.673783 7.359701 9.285476 7.220835 2.192282 8.574907 1.112053 10.765423 2.749906 4.084070 2.843653 5.105329 4.192307 5.150749 6.059362 4.971510 5.067438 4.623182 4.561191 7.181212 2.525132 6.886546 3.093524 2.580241 9.229593 0.000000 9.170175 2.132547 8.336130 10.145301 4.639725 2.750423 10.507233 4.997959 6.357749 4.054949 8.236504 6.903650 9.075674 7.354217 2.180847 8.627538 1.107566 10.535582 2.762774 4.102301 2.849531 5.123574 4.201071 5.165305 6.078131 5.263382 4.734630 4.121427 4.755565 6.485176 3.145839 7.287287 2.465351 3.089704 9.434538 1.803762 0.000000 4.344332 11.786775 5.889577 4.204970 13.640565 8.514520 4.379657 6.399753 4.909318 7.074743 3.479889 4.662867 2.162660 4.054556 9.436520 2.644638 10.862620 1.102121 13.147759 14.085715 13.736440 15.461444 15.151022 15.957546 14.746458 6.727344 7.021214 7.056963 6.711996 5.614892 8.758065 4.719487 9.306395 9.461691 2.367126 11.143680 11.074416 0.000000 3.153527 11.471474 4.727823 2.548731 13.228361 8.390760 3.616163 6.419570 4.933615 6.923383 2.926985 4.262993 2.171848 4.512008 9.191848 3.287907 10.619287 1.104117 12.827284 13.713414 13.462057 15.086388 14.864970 15.622672 14.292778 7.018264 6.899154 6.625687 6.692102 4.999002 8.834157 5.403401 8.858827 9.320829 3.510578 11.066106 10.723951 1.796597 0.000000 3.135624 12.074296 4.711081 3.207749 14.068439 8.691935 2.684281 6.418458 4.918273 7.285023 2.900177 4.238088 2.164798 4.507412 9.715406 3.290693 11.052762 1.105430 13.388342 14.404686 13.862987 15.744150 15.258056 16.141644 15.234652 6.874431 6.773474 7.141834 7.193733 4.971278 9.008483 5.401679 9.511443 9.941793 3.523898 11.379353 11.086025 1.795416 1.773180 0.000000 2.365806 12.660529 3.331365 2.696354 14.712320 9.433566 1.034947 7.278756 6.020792 8.180793 3.743083 4.794944 4.177717 6.300453 10.448946 5.526428 11.599976 3.801025 13.860524 14.917861 14.195209 16.170909 15.515425 16.450350 15.901987 7.962003 7.185234 7.772060 8.462673 4.888706 9.914210 7.354045 10.069738 10.952675 6.154669 12.052116 11.346835 4.757906 3.807422 3.015361 0.000000 2.394947 11.797518 2.840019 3.587019 14.024230 8.449519 1.034460 6.236595 5.158112 7.328133 3.327933 3.984846 4.061156 5.647950 9.593487 5.192618 10.623015 4.241648 12.933579 14.086318 13.129643 15.290469 14.423664 15.447741 15.296035 6.848425 5.983520 7.034444 7.763004 3.944805 8.849885 6.661983 9.325413 10.189586 5.969394 10.984710 10.307831 5.190040 4.573361 3.532706 1.721016 0.000000 11.406543 2.766474 10.536193 12.442812 4.574105 4.679505 12.647747 6.935760 8.395012 6.124662 10.421430 9.057750 11.212353 9.302003 4.085754 10.645877 2.562106 12.698677 2.177522 3.453102 1.093873 3.918882 2.173999 3.432126 5.870115 6.938052 6.653148 6.371846 6.714727 8.654746 4.653777 9.071647 4.591206 4.625315 11.384583 2.337958 2.329346 13.180918 12.953997 13.234048 13.518592 12.371556 0.000000 14.696464 4.575937 13.911354 15.322701 2.770142 8.273962 16.253983 10.748522 11.988832 9.454958 13.797667 12.606927 14.461009 12.700607 6.966108 13.893854 5.880292 15.811778 3.453383 2.177867 3.919109 1.094097 3.432590 2.174476 2.557616 10.897498 10.739353 9.445709 9.648627 12.280539 8.464511 12.425742 7.051468 6.894648 14.505108 6.112529 6.132393 16.220877 15.814840 16.552512 17.007134 16.188109 5.012899 0.000000 13.780416 4.661316 12.811237 14.810955 5.329373 7.170777 15.015755 9.413974 10.879833 8.613281 12.876390 11.507929 13.698234 11.789768 6.479801 13.138420 4.949338 15.182640 3.442354 3.931539 2.176216 3.442022 1.095012 2.177253 6.201089 9.380720 9.080158 8.818093 9.174292 11.046116 7.104928 11.531303 6.893137 6.893448 13.867479 4.708579 4.712678 15.673946 15.419861 15.705541 15.868909 14.691465 2.493853 4.340355 0.000000 15.264708 5.329019 14.336992 16.109219 4.663962 8.648459 16.667216 11.066786 12.455878 10.011881 14.382377 13.078017 15.149764 13.286942 7.613823 14.582041 6.209652 16.585346 3.931472 3.442741 3.441644 2.176751 2.177089 1.095063 4.943735 11.110918 10.868656 10.107848 10.405396 12.653970 8.693574 13.006685 7.867405 7.787600 15.260109 6.179379 6.193833 17.045487 16.706094 17.213064 17.472308 16.448632 4.339738 2.494638 2.516456 0.000000 14.394930 4.642499 13.832892 14.836094 2.134672 8.167815 16.024555 10.563394 11.640129 9.129270 13.389536 12.330775 13.870213 12.143479 6.741960 13.231567 6.087814 15.126748 4.107297 2.769814 5.131363 2.862881 5.176667 4.214895 1.107983 10.716330 10.783115 9.126460 9.057614 12.172262 8.381482 11.807431 6.787775 6.331414 13.716587 6.391606 6.659443 15.425465 15.069537 15.976547 16.751471 16.103120 6.139452 2.347325 6.206105 4.728833 0.000000 13.898962 4.634667 13.201570 14.295227 2.134333 8.181957 15.586188 10.532757 11.564685 9.085152 13.108755 12.062630 13.728998 12.222284 6.731669 13.264464 6.080746 14.962194 4.102236 2.769418 5.127353 2.869024 5.176533 4.219277 1.107961 10.855252 10.630626 8.878079 9.153030 11.773440 8.587506 12.044934 6.516635 6.547728 13.854144 6.637707 6.405251 15.373815 14.817077 15.767937 16.250561 15.649540 6.132530 2.360547 6.205566 4.735714 1.809469 0.000000 13.296284 4.504250 12.795852 13.584871 2.044939 7.704737 15.000925 9.947282 10.856171 8.432896 12.384842 11.435879 12.848232 11.339062 6.229230 12.307989 5.930820 14.017874 4.442816 3.320554 5.726351 3.951358 6.109045 5.363310 1.099841 10.244332 10.225256 8.271781 8.292800 11.296913 8.094508 11.103080 6.034696 5.783631 12.794697 6.484388 6.503669 14.333646 13.857584 14.898095 15.662010 15.163830 6.618998 3.651390 7.196422 6.040726 1.805359 1.805123 0.000000 C18H24N2O4S 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 0 0 0 340.26859999999976 AuxInfo=1/0/N:18,25,24,23,22,21,16,14,8,10,15,17,12,13,9,20,19,11,7,6,3,4,5,2,1/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:49SOO1O1ONNCC3CC3C3C3C3CC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s6s8;s1;s9s11;s11;s9;s6;s13s14;s2s15;s13;s2;s5s19;s19;s20;s21;s22s23;s5;s8;s8;s10;s10;s12;s6;s14;s15;s15;s16;s17;s17;s18;s18;s18;s7;s7;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4647049 0.0440983 0.0437572 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= 20503 NPrTT= 102974 LenC2= 13961 LenP2D= 42168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.42D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1506.31238691169 -1506.44428536874 -0.131898457052 -1506.33592581329 0.108359555449 -1505.97765549382 0.358270319469 -1505.97760526675 0.000050227073 -1505.40872629022 0.568878976531 -1506.71336452195 -1.304638231732 -1506.75843878990 -0.045074267955 -1507.02287829323 -0.264439503326 -1507.03267081827 -0.009792525047 -1507.05784399118 -0.025173172907 -1507.06245655016 -0.004612558979 -1507.06279604758 -0.000339497416 -1507.06283390311 -0.000037855536 -1507.06283695311 -0.000003050002 -1507.06283739788 -0.000000444769 -1507.06283747020 -0.000000072315 -1507.06283747538 -0.000000005185 -1507.06283747655 -0.000000001169 -1507.06283747694 -0.000000000384 -1507.06283747695 -0.000000000017 -1507.06283748 21 1.500621663758e+03 -7.767122217928e+03 2.641829461571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932322. IVT= 304348 IEndB= 304348 NGot= 2818572288 MDV= 1715107035 LenX= 1715107035 LenY= 1715012958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642595. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 5.52D+02 7.72D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.57D+02 3.32D+00. 147 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 7.07D-01 1.04D-01. 147 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 3.73D-04 1.28D-03. 94 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 3.69D-08 1.51D-05. 9 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 2.87D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 1.12D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 694 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.161 -4.854 202.634 -23.724 12.136 223.370 549.957 -38.657 391.702 -80.045 36.128 460.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3847.300S 2017-07-20T13:51:59.000+02:00 -88.30850 -18.78659 -18.78527 -18.76730 -18.76668 -14.03461 -13.99044 -9.96184 -9.95931 -9.95898 -9.95115 -9.94782 -9.94665 -9.93648 -9.93109 -9.93056 -9.92711 -9.92679 -9.92457 -9.91254 -9.90219 -9.90163 -9.89863 -9.89826 -9.89655 -7.89920 -5.91878 -5.91790 -5.91621 -0.98045 -0.97189 -0.95510 -0.88283 -0.83253 -0.82203 -0.81065 -0.76837 -0.74223 -0.71338 -0.70361 -0.68229 -0.67416 -0.65483 -0.64130 -0.62597 -0.61568 -0.57528 -0.56439 -0.55962 -0.53797 -0.53172 -0.52962 -0.48624 -0.48220 -0.46956 -0.45987 -0.45584 -0.45174 -0.44359 -0.43194 -0.42977 -0.41743 -0.41323 -0.40756 -0.40549 -0.40110 -0.39724 -0.39313 -0.38861 -0.38284 -0.37278 -0.36585 -0.35983 -0.35327 -0.34605 -0.34307 -0.33405 -0.33239 -0.32282 -0.32176 -0.31970 -0.31254 -0.30905 -0.28185 -0.27606 -0.27175 -0.27013 -0.26732 -0.25837 -0.25167 -0.24382 -0.24164 -0.23311 -0.23236 -0.20765 -0.17945 -0.17370 -0.08722 -0.07900 -0.05654 -0.02545 -0.02374 -0.01930 -0.00263 0.00993 0.03167 0.05116 0.05304 0.07141 0.07774 0.08316 0.09016 0.09514 0.09880 0.10671 0.11014 0.11295 0.11389 0.11658 0.12699 0.12877 0.13612 0.13971 0.14153 0.14332 0.15267 0.15666 0.15920 0.16543 0.17014 0.17216 0.17290 0.17505 0.17794 0.18296 0.18805 0.19061 0.19764 0.20165 0.21497 0.23063 0.23152 0.23420 0.23518 0.24547 0.24920 0.25587 0.25888 0.25971 0.26543 0.26887 0.27205 0.28069 0.29003 0.29930 0.30095 0.30144 0.30425 0.31159 0.31557 0.32322 0.33203 0.33557 0.34099 0.35169 0.35584 0.35682 0.36168 0.36708 0.37387 0.37717 0.38154 0.38523 0.38778 0.39571 0.40049 0.40848 0.40897 0.41135 0.41302 0.41949 0.42316 0.42786 0.43326 0.43979 0.44158 0.45197 0.45571 0.46097 0.46413 0.47806 0.49023 0.50251 0.51267 0.51557 0.52908 0.53951 0.54357 0.55930 0.56702 0.56923 0.58962 0.59932 0.61026 0.61147 0.62738 0.62862 0.63605 0.64123 0.65097 0.66820 0.68693 0.70526 0.71738 0.72101 0.73609 0.74724 0.76388 0.77120 0.77606 0.78639 0.79635 0.80814 0.82643 0.83596 0.83905 0.85592 0.87207 0.88226 0.89375 0.89927 0.91050 0.91890 0.92661 0.93160 0.95333 0.96733 0.97219 0.98751 0.99024 0.99241 0.99977 1.00130 1.01276 1.03926 1.04708 1.04777 1.05645 1.05828 1.06546 1.07960 1.08383 1.09632 1.10373 1.10987 1.13269 1.13875 1.14896 1.17107 1.18416 1.19717 1.20107 1.20737 1.24229 1.28127 1.29035 1.30494 1.31318 1.37719 1.40932 1.41374 1.43639 1.49084 1.55972 1.56846 1.78305 1.81257 5.04207 5.06546 5.12163 7.37047 22.27302 22.30659 22.50333 22.51737 22.52867 22.54282 22.55907 22.58258 22.58760 22.62415 22.63372 22.65554 22.66272 22.66901 22.68268 22.69013 22.77942 22.78067 31.37510 31.50087 41.42395 41.45120 41.56124 41.57365 191.61118 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 47 48 49 S O O O O N N 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 H 0.927614 -0.249480 -0.538732 -0.536383 -0.246287 -0.289412 -0.712868 -0.575634 0.528002 -0.363368 -0.216149 -0.447296 0.474753 -0.403928 -0.394426 -0.392852 -0.296439 -0.808475 0.257979 0.186697 -0.331236 -0.335499 -0.254163 -0.249635 -0.538410 0.198830 0.240196 0.232726 0.198238 0.307999 0.243055 0.238953 0.229626 0.210745 0.240728 0.190652 0.227720 0.218005 0.276785 0.270777 0.335931 0.323215 0.251100 0.240716 0.223220 0.222938 0.218212 0.219843 0.245418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N C C C C C C C C C C C C C C C C C C 0.927614 -0.249480 -0.538732 -0.536383 -0.246287 -0.046357 -0.053721 -0.136608 0.528002 0.067596 -0.216149 -0.139298 0.474753 -0.164975 0.045945 -0.152124 0.121933 -0.042908 0.257979 0.186697 -0.080136 -0.094783 -0.030943 -0.026697 0.145063 0.00000 2.65135338e-01 1.77691795e+00 -9.37826987e-01 3.44161036e+02 -4.85444508e+00 2.02634385e+02 -2.37239467e+01 1.21358283e+01 2.23369582e+02 -0.0019 -0.0015 -0.0009 2.2528 3.2041 10.1354 13.6984 14.1839 23.7318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9706 14.1719 23.3197 30.9988 47.2350 67.0689 70.3438 93.9631 107.8948 108.5182 118.1357 126.2703 135.3666 152.5513 162.0286 168.3743 171.6094 177.7445 212.5067 222.5938 235.6163 244.3611 246.3563 273.8247 288.7841 305.1269 308.3410 312.4827 327.3519 347.2381 393.6034 410.6683 436.2073 452.0485 454.7622 459.6042 484.7553 501.8856 533.7989 560.4066 562.9394 588.4284 606.2344 664.5079 685.9409 714.6901 726.8991 740.0956 741.3241 758.1658 800.3764 802.3546 803.8242 810.6514 824.4775 840.9111 842.8530 862.0385 900.2352 910.2957 928.1003 954.8523 972.0147 977.2318 985.6402 991.6760 1012.9062 1018.3224 1026.7546 1040.2187 1047.7495 1057.0295 1066.2705 1097.8292 1111.1282 1111.5629 1115.4993 1149.4169 1151.5478 1154.0085 1162.2163 1172.5836 1200.0418 1208.6864 1221.8545 1224.2089 1246.6034 1270.4693 1274.5592 1278.1979 1284.6751 1287.4676 1320.4962 1361.2645 1363.5449 1392.9678 1401.3659 1405.9741 1407.0374 1426.7957 1442.4148 1456.8466 1461.0527 1467.4069 1471.7783 1474.5171 1477.4706 1481.9190 1489.1143 1489.7760 1497.4725 1499.0715 1534.8765 1558.3584 1594.5859 1601.2315 1620.7476 2865.5093 2913.0526 2943.6304 2955.3765 2981.4160 2989.7803 3016.0196 3020.3291 3041.4934 3050.0224 3060.4728 3074.0571 3102.2849 3122.3452 3123.9208 3133.5202 3138.0989 3147.0158 3148.7762 3162.4695 3173.6854 3353.9246 3420.6242 3518.7956 6.2580 5.0630 4.8719 5.0403 6.0575 4.2137 4.4373 2.6637 4.0306 3.0647 3.0170 3.1996 2.7011 3.1345 1.2366 2.8356 3.3414 1.8312 5.2301 3.1478 3.9749 4.0505 1.3995 2.4034 4.5220 3.0866 3.9727 3.0561 7.2389 4.2430 4.8302 6.0045 3.5982 3.5741 3.6687 3.1758 4.8956 5.7710 4.8903 3.9624 4.3013 6.4094 4.4947 6.8041 1.3739 3.0467 3.5419 4.6214 1.2503 3.8473 1.2771 6.4015 5.6403 1.5143 1.4200 1.3513 1.2904 3.9514 1.3746 4.6401 1.4295 1.2927 1.4260 6.0375 8.2126 1.6397 3.0690 2.1802 2.5531 1.8794 2.0795 1.5064 1.4613 2.6352 1.6686 1.2666 1.9930 2.6191 1.4755 1.5176 1.1498 1.0654 2.7961 1.5506 2.0795 2.4508 3.3501 1.2046 1.3140 1.4906 1.1581 1.3383 1.3287 2.9137 1.4397 3.1123 3.8141 2.0220 1.2155 1.6308 1.4734 1.2262 1.0457 1.0512 1.1128 1.0900 1.1188 1.1095 1.2855 2.4379 1.3830 1.4632 1.0902 5.3058 6.0409 7.5253 7.2981 1.0712 1.0700 1.0602 1.0332 1.0647 1.0368 1.0862 1.0969 1.1037 1.0958 1.0996 1.0968 1.1005 1.0879 1.0989 1.0849 1.0917 1.0965 1.0897 1.0933 1.0993 1.0416 1.0738 1.0994 0.0006 0.0006 0.0016 0.0029 0.0080 0.0112 0.0129 0.0139 0.0276 0.0213 0.0248 0.0301 0.0292 0.0430 0.0191 0.0474 0.0580 0.0341 0.1392 0.0919 0.1300 0.1425 0.0500 0.1062 0.2222 0.1693 0.2225 0.1758 0.4570 0.3014 0.4409 0.5966 0.4034 0.4303 0.4470 0.3953 0.6778 0.8565 0.8210 0.7332 0.8031 1.3075 0.9733 1.7702 0.3809 0.9169 1.1026 1.4914 0.4048 1.3030 0.4820 2.4281 2.1472 0.5863 0.5687 0.5630 0.5401 1.7300 0.6563 2.2654 0.7255 0.6944 0.7938 3.3971 4.7007 0.9501 1.8552 1.3320 1.5858 1.1982 1.3450 0.9916 0.9788 1.8713 1.2137 0.9221 1.4612 2.0388 1.1528 1.1907 0.9150 0.8631 2.3724 1.3347 1.8291 2.1640 3.0674 1.1456 1.2576 1.4348 1.1261 1.3070 1.3650 3.1811 1.5771 3.5581 4.4131 2.3550 1.4178 1.9561 1.8061 1.5334 1.3152 1.3336 1.4203 1.3963 1.4389 1.4356 1.6795 3.1880 1.8272 1.9373 1.5133 7.5916 9.0500 11.3679 11.2951 5.1821 5.3499 5.4127 5.3170 5.5761 5.4601 5.8213 5.8957 6.0154 6.0060 6.0682 6.1068 6.2402 6.2489 6.3185 6.2760 6.3342 6.3980 6.3658 6.4423 6.5239 6.9032 7.4028 8.0202 0.6255 0.1655 0.7592 0.5428 1.4985 3.8082 1.4116 5.9117 2.4457 4.8320 0.5968 4.1814 1.2188 1.1048 10.5398 1.2412 0.6298 15.8443 4.1794 8.8909 4.8898 3.3098 0.0674 15.8086 6.4375 0.1099 3.1704 4.2246 1.8405 2.5301 0.3634 42.5956 3.7888 42.3235 22.3688 2.3558 92.9325 72.4864 7.9574 0.0010 3.3522 10.1651 7.2755 3.7949 89.4052 4.9147 0.1999 13.2052 112.1531 1.8573 2.4470 64.8105 7.7134 86.3019 0.1154 19.1713 11.5127 11.6723 3.9092 88.1277 9.4398 0.0158 3.6344 35.1111 66.1006 0.1243 0.7037 4.8008 20.9726 19.4359 15.4583 9.1228 24.9627 1.2673 60.3692 0.8839 109.4197 52.8548 37.1596 39.1629 9.6254 1.2805 176.6964 10.1491 3.7162 1.3109 231.4718 7.7764 3.9768 13.5198 0.2492 0.9397 10.9263 9.3648 1.7602 6.1874 0.7899 6.5194 21.6838 17.3592 33.2377 52.2972 17.1980 13.9720 63.0233 3.1106 22.5032 28.0690 64.3372 11.9932 72.5536 35.2610 25.8518 5.1701 70.0029 8.5185 2.5745 95.3928 72.4680 51.6158 69.8007 27.2059 15.0546 23.7257 17.0240 49.3676 43.9917 20.9031 3.2933 15.9165 12.1858 22.3420 0.1162 5.6428 23.7017 20.0812 33.1275 9.8848 22.9992 1.4047 20.4730 16 8 8 8 8 7 7 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 1 0.13 -0.04 0.04 -0.04 0.05 -0.01 0.19 0.00 0.06 0.16 -0.04 0.06 -0.08 -0.07 0.01 -0.02 0.16 -0.03 0.10 -0.14 0.06 -0.02 0.14 -0.05 -0.02 0.09 -0.05 -0.02 0.14 -0.04 0.04 0.01 -0.01 0.04 0.06 -0.01 -0.02 -0.01 -0.03 -0.08 0.07 -0.07 -0.02 0.13 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