Gaussian 09 GINC-KIMIK2156 CBGUSER 000009278 EM64L-G09RevD.01 16-Apr-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 292.2703999999998 1 1 AuxInfo=1/0/N:10,6,7,8,19,20,21,22,15,16,17,18,5,11,12,13,14,9,4,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:43SO1N4NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s2s4s5;s5;s4;s4;s1s11;s1s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27537.inp" -scrdir="/scratch/" chk=000009278.chk nprocshared=12 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 000009278 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 14 9 5 6 7 8 9 11 12 9 10 23 24 25 26 27 28 29 30 31 32 33 34 35 13 15 14 16 17 18 19 36 20 37 21 38 22 39 21 40 22 41 42 43 1.7778 1.7736 1.2346 1.4786 1.537 1.5369 1.5369 1.4131 1.448 1.4431 1.5175 1.5092 1.0916 1.0938 1.0927 1.0949 1.0973 1.0886 1.0917 1.0927 1.0939 1.0945 1.0932 1.0926 1.0958 1.4081 1.4076 1.4041 1.4078 1.4047 1.404 1.398 1.0849 1.3966 1.0848 1.3906 1.0881 1.3919 1.088 1.3876 1.0863 1.3881 1.0861 1.0856 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 7 9 9 11 3 3 3 9 9 10 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 2 2 4 5 5 5 33 33 34 4 4 13 4 4 14 1 1 11 1 1 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 6 7 8 7 8 8 11 12 12 9 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 33 34 35 34 35 35 13 15 15 14 16 16 11 17 17 12 18 18 19 36 36 20 37 37 21 38 38 22 39 39 21 40 40 22 41 41 19 42 42 20 43 43 98.1984 110.999 110.9883 111.006 107.9088 107.897 107.9016 120.827 123.2831 115.8763 108.3753 109.6961 105.7287 110.4144 112.8072 109.6798 108.5397 109.6263 108.3365 111.6922 109.9484 108.6387 106.5246 112.1694 110.9285 107.3064 105.8685 113.5215 109.746 108.2059 108.2959 111.0585 109.1762 110.3092 125.8508 116.6879 117.1768 115.087 113.934 109.5691 108.8638 103.6839 104.7085 121.5668 121.0476 117.3854 122.3109 119.8982 117.7098 121.7646 117.4143 120.769 121.4441 117.9957 120.5494 121.612 122.0307 116.2774 121.5209 120.7603 117.6635 120.5667 120.8701 118.5631 120.5671 120.8435 118.5878 120.1284 119.8604 120.0084 119.9571 119.9328 120.1063 119.5275 120.2124 120.2592 119.6174 120.1556 120.2205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 14 14 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 12 12 9 9 12 12 9 9 11 11 3 3 10 10 23 23 3 3 3 9 9 9 23 23 23 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 1 1 11 11 1 1 12 12 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 11 17 12 18 9 10 23 9 10 23 9 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 5 2 5 13 15 13 15 14 16 14 16 2 4 2 4 2 4 33 34 35 33 34 35 33 34 35 1 17 1 17 19 36 19 36 1 18 1 18 20 37 20 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 43 -30.8203 151.7875 30.6208 -150.5689 179.9962 -59.3867 58.8049 -60.0014 60.6158 178.8073 59.9968 -179.3861 -61.1945 -48.7014 73.5402 -168.0581 -170.5203 -48.2787 70.123 73.1318 -164.6266 -46.225 -167.0565 -49.9299 78.1837 -45.231 71.8956 -159.9908 71.1139 -171.7595 -43.6459 -65.1811 56.1477 175.7236 172.9901 -65.6811 53.8949 56.6375 177.9663 -62.4577 -23.6372 150.0078 154.9641 -31.3909 -145.6087 34.561 35.6908 -144.1395 145.2841 -38.0665 -36.0508 140.5986 63.5914 -110.6455 -56.5787 129.1844 -179.6933 6.0698 -68.2893 58.4641 175.3744 51.0841 177.8376 -65.2522 176.0004 -57.2461 59.6641 1.6034 178.9092 -178.5603 -1.2546 -179.2728 4.0987 0.89 -175.7385 -1.2438 179.976 -177.9629 3.2569 -179.6472 -2.4146 -2.8456 174.3869 178.2169 -1.6648 0.7973 -179.0845 179.5316 -0.0096 -1.647 178.8118 -0.0475 -179.442 176.7651 -2.6294 0.7689 -179.9448 -176.5461 2.7402 0.0814 179.73 179.9658 -0.3856 -0.5165 -179.5861 179.0349 -0.0347 -0.4519 179.8996 178.9417 -0.7068 0.9514 -179.9796 -178.3337 0.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 258 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 14379 LenP2D= 45525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.78D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00248 0.00283 0.00477 0.00595 0.00784 0.01015 0.01383 0.01534 0.01687 0.01714 0.01801 0.01911 0.01985 0.02028 0.02072 0.02080 0.02109 0.02113 0.02137 0.02180 0.02189 0.02197 0.02205 0.02231 0.02237 0.03061 0.03629 0.04544 0.04897 0.05205 0.05313 0.05496 0.05679 0.05727 0.05822 0.05850 0.05878 0.06012 0.06024 0.06532 0.07132 0.14227 0.14948 0.15391 0.15806 0.15901 0.15955 0.15976 0.15988 0.15993 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16020 0.16063 0.16167 0.16397 0.16562 0.18652 0.20447 0.21926 0.21983 0.22116 0.22398 0.22628 0.23136 0.23793 0.24627 0.24711 0.24791 0.26537 0.26820 0.27333 0.28546 0.29104 0.29547 0.31175 0.32310 0.33946 0.34122 0.34167 0.34261 0.34332 0.34377 0.34393 0.34475 0.34506 0.34542 0.34651 0.34749 0.35024 0.35041 0.35178 0.35244 0.35268 0.35300 0.35317 0.35356 0.35452 0.35960 0.36557 0.38167 0.39179 0.41067 0.41272 0.41464 0.41639 0.43905 0.44812 0.45499 0.45681 0.46099 0.46243 0.47122 0.47259 0.49289 0.86745 RFO step: Lambda=-8.08563266D-08. 1 2 3 0.00156447 0.00000152 0.00000000 0.00000055 0.00000006 0.00000006 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 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 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 D113 D114 D115 3.48850 3.46856 2.39919 2.99449 2.88769 2.89617 2.89714 2.63229 2.75823 2.74441 2.93202 2.90299 2.08306 2.08031 2.07665 2.08043 2.08137 2.07709 2.07777 2.07651 2.08074 2.08037 2.08164 2.08460 2.08573 2.67652 2.66689 2.67972 2.67464 2.66418 2.66777 2.66761 2.06428 2.66753 2.07043 2.67069 2.06787 2.67071 2.06814 2.67267 2.06771 2.67506 2.06790 2.06807 2.06796 1.68645 1.88950 1.96666 1.91523 1.90556 1.88780 1.89755 2.09159 2.16290 2.02581 1.88248 1.96137 1.80964 1.92683 1.94103 1.93916 1.90686 1.91543 1.89642 1.92030 1.91567 1.90898 1.88210 1.90837 1.88950 1.91505 1.93897 1.92888 1.90328 1.91391 1.89086 1.91650 1.91708 1.92192 2.15284 2.07260 2.05631 1.94223 1.97712 1.89029 1.91749 1.87012 1.86150 2.04684 2.13605 2.10027 2.06711 2.12053 2.09377 2.08661 2.09528 2.10125 2.07305 2.11310 2.09691 2.08130 2.09307 2.10855 2.09034 2.08899 2.10338 2.08160 2.09682 2.10471 2.08847 2.09222 2.10223 2.10167 2.08643 2.09508 2.09508 2.09074 2.09698 2.09996 2.08619 2.09694 2.09926 2.08715 2.09611 -0.65673 2.49478 0.64302 -2.48169 2.84388 -1.31147 0.78413 -1.32999 0.79785 2.89345 0.78708 2.91492 -1.27267 -1.12207 0.98481 3.07143 3.01429 -1.16202 0.92460 0.95219 3.05907 -1.13750 3.01037 -1.19144 0.91100 -1.17271 0.90866 3.01111 0.88326 2.96464 -1.21610 -1.25733 0.84173 2.93982 2.96799 -1.21613 0.88196 0.90079 2.99985 -1.18525 -0.20406 2.87914 3.02230 -0.17768 -2.19153 0.95664 0.87177 -2.26325 2.17021 -1.03525 -0.88953 2.18820 1.05424 -2.03171 -1.09481 2.10242 3.02748 -0.05847 -1.24392 0.92679 2.98801 0.85850 3.02921 -1.19275 3.02047 -1.09201 0.96922 0.00373 3.13538 3.13889 -0.01265 -3.12315 -0.00605 0.02522 -3.14088 0.01663 3.14150 -3.06211 0.06276 3.13125 -0.04312 -0.07517 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-0.00006 -0.00003 -0.00006 -0.00004 -0.00004 0.00005 0.00004 -0.00004 0.00001 0.00009 0.00014 -0.00001 0.00008 -0.00017 -0.00008 0.00000 -0.00009 0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00012 -0.00001 0.00007 0.00002 0.00000 -0.00007 -0.00009 0.00012 0.00016 0.00008 0.00004 0.00001 0.00001 0.00006 -0.00009 -0.00002 0.00002 0.00005 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00008 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00008 0.00005 -0.00009 0.00020 0.00002 -0.00011 -0.00008 0.00028 -0.00027 0.00011 -0.00007 0.00012 0.00006 0.00007 -0.00005 -0.00013 -0.00007 0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00006 0.00008 0.00004 0.00004 0.00011 -0.00021 0.00006 0.00010 0.00003 -0.00009 -0.00009 0.00000 0.00016 -0.00006 -0.00016 -0.00006 -0.00006 -0.00006 0.00010 0.00009 0.00000 -0.00010 0.00009 0.00001 0.00006 -0.00016 0.00009 -0.00004 0.00002 0.00002 -0.00018 0.00018 0.00000 -0.00005 -0.00004 0.00009 -0.00010 -0.00002 0.00013 -0.00004 -0.00001 0.00005 -0.00007 0.00002 0.00005 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00004 0.00005 0.00000 -0.00005 -0.00005 -0.00006 0.00006 0.00017 0.00024 0.00035 0.00030 0.00024 0.00035 0.00030 0.00022 0.00034 0.00028 -0.00043 -0.00040 -0.00038 -0.00036 -0.00033 -0.00032 -0.00022 -0.00019 -0.00017 -0.00025 -0.00019 -0.00037 -0.00023 -0.00017 -0.00035 -0.00040 -0.00033 -0.00051 0.00007 0.00005 0.00013 -0.00005 -0.00007 0.00001 0.00004 0.00002 0.00010 0.00014 -0.00100 -0.00157 -0.00270 -0.00148 -0.00152 0.00008 0.00003 0.00159 0.00147 -0.00006 -0.00019 -0.00033 0.00075 -0.00047 0.00061 -0.00032 0.00075 -0.00079 -0.00075 -0.00082 -0.00075 -0.00071 -0.00078 -0.00085 -0.00081 -0.00089 -0.00002 -0.00001 0.00002 0.00003 0.00005 -0.00009 0.00001 -0.00013 -0.00007 -0.00018 0.00006 -0.00005 0.00014 0.00031 0.00002 0.00018 -0.00003 -0.00006 -0.00004 -0.00007 -0.00005 -0.00006 0.00007 0.00006 -0.00005 0.00001 0.00010 0.00015 0.00000 0.00008 -0.00016 -0.00009 0.00000 -0.00008 0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00001 0.00005 0.00013 -0.00001 0.00007 0.00001 -0.00001 -0.00007 -0.00009 3.48863 3.46872 2.39927 2.99453 2.88770 2.89618 2.89720 2.63220 2.75820 2.74443 2.93208 2.90302 2.08307 2.08030 2.07667 2.08045 2.08135 2.07711 2.07779 2.07653 2.08073 2.08038 2.08165 2.08457 2.08575 2.67661 2.66688 2.67975 2.67463 2.66416 2.66774 2.66763 2.06428 2.66751 2.07045 2.67072 2.06786 2.67072 2.06814 2.67266 2.06772 2.67509 2.06790 2.06808 2.06797 1.68653 1.88956 1.96657 1.91544 1.90557 1.88769 1.89747 2.09187 2.16263 2.02592 1.88241 1.96148 1.80970 1.92690 1.94098 1.93903 1.90679 1.91545 1.89644 1.92035 1.91566 1.90897 1.88204 1.90845 1.88954 1.91509 1.93908 1.92867 1.90334 1.91401 1.89089 1.91640 1.91699 1.92192 2.15300 2.07254 2.05615 1.94216 1.97706 1.89023 1.91759 1.87021 1.86150 2.04674 2.13615 2.10028 2.06717 2.12037 2.09387 2.08657 2.09531 2.10127 2.07287 2.11328 2.09691 2.08126 2.09303 2.10863 2.09024 2.08897 2.10351 2.08156 2.09681 2.10476 2.08840 2.09225 2.10228 2.10171 2.08642 2.09504 2.09511 2.09075 2.09694 2.09998 2.08621 2.09691 2.09931 2.08715 2.09606 -0.65678 2.49471 0.64308 -2.48152 2.84412 -1.31111 0.78443 -1.32975 0.79820 2.89374 0.78731 2.91526 -1.27238 -1.12250 0.98441 3.07104 3.01393 -1.16235 0.92429 0.95198 3.05888 -1.13767 3.01012 -1.19163 0.91063 -1.17294 0.90850 3.01076 0.88287 2.96430 -1.21662 -1.25726 0.84178 2.93995 2.96795 -1.21620 0.88197 0.90083 2.99987 -1.18515 -0.20392 2.87814 3.02074 -0.18039 -2.19301 0.95512 0.87185 -2.26321 2.17180 -1.03379 -0.88959 2.18801 1.05392 -2.03097 -1.09528 2.10302 3.02716 -0.05772 -1.24471 0.92604 2.98719 0.85775 3.02850 -1.19354 3.01962 -1.09282 0.96833 0.00372 3.13537 3.13892 -0.01262 -3.12310 -0.00614 0.02523 -3.14101 0.01655 3.14132 -3.06205 0.06272 3.13139 -0.04281 -0.07516 3.03382 3.12260 -0.03019 -0.00900 3.12139 3.11704 0.00006 -0.00733 -3.12431 -0.01643 3.12996 -3.13315 0.01323 0.03255 -3.13870 -3.07616 0.03578 0.01781 -3.13800 -3.11253 0.01484 -0.03547 -3.13781 3.08137 -0.02097 -0.00511 -3.13240 3.13167 0.00438 0.02290 3.12503 -3.08894 0.01320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.007579 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.753116e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 14 9 5 6 7 8 9 11 12 9 10 23 24 25 26 27 28 29 30 31 32 33 34 35 13 15 14 16 17 18 19 36 20 37 21 38 22 39 21 40 22 41 42 43 1.846 1.8355 1.2696 1.5846 1.5281 1.5326 1.5331 1.3929 1.4596 1.4523 1.5516 1.5362 1.1023 1.1009 1.0989 1.1009 1.1014 1.0991 1.0995 1.0988 1.1011 1.1009 1.1016 1.1031 1.1037 1.4164 1.4113 1.418 1.4154 1.4098 1.4117 1.4116 1.0924 1.4116 1.0956 1.4133 1.0943 1.4133 1.0944 1.4143 1.0942 1.4156 1.0943 1.0944 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 5 6 6 7 9 9 11 3 3 3 9 9 10 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 2 2 4 5 5 5 33 33 34 4 4 13 4 4 14 1 1 11 1 1 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 6 7 8 7 8 8 11 12 12 9 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 33 34 35 34 35 35 13 15 15 14 16 16 11 17 17 12 18 18 19 36 36 20 37 37 21 38 38 22 39 39 21 40 40 22 41 41 19 42 42 20 43 43 96.6262 108.2605 112.6816 109.7348 109.1804 108.1627 108.7216 119.8394 123.9251 116.0705 107.8582 112.3782 103.6846 110.399 111.2126 111.1056 109.2552 109.746 108.6571 110.025 109.7597 109.3763 107.8362 109.3414 108.2603 109.7243 111.0949 110.5167 109.0501 109.6588 108.3384 109.8073 109.8408 110.1179 123.3485 118.7513 117.8178 111.2813 113.2806 108.3054 109.8641 107.1502 106.656 117.2753 122.3869 120.3367 118.4369 121.4976 119.9644 119.554 120.051 120.3926 118.7772 121.0717 120.144 119.2498 119.9242 120.8109 119.7679 119.6903 120.5148 119.2669 120.1389 120.5911 119.6604 119.8755 120.4489 120.4169 119.5434 120.0392 120.0393 119.7903 120.1484 120.3191 119.53 120.1459 120.2789 119.5846 120.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 14 14 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 12 12 9 9 12 12 9 9 11 11 3 3 10 10 23 23 3 3 3 9 9 9 23 23 23 4 4 15 15 4 4 13 13 4 4 16 16 4 4 14 14 1 1 11 11 1 1 12 12 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 11 17 12 18 9 10 23 9 10 23 9 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 5 2 5 13 15 13 15 14 16 14 16 2 4 2 4 2 4 33 34 35 33 34 35 33 34 35 1 17 1 17 19 36 19 36 1 18 1 18 20 37 20 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 -37.6279 142.9402 36.8422 -142.1905 162.9424 -75.1416 44.9275 -76.2029 45.7132 165.7822 45.0964 167.0125 -72.9185 -64.2899 56.4253 175.9798 172.7061 -66.5787 52.9758 54.5566 175.2718 -65.1737 172.4813 -68.2648 52.1964 -67.1913 52.0626 172.5238 50.6072 169.8612 -69.6777 -72.0398 48.2277 168.4393 170.0534 -69.6791 50.5325 51.6114 171.8788 -67.9095 -11.6919 164.9624 173.1652 -10.1805 -125.5652 54.8116 49.9488 -129.6744 124.3437 -59.3157 -50.9662 125.3743 60.4038 -116.4086 -62.728 120.4597 173.4621 -3.3503 -71.2716 53.1009 171.2003 49.1885 173.5609 -68.3396 173.0602 -62.5673 55.5321 0.2139 179.6439 179.8453 -0.7247 -178.9433 -0.3469 1.4447 -179.9589 0.9526 179.9945 -175.4458 3.5961 179.4074 -2.4708 -4.307 173.8148 178.9134 -1.7266 -0.5138 178.8462 178.596 0.0069 -0.4236 -179.0127 -0.9383 179.333 -179.5219 0.7494 1.8647 -179.839 -176.2414 2.055 1.0204 -179.7893 -178.3366 0.8536 -2.0295 -179.7819 176.5513 -1.2011 -0.2954 -179.4806 179.432 0.2468 1.3111 179.0519 -176.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2703999999998 AuxInfo=1/0/N:10,6,7,8,19,20,21,22,15,16,17,18,5,11,12,13,14,9,4,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:43SO1N4NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s2s4s5;s5;s4;s4;s1s11;s1s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.282391 0.000000 5.478659 2.872407 0.000000 3.114659 2.358986 3.421218 0.000000 5.007661 2.347322 1.478565 2.501686 0.000000 6.500778 4.305252 1.536953 4.732796 2.485373 0.000000 6.474681 2.635955 1.536938 4.133720 2.485201 2.485391 0.000000 4.573280 3.443883 1.536901 3.353001 2.485434 2.485175 2.485237 0.000000 4.385612 1.234626 2.429706 1.413114 1.517472 3.814980 2.890296 2.890569 0.000000 6.355298 2.872333 2.442931 3.613869 1.509184 2.905621 2.918413 3.820553 2.485558 0.000000 2.789094 2.924372 4.424699 1.448014 3.793218 5.846500 4.878408 4.010230 2.488128 4.921297 0.000000 2.777646 3.635713 4.079051 1.443087 2.982702 5.076587 5.125091 4.007350 2.513479 3.979502 2.450138 0.000000 1.777832 4.269519 5.296936 2.492822 4.801819 6.612770 5.915481 4.535211 3.711936 6.068594 1.408083 2.918694 0.000000 1.773606 4.831025 4.983435 2.493995 4.128095 5.874232 6.138561 4.533676 3.731444 5.256478 2.930755 1.404080 2.684336 0.000000 4.070978 2.820718 5.014803 2.486061 4.474154 6.530172 5.046520 4.753540 2.985919 5.380903 1.407598 3.679587 2.405696 4.298004 0.000000 4.063999 4.101424 4.452973 2.467717 3.103752 5.196549 5.519385 4.789773 3.023732 3.599927 3.654376 1.407777 4.269487 2.406557 4.679997 0.000000 2.726445 5.198944 6.447955 3.778648 6.073880 7.811826 6.877909 5.582315 4.879139 7.319908 2.445323 4.292736 1.404699 3.957716 2.774614 5.604006 0.000000 2.730345 6.055605 5.961767 3.774342 5.047161 6.606684 7.244389 5.592876 4.903341 6.005628 4.298702 2.438595 3.955868 1.404025 5.630183 2.773454 5.097811 0.000000 4.564524 4.097964 6.220284 3.774397 5.818375 7.742878 6.150976 5.764121 4.354006 6.760097 2.449220 4.839190 2.788766 5.185719 1.398005 5.918136 2.400180 6.478222 0.000000 4.564372 5.491108 5.531501 3.758324 4.256888 6.020217 6.730736 5.806740 4.390967 4.632737 4.818900 2.447055 5.161955 2.791964 5.922649 1.396591 6.455388 2.402913 7.072369 0.000000 4.035965 5.132806 6.848854 4.280203 6.504272 8.314986 6.982041 6.124029 5.140208 7.617901 2.832285 5.088704 2.427671 5.051768 2.413927 6.310057 1.390575 6.257219 1.387552 7.305102 0.000000 4.038848 6.331704 6.197734 4.268454 5.101148 6.670541 7.501645 6.151466 5.170718 5.744585 5.080884 2.825785 5.038449 2.428260 6.326439 2.411091 6.245597 1.391924 7.317906 1.388096 7.286454 0.000000 4.567358 3.267212 2.062199 2.600885 1.091554 2.647224 3.403418 2.667811 2.185946 2.139782 3.973388 2.539441 4.743468 3.503955 4.928130 2.564474 6.103595 4.226856 6.246666 3.498015 6.747055 4.225570 0.000000 6.191271 4.800381 2.151184 4.728310 2.630876 1.093769 3.429726 2.808877 4.055591 3.121612 5.935670 4.754258 6.572251 5.418221 6.811060 4.762675 7.849110 5.955793 8.049521 5.376784 8.509117 5.935710 2.329614 0.000000 7.382485 4.509466 2.164371 5.294185 2.843094 1.092731 2.615888 3.427530 4.196859 2.672900 6.467353 5.671153 7.376364 6.618340 7.019783 5.585623 8.580984 7.320735 8.277193 6.410411 8.982612 7.226470 3.180911 1.809400 0.000000 6.903143 4.960896 2.149359 5.433638 3.406857 1.094868 2.779697 2.579894 4.570190 3.943518 6.390527 5.852946 7.045156 6.512663 7.042002 6.130861 8.150826 7.275076 8.149918 6.942647 8.650438 7.468880 3.568227 1.792261 1.776945 0.000000 7.134163 3.687451 2.127342 5.081119 3.391287 2.543347 1.097292 2.763820 3.924042 3.801510 5.749601 6.028316 6.666914 6.930076 5.922261 6.463041 7.564717 8.009289 6.922368 7.612038 7.679853 8.311186 4.167840 3.599939 2.667553 2.401642 0.000000 7.193283 2.752972 2.193179 4.550583 2.695813 2.845518 1.088635 3.454096 3.169134 2.524349 5.403356 5.493779 6.573872 6.653651 5.460964 5.648297 7.565704 7.698388 6.625336 6.851321 7.589703 7.784013 3.696393 3.772629 2.548886 3.325200 1.760651 0.000000 6.130264 2.189089 2.180062 3.842737 2.898837 3.426186 1.091700 2.603289 2.721473 3.542229 4.286378 5.047396 5.328536 6.013791 4.251500 5.646176 6.139508 7.246246 5.238698 6.945194 6.103161 7.650308 3.839696 4.279918 3.686879 3.641831 1.746696 1.823609 0.000000 4.110794 2.954803 2.165856 2.864752 2.775936 3.440886 2.683223 1.092738 2.564614 4.158994 3.188384 3.800667 3.733601 4.317761 3.804688 4.791637 4.662949 5.548767 4.724949 5.926977 5.094773 6.246145 3.114272 3.812408 4.267796 3.581105 3.122372 3.661259 2.342019 0.000000 4.010500 4.064756 2.146940 3.331123 2.681215 2.737594 3.432836 1.093941 3.218894 4.080821 4.085434 3.590294 4.383943 3.882669 5.092647 4.366921 5.531962 4.784233 6.110043 5.191136 6.298115 5.367239 2.399825 2.616010 3.777276 2.920689 3.741447 4.293987 3.630011 1.802732 0.000000 5.379018 4.257980 2.148507 4.414985 3.414138 2.638839 2.711004 1.094487 3.891533 4.586777 4.940034 5.084787 5.370079 5.516899 5.572438 5.861499 6.281192 6.534020 6.459032 6.831606 6.775317 7.125598 3.626325 3.114747 3.570629 2.261351 2.536715 3.745460 2.876191 1.782604 1.796035 0.000000 6.986842 2.624690 2.829170 4.045726 2.207178 3.424150 2.693938 4.249669 2.737463 1.093161 5.176524 4.685981 6.445448 6.018419 5.351896 4.402432 7.585444 6.881731 6.681880 5.528880 7.688533 6.674441 3.089268 3.908780 3.009459 4.335228 3.596448 1.975724 3.230575 4.441325 4.738234 4.916713 0.000000 7.030237 3.891978 2.736281 4.526258 2.193048 2.572032 3.309457 4.173145 3.466650 1.092646 5.876452 4.710393 6.937338 5.880786 6.419058 4.210056 8.226113 6.475596 7.792897 5.016574 8.601081 6.102161 2.515093 2.685186 2.082227 3.620949 3.955502 2.869617 4.157145 4.741896 4.346605 4.787283 1.777989 0.000000 6.376045 3.245973 3.392321 3.623362 2.141585 3.870713 3.933211 4.618901 2.765112 1.095843 4.964178 3.743328 6.109874 5.066878 5.445257 3.037640 7.381051 5.677848 6.839041 3.981919 7.695294 5.230751 2.466833 3.874471 3.660469 4.941931 4.869376 3.514488 4.418500 4.857630 4.725621 5.490603 1.721235 1.732851 0.000000 4.970205 2.248968 4.879028 2.749676 4.282320 6.388090 4.682984 4.930954 2.783336 4.925589 2.185936 4.029474 3.409297 4.918139 1.084929 4.778880 3.856691 6.213706 2.115292 6.099954 3.368584 6.719130 4.919922 6.770539 6.717905 6.962154 5.618274 4.907342 3.904313 4.063883 5.406157 5.741747 4.711875 5.998417 4.977043 0.000000 4.945155 3.688397 4.304374 2.701208 2.837762 5.045305 5.174291 4.958708 2.797394 2.911986 3.965939 2.172769 4.859036 3.400236 4.736630 1.084849 6.154842 3.856268 6.054604 2.129368 6.665093 3.376721 2.595584 4.750833 5.233952 6.059140 6.173413 5.105295 5.357211 4.974066 4.735542 6.014655 3.608429 3.590262 2.148786 4.585439 0.000000 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8.150977 4.262864 3.712915 3.228225 2.467824 0.000000 7.105350 3.602681 2.161662 5.086720 2.894577 2.659276 1.099149 3.443032 3.752198 2.703424 6.117244 5.801698 7.023070 6.718216 6.552915 6.054884 8.166968 7.675713 7.755678 7.090947 8.483076 7.826665 3.748472 3.708003 2.496353 2.867716 1.799553 0.000000 6.094018 2.221187 2.147962 4.113695 2.747224 3.438307 1.099508 2.785396 2.798068 3.109530 4.816736 5.175625 5.706772 6.047181 5.116247 5.763833 6.697142 7.230573 6.187891 6.986570 6.897053 7.630586 3.768424 4.276783 3.729913 3.695934 1.814869 1.806702 0.000000 3.944506 2.621949 2.158138 3.154585 2.870123 3.430120 2.644828 1.098842 2.543368 4.176551 3.623995 4.051459 3.950754 4.391472 4.440293 5.116924 4.957697 5.613618 5.341174 6.189231 5.562207 6.393861 3.360025 3.707107 4.283280 3.676871 2.810568 3.700630 2.492717 0.000000 3.225305 3.667132 2.167618 3.091399 2.680679 2.793098 3.449649 1.101082 2.913761 4.182146 3.917321 3.296427 3.994452 3.317291 5.111294 4.286969 5.222159 4.267752 6.108661 5.047354 6.155161 5.030197 2.523142 2.518577 3.758261 3.228807 3.673162 4.294005 3.728329 1.799948 0.000000 4.768104 4.174773 2.150435 4.508949 3.492950 2.611724 2.771542 1.100883 3.886807 4.728403 5.209157 4.996524 5.344451 5.113952 6.174370 5.904447 6.391712 6.047812 7.087645 6.717985 7.182156 6.771672 3.708301 2.841403 3.657289 2.409288 2.445137 3.702993 3.258719 1.800155 1.805043 0.000000 6.672965 2.699678 2.946661 3.946860 2.191275 3.774995 2.768499 4.228280 2.711428 1.101555 5.041418 4.642946 6.250854 5.900123 5.257236 4.559478 7.415328 6.850323 6.591775 5.727650 7.553846 6.766037 3.106333 4.435541 3.424469 4.546455 3.854808 2.413002 2.632411 4.266701 4.707169 5.002354 0.000000 6.871754 4.016489 2.832664 4.536010 2.217276 2.872978 3.170199 4.302975 3.519292 1.103122 5.890956 4.724943 6.912447 5.833816 6.441733 4.377147 8.227210 6.484881 7.830397 5.200889 8.622929 6.194842 2.595549 3.393842 2.150224 3.762312 4.107473 2.619681 3.617716 4.772687 4.586698 4.939426 1.804465 0.000000 6.249820 3.437603 3.529971 3.550456 2.154802 4.057663 4.040601 4.698606 2.821718 1.103721 4.839337 3.728709 6.004254 5.051322 5.244270 3.182017 7.269218 5.753280 6.651624 4.199257 7.540900 5.389836 2.476541 4.314091 3.649630 5.071479 5.110373 3.792514 4.056023 4.911322 4.774755 5.603798 1.774445 1.770037 0.000000 5.000365 2.640781 5.422656 2.752883 4.447752 6.815841 5.655120 5.413125 2.977962 4.865624 2.173248 3.933867 3.441296 4.888312 1.092372 4.539248 3.934795 6.138432 2.183043 5.866439 3.446349 6.555330 4.983851 7.009059 7.102587 7.569210 6.470864 6.163544 4.817205 4.696676 5.466602 6.422546 4.620255 5.968447 4.689402 0.000000 4.979949 4.101709 4.639117 2.732263 3.094010 5.212320 5.623916 5.211111 3.085382 3.203443 3.864179 2.177108 4.806523 3.442264 4.479783 1.095624 6.042410 3.928798 5.786040 2.182561 6.456194 3.444539 2.745484 4.984935 5.150944 6.291620 6.606331 5.740607 5.526072 5.357920 4.804874 6.247139 3.912283 3.886543 2.405676 4.242929 0.000000 2.956618 5.930736 7.246755 4.631001 6.880837 8.345440 8.023678 6.167408 5.676243 8.150445 3.443835 4.977681 2.175828 4.383137 3.936515 6.242765 1.094269 5.306607 3.446945 6.925584 2.183761 6.527709 6.827432 8.042570 9.145400 8.837845 8.350158 8.960838 7.516801 5.557420 5.664445 6.809234 8.358698 9.060413 8.176934 5.028852 6.857319 0.000000 2.970285 6.854780 6.430917 4.639448 5.825466 6.629560 7.887937 5.839397 5.721936 6.999768 5.010215 3.443085 4.401329 2.174833 6.304223 3.928652 5.318998 1.094413 6.976097 3.446497 6.557098 2.182371 4.953438 5.746014 7.221770 7.342869 8.354557 8.495816 8.011470 6.169712 4.762517 6.472065 7.842523 7.448956 6.812017 6.955707 5.021627 5.295831 0.000000 5.756682 4.720663 7.456481 4.681368 6.722877 8.905166 7.621298 7.056864 5.176604 7.321779 3.426344 5.732717 3.910753 6.237586 2.170989 6.553789 3.443093 7.451789 1.094187 7.723517 2.178735 8.124603 7.191474 9.043660 9.350984 9.533466 8.237176 8.286428 6.694427 6.151463 7.064401 7.934114 7.032581 8.418994 7.192277 2.510749 6.465429 4.350715 8.020242 0.000000 5.753804 6.436020 6.215947 4.671855 4.912255 6.270148 7.468150 6.664007 5.268127 5.104543 5.703391 3.436521 6.190137 3.919892 6.552228 2.173693 7.391830 3.444121 7.701277 1.094285 8.072961 2.181129 4.083713 5.665125 6.177263 7.325616 8.333264 7.540768 7.619387 7.080178 5.962425 7.552735 6.040171 5.372767 4.357413 6.532531 2.511817 7.951875 4.350296 8.470835 0.000000 5.001140 6.025427 8.188085 5.369926 7.675673 9.528029 8.610083 7.352347 6.198499 8.655756 3.911723 6.126662 3.426523 6.049577 3.443323 7.223620 2.172467 7.129769 2.180035 8.155019 1.094374 8.118823 7.909879 9.459308 10.194395 10.057179 9.033111 9.469144 7.830678 6.491600 7.136425 8.085128 8.580951 9.697328 8.610190 4.351349 7.506715 2.509609 7.364067 2.511659 9.062559 0.000000 5.007679 7.512205 6.954316 5.369338 6.015632 6.889304 8.417462 6.905799 6.268426 6.730923 6.134187 3.917535 6.038586 3.432103 7.267999 3.440557 7.111917 2.173016 8.185059 2.180618 8.119012 1.094317 5.005490 5.995487 7.122201 7.780672 9.069781 8.732092 8.643076 7.392355 5.931273 7.631088 7.711561 6.992767 6.262794 7.610509 4.350053 7.334330 2.508259 9.118054 2.513990 9.010411 0.000000 0.3350430 0.2399312 0.1834411 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 267 267 267 267 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 14379 LenP2D= 45310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.27D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1279.30067240181 -1279.10914714592 0.191525255892 -1279.56684933756 -0.457702191643 -1279.49223647308 0.074612864483 -1279.73783405720 -0.245597584119 -1279.78526436117 -0.047430303979 -1279.78755587738 -0.002291516209 -1279.78807892350 -0.000523046120 -1279.78813358877 -0.000054665272 -1279.78813770232 -0.000004113545 -1279.78805929360 0.000078408723 -1279.78805995872 -0.000000665120 -1279.78805966467 0.000000294044 -1279.78806028651 -0.000000621833 -1279.78806033086 -0.000000044358 -1279.78806033300 -0.000000002132 -1279.78806033322 -0.000000000222 -1279.78806033328 -0.000000000064 -1279.78806033322 0.000000000066 -1279.78806033 19 1.275427906001e+03 -7.012886252202e+03 2.438547151101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88499409e+00 5.01545901e-01 1.39109877e+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 16 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 -0.007321663 -0.005171910 0.027852259 -0.008480246 0.037492190 -0.022615851 0.012252516 0.034089892 0.026738091 -0.003744598 0.002597305 0.007825243 0.002320009 -0.026228342 -0.016987451 -0.004543991 0.002852531 0.000029081 0.009990665 0.014566460 0.024106986 0.005075613 -0.000792684 -0.002241589 -0.017641943 -0.039918819 0.015775967 0.008436700 -0.012164999 -0.021170494 -0.001185456 0.012533915 -0.012531841 0.010801219 -0.000893987 -0.006938037 -0.002003301 0.006792878 -0.000759553 0.002476293 -0.006392655 0.001761441 0.002945748 0.005764490 -0.015215565 0.004701341 0.002345128 -0.007542912 -0.002895845 -0.005625813 0.006514065 -0.005150438 -0.002241659 0.005331426 0.004138210 0.006435018 -0.006166904 0.010466909 0.000353886 -0.009777204 -0.012008013 0.006683422 0.004170943 -0.002074055 -0.013118460 0.005293843 -0.003620661 -0.007191289 0.001831445 0.001225728 -0.004809053 0.000255208 0.002129502 -0.001399358 -0.002027965 -0.000165118 0.001668365 0.003111182 0.005002540 -0.000111457 0.005351505 -0.003266575 -0.001642402 -0.005089388 -0.001709818 -0.002326019 -0.007405555 -0.004099855 0.000044567 -0.001878733 -0.002731368 -0.003543380 0.002078696 0.001426382 0.001873890 0.002864112 -0.002012129 0.006277288 0.000633969 0.004763999 -0.002106325 0.002781706 -0.003225091 -0.004659765 -0.002047839 0.006620941 -0.002465264 -0.000037146 0.002148468 0.005832483 -0.004793522 -0.001295272 -0.005054803 0.003275643 -0.004786960 0.001376295 0.003384873 0.000392409 0.003968469 -0.003746405 0.003042557 -0.002229581 -0.004257539 -0.005457866 0.002153023 0.001348260 -0.000937486 -0.005613473 0.000915550 0.039918819 0.009752152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.81833915897 -1279.81835705024 -0.000017891273 -1279.81835593019 0.000001120055 -1279.81835719619 -0.000001266007 -1279.81835720976 -0.000000013561 -1279.81835721779 -0.000000008036 -1279.81835721821 -0.000000000419 -1279.81835721819 0.000000000016 -1279.81835721824 -0.000000000042 -1279.81835722 9 1.274218463512e+03 -6.981588782761e+03 2.423826371531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.214744 -18.875314 -14.275571 -14.184166 -10.144649 -10.113836 -10.093810 -10.084287 -10.078960 -10.077496 -10.064728 -10.062196 -10.051119 -10.038090 -10.035567 -10.029271 -10.026485 -10.025708 -10.015077 -10.014578 -10.009167 -10.007455 -7.815797 -5.838804 -5.834182 -5.825004 -1.095890 -1.066491 -1.009889 -0.904471 -0.895158 -0.865484 -0.844323 -0.824974 -0.819051 -0.806224 -0.793986 -0.786239 -0.757167 -0.748335 -0.717900 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0.19080 0.50632 0.21277 0.50812 0.23329 0.50549 0.21638 0.50927 0.26154 0.50472 0.23762 0.51120 0.21679 0.51309 0.23276 0.51121 0.22208 0.51058 0.21721 0.51244 0.23592 0.51221 0.23245 0.51237 0.23347 0.51183 0.22973 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 S 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 0.263720 -0.226287 -0.129473 -0.340087 -0.109308 -0.559601 -0.578908 -0.582548 0.107438 -0.711809 0.506761 0.435898 -0.347155 -0.364170 -0.297244 -0.308374 -0.247589 -0.248427 -0.217134 -0.222577 -0.225323 -0.228533 0.293541 0.266939 0.264632 0.267706 0.249083 0.265155 0.331293 0.303263 0.280910 0.258581 0.278139 0.229190 0.257654 0.272007 0.254146 0.266718 0.272209 0.251635 0.255334 0.254156 0.258441 1.00000 3.74820748e+00 2.81046142e-02 1.04473579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.5270 0.0714 2.6555 9.8904 -74.3707 -112.2088 -118.6765 1.5885 8.3368 3.7062 27.3813 -10.4568 -16.9245 1.5885 8.3368 3.7062 96.7159 -87.0031 -49.0213 -4.4307 85.5884 28.1176 26.2984 3.5756 -13.7361 35.5295 -3545.7463 -2538.3455 -1227.5127 -50.3233 57.2122 25.5702 51.9502 8.4304 69.4940 -1071.5668 -837.0891 -632.0649 30.5489 20.9057 -0.2934 0 -1279.8183572 3.564E-9 1.77E-5 20.3573291,-7.774406,-12.5829232,1.1809898,6.1981905,2.7554775 C01 [X(C18H21N2O1S1)] 3.5599154 -0.1051319 0.7833309 @ 0.000000090 0.000017614 0.000028141 0.000019342 0.000031641 -0.000003438 0.000004928 0.000001072 0.000044030 0.000037365 0.000041610 0.000045410 -0.000003803 0.000020992 -0.000031818 -0.000000717 -0.000014550 0.000002719 -0.000017106 -0.000022834 0.000016415 0.000035799 -0.000032587 -0.000004456 -0.000017871 -0.000028164 -0.000045062 0.000004774 -0.000011419 0.000006187 0.000003653 -0.000007987 -0.000032473 0.000012928 -0.000038527 -0.000012822 -0.000068377 0.000027079 0.000007040 0.000008481 -0.000086649 0.000008615 0.000003741 -0.000010988 0.000000373 0.000002960 0.000025297 -0.000018889 0.000014295 -0.000014311 -0.000003415 -0.000002131 0.000014292 -0.000006246 -0.000003764 -0.000003745 0.000006161 -0.000005079 0.000010706 0.000003147 0.000009326 0.000004575 -0.000009767 0.000008867 0.000006778 -0.000002322 -0.000012307 -0.000008455 -0.000009206 -0.000009529 0.000014042 0.000006166 0.000001126 0.000004986 0.000002082 0.000003157 0.000010050 0.000009169 -0.000009194 -0.000003072 -0.000002497 -0.000002906 0.000017081 -0.000008513 -0.000006756 0.000012799 -0.000009997 -0.000013793 0.000009182 0.000011425 -0.000003295 0.000013564 0.000003242 -0.000012502 0.000011064 0.000015421 -0.000008644 0.000007654 -0.000000608 -0.000006563 0.000004356 0.000004108 0.000008104 -0.000010778 0.000000270 0.000004438 0.000001433 0.000000838 0.000016986 0.000006370 0.000002477 0.000001203 -0.000003190 -0.000004374 0.000005369 -0.000001120 -0.000002967 -0.000005553 -0.000003518 -0.000001344 0.000004397 -0.000002444 0.000002075 -0.000006086 -0.000006172 -0.000010117 0.000004648 -0.000003726 -0.000005179 292.2703999999998 AuxInfo=1/0/N:10,6,7,8,19,20,21,22,15,16,17,18,5,11,12,13,14,9,4,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:43SO1N4NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s2s4s5;s5;s4;s4;s1s11;s1s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000009278 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2703999999998 1 1 AuxInfo=1/0/N:10,6,7,8,19,20,21,22,15,16,17,18,5,11,12,13,14,9,4,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:43SO1N4NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s2s4s5;s5;s4;s4;s1s11;s1s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15009.inp" -scrdir="/scratch/" chk=000009278-Freq.chk nprocshared=12 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 000009278 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000086 0.047080 0.017324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.245743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.7256028375 270 624 270 83 83 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 43 43 43 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 0 292.2703999999998 AuxInfo=1/0/N:10,6,7,8,19,20,21,22,15,16,17,18,5,11,12,13,14,9,4,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:43SO1N4NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s2s4s5;s5;s4;s4;s1s11;s1s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.840851 0.000000 5.081537 2.977990 0.000000 3.011637 2.344473 3.559266 0.000000 4.740882 2.431923 1.584615 2.522852 0.000000 5.859310 4.456115 1.528099 4.698465 2.522609 0.000000 6.248177 3.015870 1.532588 4.476060 2.594761 2.494550 0.000000 4.074064 3.232069 1.533099 3.422840 2.549910 2.479116 2.491492 0.000000 4.057417 1.269596 2.535011 1.392949 1.551560 3.851239 3.195996 2.810903 0.000000 6.159995 3.020094 2.593156 3.588988 1.536197 3.174882 2.971932 3.913551 2.535509 0.000000 2.827231 2.834467 4.671044 1.459592 3.863409 5.932875 5.386719 4.208374 2.468597 4.887036 0.000000 2.808172 3.678719 4.072099 1.452277 2.941167 4.814411 5.292218 3.975171 2.511466 3.971647 2.470357 0.000000 1.846038 3.996119 5.321316 2.455855 4.762430 6.458964 6.174880 4.489912 3.558639 5.993078 1.416356 2.952720 0.000000 1.835480 4.704802 4.744009 2.466027 3.967033 5.324198 6.083370 4.249204 3.599409 5.189482 2.980262 1.418046 2.749332 0.000000 4.148976 2.970503 5.494565 2.515694 4.640225 6.876137 5.896783 5.191961 3.111354 5.359708 1.411257 3.640182 2.452929 4.317114 0.000000 4.132327 4.362003 4.594885 2.502038 3.209799 5.091610 5.789662 4.898750 3.191343 3.754037 3.610320 1.415361 4.266689 2.453362 4.512324 0.000000 2.828790 4.968610 6.567551 3.761472 6.086323 7.762698 7.275304 5.636199 4.777616 7.268555 2.452372 4.303406 1.409823 4.000382 2.842457 5.548079 0.000000 2.834896 6.004997 5.692054 3.766094 4.910590 5.960611 7.133387 5.290621 4.827734 6.002106 4.327213 2.452432 4.005048 1.411725 5.602505 2.834943 5.103708 0.000000 4.662501 4.174231 6.698401 3.792415 5.983433 8.104760 7.028589 6.197821 4.444141 6.749758 2.435405 4.797994 2.816567 5.201145 1.411638 5.739210 2.452687 6.434059 0.000000 4.660419 5.735477 5.556161 3.786118 4.310720 5.738872 6.873751 5.814377 4.525252 4.804789 4.783455 2.445348 5.166763 2.825966 5.756845 1.411594 6.392591 2.453299 6.880632 0.000000 4.142974 5.031161 7.162782 4.275674 6.597322 8.493841 7.643606 6.387538 5.127718 7.586843 2.817349 5.065455 2.435791 5.075351 2.452470 6.176338 1.413271 6.226270 1.414313 7.156712 0.000000 4.146563 6.431013 6.032732 4.275083 5.040055 6.130823 7.469442 5.974621 5.194956 5.827343 5.073005 2.823219 5.062765 2.442327 6.219460 2.448891 6.208397 1.413278 7.185152 1.415581 7.182720 0.000000 4.367224 3.335700 2.133674 2.609290 1.102306 2.540490 3.466808 2.811699 2.204561 2.189635 4.039298 2.445028 4.737207 3.314254 5.034124 2.579432 6.132021 4.038805 6.358588 3.447448 6.822202 4.078397 0.000000 5.345015 4.893751 2.157885 4.592414 2.772821 1.100851 3.448784 2.656793 4.052029 3.640652 5.848459 4.401676 6.210823 4.699680 6.949950 4.664197 7.548944 5.146990 8.160878 5.098615 8.421831 5.312835 2.336991 0.000000 6.666166 4.777458 2.162724 5.143109 2.711649 1.098916 2.783656 3.441839 4.202804 2.795760 6.471307 5.213870 7.156392 5.904820 7.311024 5.212955 8.490559 6.463722 8.614122 5.823214 9.136758 6.407362 2.778133 1.802219 0.000000 6.431275 5.092606 2.150222 5.544074 3.483269 1.100915 2.654713 2.737712 4.661984 4.114295 6.661942 5.749570 7.087273 6.133242 7.589771 6.139876 8.318832 6.778075 8.741337 6.769367 9.065151 7.054898 3.590885 1.800929 1.795103 0.000000 6.616206 3.851300 2.143828 5.257892 3.525869 2.763234 1.101412 2.618096 4.076686 4.032620 6.054845 6.056554 6.670183 6.670894 6.608897 6.669075 7.696192 7.704291 7.629869 7.691432 8.120179 8.150977 4.262864 3.712915 3.228225 2.467824 0.000000 7.105350 3.602682 2.161663 5.086720 2.894577 2.659276 1.099149 3.443032 3.752198 2.703425 6.117245 5.801698 7.023070 6.718216 6.552915 6.054884 8.166968 7.675713 7.755679 7.090947 8.483077 7.826665 3.748473 3.708003 2.496353 2.867716 1.799553 0.000000 6.094018 2.221186 2.147962 4.113695 2.747225 3.438307 1.099508 2.785396 2.798068 3.109530 4.816736 5.175625 5.706772 6.047181 5.116247 5.763832 6.697142 7.230572 6.187891 6.986570 6.897053 7.630586 3.768424 4.276784 3.729913 3.695934 1.814869 1.806703 0.000000 3.944505 2.621948 2.158138 3.154584 2.870123 3.430120 2.644829 1.098842 2.543367 4.176551 3.623995 4.051458 3.950754 4.391471 4.440293 5.116923 4.957696 5.613618 5.341174 6.189230 5.562207 6.393861 3.360025 3.707108 4.283280 3.676871 2.810568 3.700631 2.492717 0.000000 3.225304 3.667132 2.167618 3.091399 2.680679 2.793099 3.449649 1.101082 2.913761 4.182147 3.917322 3.296427 3.994452 3.317291 5.111294 4.286969 5.222159 4.267752 6.108661 5.047354 6.155162 5.030197 2.523142 2.518578 3.758261 3.228806 3.673162 4.294005 3.728329 1.799948 0.000000 4.768105 4.174773 2.150436 4.508950 3.492950 2.611725 2.771543 1.100883 3.886807 4.728403 5.209158 4.996525 5.344452 5.113952 6.174370 5.904447 6.391712 6.047813 7.087645 6.717986 7.182157 6.771673 3.708301 2.841403 3.657289 2.409288 2.445137 3.702994 3.258719 1.800155 1.805044 0.000000 6.672965 2.699679 2.946661 3.946860 2.191275 3.774995 2.768499 4.228280 2.711428 1.101555 5.041418 4.642947 6.250854 5.900123 5.257237 4.559478 7.415328 6.850322 6.591775 5.727651 7.553847 6.766037 3.106334 4.435541 3.424469 4.546455 3.854808 2.413002 2.632411 4.266701 4.707169 5.002354 0.000000 6.871754 4.016490 2.832664 4.536011 2.217276 2.872978 3.170199 4.302975 3.519293 1.103123 5.890957 4.724944 6.912447 5.833816 6.441734 4.377147 8.227210 6.484881 7.830398 5.200889 8.622929 6.194842 2.595549 3.393842 2.150223 3.762312 4.107473 2.619681 3.617717 4.772687 4.586698 4.939426 1.804465 0.000000 6.249820 3.437604 3.529971 3.550457 2.154802 4.057662 4.040601 4.698606 2.821719 1.103720 4.839337 3.728709 6.004255 5.051321 5.244271 3.182017 7.269219 5.753279 6.651625 4.199257 7.540901 5.389836 2.476542 4.314091 3.649629 5.071478 5.110373 3.792514 4.056023 4.911322 4.774755 5.603798 1.774445 1.770037 0.000000 5.000365 2.640781 5.422656 2.752883 4.447752 6.815841 5.655120 5.413125 2.977962 4.865624 2.173248 3.933867 3.441296 4.888313 1.092372 4.539249 3.934795 6.138433 2.183043 5.866440 3.446350 6.555330 4.983852 7.009060 7.102587 7.569209 6.470864 6.163545 4.817204 4.696675 5.466602 6.422546 4.620255 5.968448 4.689403 0.000000 4.979949 4.101709 4.639117 2.732263 3.094010 5.212320 5.623916 5.211111 3.085383 3.203442 3.864180 2.177109 4.806524 3.442264 4.479784 1.095624 6.042411 3.928798 5.786041 2.182561 6.456195 3.444539 2.745484 4.984935 5.150943 6.291619 6.606331 5.740607 5.526071 5.357920 4.804874 6.247140 3.912283 3.886543 2.405676 4.242930 0.000000 2.956619 5.930736 7.246755 4.631001 6.880838 8.345441 8.023679 6.167408 5.676243 8.150445 3.443835 4.977681 2.175828 4.383137 3.936515 6.242765 1.094269 5.306608 3.446944 6.925584 2.183761 6.527709 6.827432 8.042570 9.145400 8.837845 8.350158 8.960839 7.516801 5.557420 5.664445 6.809235 8.358698 9.060414 8.176935 5.028852 6.857320 0.000000 2.970284 6.854779 6.430916 4.639447 5.825465 6.629560 7.887936 5.839396 5.721936 6.999767 5.010215 3.443084 4.401329 2.174833 6.304223 3.928652 5.318998 1.094413 6.976097 3.446497 6.557099 2.182372 4.953437 5.746013 7.221769 7.342868 8.354556 8.495815 8.011470 6.169711 4.762517 6.472065 7.842522 7.448956 6.812016 6.955707 5.021627 5.295831 0.000000 5.756682 4.720662 7.456481 4.681368 6.722877 8.905166 7.621298 7.056864 5.176604 7.321778 3.426343 5.732717 3.910752 6.237586 2.170988 6.553789 3.443093 7.451789 1.094187 7.723517 2.178735 8.124603 7.191473 9.043660 9.350983 9.533465 8.237175 8.286428 6.694426 6.151463 7.064401 7.934114 7.032581 8.418994 7.192277 2.510748 6.465429 4.350715 8.020241 0.000000 5.753803 6.436020 6.215947 4.671855 4.912254 6.270148 7.468149 6.664006 5.268128 5.104543 5.703392 3.436521 6.190137 3.919892 6.552229 2.173693 7.391830 3.444121 7.701277 1.094285 8.072961 2.181129 4.083713 5.665125 6.177263 7.325615 8.333264 7.540768 7.619386 7.080178 5.962426 7.552736 6.040171 5.372767 4.357413 6.532532 2.511816 7.951875 4.350296 8.470835 0.000000 5.001140 6.025427 8.188085 5.369925 7.675673 9.528029 8.610083 7.352347 6.198498 8.655755 3.911722 6.126661 3.426522 6.049577 3.443322 7.223620 2.172467 7.129769 2.180034 8.155020 1.094374 8.118824 7.909879 9.459308 10.194395 10.057178 9.033111 9.469145 7.830677 6.491600 7.136424 8.085128 8.580951 9.697328 8.610190 4.351349 7.506715 2.509609 7.364067 2.511659 9.062559 0.000000 5.007678 7.512204 6.954315 5.369337 6.015631 6.889303 8.417461 6.905798 6.268426 6.730922 6.134187 3.917534 6.038586 3.432103 7.267999 3.440556 7.111917 2.173015 8.185058 2.180617 8.119012 1.094317 5.005489 5.995487 7.122200 7.780671 9.069780 8.732092 8.643075 7.392354 5.931273 7.631088 7.711561 6.992767 6.262793 7.610509 4.350053 7.334329 2.508259 9.118054 2.513990 9.010411 0.000000 C18H21N2OS(1+) 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 0 292.2703999999998 AuxInfo=1/0/N:10,6,7,8,19,20,21,22,15,16,17,18,5,11,12,13,14,9,4,3,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:43SO1N4NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s2s4s5;s5;s4;s4;s1s11;s1s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3350430 0.2399313 0.1834411 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= 15931 NPrTT= 79925 LenC2= 14379 LenP2D= 45310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.27D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1279.36519370142 -1279.11877407062 0.246419630803 -1279.60470071103 -0.485926640412 -1279.57408904320 0.030611667835 -1279.76402334586 -0.189934302663 -1279.81600996457 -0.051986618711 -1279.81738210940 -0.001372144829 -1279.81813369864 -0.000751589242 -1279.81817992553 -0.000046226895 -1279.81837534236 -0.000195416823 -1279.81837442869 0.000000913670 -1279.81837594898 -0.000001520297 -1279.81837629819 -0.000000349202 -1279.81837644428 -0.000000146090 -1279.81837645924 -0.000000014968 -1279.81837646021 -0.000000000970 -1279.81837646023 -0.000000000019 -1279.81837646032 -0.000000000091 -1279.81837646 18 1.274218243929e+03 -6.981588589815e+03 2.423826366588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679443169. IVT= 242644 IEndB= 242644 NGot= 2818572288 MDV= 2149080240 LenX= 2149080240 LenY= 2149006899 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213167. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.82D+02 7.84D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.09D+02 1.61D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 6.19D-01 7.59D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.04D-04 7.41D-04. 84 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 3.46D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.32D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.36D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 612 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.343 -23.393 246.702 24.445 9.971 185.135 381.203 -36.753 481.622 84.568 46.194 386.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4466.400S 2017-04-16T20:40:48.000+02:00 -88.21475 -18.87530 -14.27558 -14.18416 -10.14464 -10.11384 -10.09382 -10.08430 -10.07895 -10.07749 -10.06473 -10.06220 -10.05113 -10.03810 -10.03556 -10.02927 -10.02648 -10.02570 -10.01508 -10.01458 -10.00917 -10.00746 -7.81580 -5.83881 -5.83418 -5.82501 -1.09589 -1.06650 -1.00989 -0.90447 -0.89517 -0.86549 -0.84433 -0.82497 -0.81905 -0.80622 -0.79398 -0.78624 -0.75717 -0.74833 -0.71790 -0.69502 -0.67746 -0.66041 -0.64773 -0.62790 -0.62033 -0.61441 -0.60291 -0.59597 -0.57723 -0.55482 -0.54659 -0.53558 -0.53280 -0.52799 -0.52240 -0.51798 -0.50993 -0.50714 -0.50384 -0.50164 -0.49730 -0.49349 -0.48967 -0.48788 -0.48085 -0.47446 -0.46842 -0.45883 -0.44870 -0.44084 -0.43659 -0.42253 -0.41730 -0.40661 -0.38157 -0.37418 -0.35094 -0.34101 -0.33853 -0.32410 -0.30166 -0.19292 -0.16512 -0.15863 -0.14361 -0.14163 -0.11601 -0.10923 -0.08780 -0.07629 -0.07230 -0.07136 -0.06771 -0.04576 -0.03501 -0.02804 -0.02620 -0.01370 -0.01094 -0.00865 -0.00199 0.00777 0.01007 0.01159 0.01985 0.02603 0.02779 0.03160 0.03698 0.04242 0.04528 0.04800 0.05395 0.05637 0.06095 0.06673 0.07783 0.08647 0.09504 0.09964 0.10959 0.11485 0.12670 0.13277 0.13969 0.14281 0.14560 0.15244 0.15627 0.16231 0.16892 0.17135 0.17446 0.18222 0.18471 0.18770 0.19000 0.19257 0.21050 0.21410 0.21804 0.22474 0.22725 0.23073 0.23503 0.23589 0.24897 0.25576 0.25864 0.26314 0.26635 0.27132 0.27506 0.27893 0.28403 0.28926 0.29681 0.30049 0.31402 0.31623 0.32334 0.33028 0.33499 0.34416 0.34632 0.35378 0.36259 0.37437 0.37900 0.39015 0.40080 0.40650 0.41501 0.42183 0.43854 0.45715 0.47277 0.47664 0.48813 0.49598 0.49995 0.51191 0.51635 0.52931 0.54255 0.55723 0.57904 0.58251 0.58516 0.59588 0.61028 0.63454 0.64913 0.65610 0.67617 0.69963 0.70924 0.71126 0.72208 0.75245 0.78089 0.79467 0.80085 0.81086 0.81832 0.82680 0.83699 0.84469 0.84914 0.86178 0.89118 0.89945 0.90734 0.92010 0.93317 0.94128 0.96314 0.97324 0.98901 1.00352 1.01692 1.02221 1.02627 1.03981 1.05442 1.06367 1.07340 1.09640 1.10920 1.12090 1.12803 1.13547 1.16538 1.19985 1.22089 1.23693 1.25040 1.34631 1.38147 1.40877 1.46861 1.66563 5.03182 5.05945 5.13603 7.39972 22.17180 22.23741 22.30776 22.39319 22.42095 22.42950 22.43902 22.45170 22.45776 22.47402 22.48527 22.50217 22.53763 22.55432 22.56171 22.57840 22.66005 22.67761 31.31140 31.43323 41.46622 191.66629 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 S 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 0.263949 -0.226407 -0.129534 -0.340066 -0.109804 -0.559472 -0.578894 -0.582553 0.107862 -0.711736 0.506669 0.435919 -0.347312 -0.364169 -0.297243 -0.308431 -0.247536 -0.248420 -0.217142 -0.222636 -0.225352 -0.228532 0.293667 0.266933 0.264616 0.267689 0.249081 0.265149 0.331285 0.303249 0.280919 0.258593 0.278140 0.229178 0.257665 0.271993 0.254157 0.266728 0.272189 0.251637 0.255354 0.254182 0.258435 1.00000 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 S O N N C C C C C C C C C C C C C C C C C C 0.263949 -0.226407 -0.129534 -0.340066 0.183863 0.239766 0.266622 0.260208 0.107862 0.053247 0.506669 0.435919 -0.347312 -0.364169 -0.025251 -0.054274 0.019192 0.023769 0.034495 0.032717 0.028830 0.029903 1.00000 -3.57275015e+00 2.54181476e-01 6.84366703e-01 2.31343130e+02 -2.33931009e+01 2.46701636e+02 2.44447280e+01 9.97067595e+00 1.85134506e+02 -9.9152 -0.0012 -0.0004 0.0006 4.7667 8.6642 26.0358 48.6047 57.1916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3169 48.5867 57.1526 64.7526 82.2320 97.9234 135.0631 159.1484 190.0801 203.1955 208.1349 215.8692 240.4175 261.7610 264.2561 284.2635 294.6721 314.2221 325.3942 331.6619 365.4893 376.4233 383.9039 394.0676 415.4159 429.3444 437.5636 439.1972 465.0754 502.1523 513.8179 536.2424 562.9650 612.4932 647.6008 660.1098 673.5940 684.2994 713.1811 722.1294 735.1332 750.3936 765.5408 773.1992 809.7464 861.8943 869.8818 876.7638 920.5954 937.3110 942.9323 953.5489 956.3942 995.8012 997.7872 1003.7188 1018.1081 1027.9687 1040.4258 1048.7661 1052.1215 1068.2514 1081.2685 1103.3118 1123.0956 1127.7622 1139.9309 1168.0235 1178.6792 1181.4131 1208.0708 1228.4829 1231.4126 1243.8829 1262.8948 1279.1297 1284.2136 1327.5114 1357.7145 1373.1939 1380.2661 1400.4536 1415.9438 1420.8377 1429.1435 1433.4864 1447.1336 1447.6301 1450.2988 1459.2407 1463.5333 1469.4265 1472.6658 1478.8767 1484.3563 1491.7759 1507.5964 1571.3714 1581.5981 1582.0368 1592.2908 1599.8351 3007.9191 3022.2925 3024.3997 3028.0187 3059.7621 3096.7162 3119.3554 3136.7936 3139.2667 3139.8625 3142.6116 3149.7388 3150.3151 3152.6367 3154.0342 3155.1159 3160.8849 3163.4991 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