Gaussian 09 GINC-KIMIK2074 CBGUSER 000281375 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.3033999999997 0 1 AuxInfo=1/0/N:29,21,20,19,17,16,15,14,27,28,25,26,23,12,24,22,10,11,13,18,9,6,8,7,3,2,4,5,1/E:(9,10)(11,12)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.2,24.2,25.1,26.1,27.1,28.1/rA:47SO1O1O1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s7;s1;;s6s10;s10;s7;s11;s10;s12;s12;s2s6s13;s14s16;s15;s17s20;s1;s3s13;s8;s22;s22;s24s25;s24s26;s23;s6;s13;s14;s15;s16;s17;s19;s20;s21;s25;s26;s27;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5529.inp" -scrdir="/scratch/" chk=000281375.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281375 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 29 29 29 4 5 9 22 18 23 11 18 30 8 13 24 46 47 11 12 15 14 16 17 18 23 31 19 32 20 33 19 34 21 35 36 21 37 38 25 26 29 27 28 27 39 28 40 41 42 43 44 45 1.448 1.4483 1.7193 1.727 1.2174 1.2024 1.4359 1.3913 1.0333 1.2425 1.4835 1.4451 1.0176 1.0176 1.4488 1.4193 1.4304 1.3801 1.4313 1.4323 1.5459 1.5544 1.1313 1.4211 1.0956 1.3727 1.0919 1.3709 1.0884 1.3718 1.0895 1.0907 1.4243 1.0893 1.0895 1.3992 1.3993 1.49 1.4053 1.4054 1.3956 1.0974 1.3954 1.0972 1.0894 1.0913 1.1018 1.1049 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 11 11 18 8 7 1 1 46 11 11 12 6 6 10 10 10 16 7 7 7 18 18 23 11 11 19 10 10 20 12 12 19 12 12 21 2 2 6 14 14 16 15 15 21 17 17 20 1 1 25 3 3 13 8 8 27 22 22 27 22 22 28 24 24 25 24 24 26 23 23 23 43 43 44 1 1 1 1 1 1 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 5 9 22 9 22 22 18 30 30 13 24 46 47 47 12 15 15 10 14 14 16 17 17 18 23 31 23 31 31 19 32 32 20 33 33 19 34 34 21 35 35 6 13 13 16 36 36 21 37 37 20 38 38 25 26 26 13 29 29 27 28 28 27 39 39 28 40 40 25 41 41 26 42 42 43 44 45 44 45 45 121.3469 105.7642 109.3243 105.802 109.2264 103.8909 125.7111 115.6582 118.4108 115.6897 119.3584 118.2443 118.2534 109.0742 118.0115 123.3535 118.6349 117.207 122.051 120.739 120.0318 119.2994 120.6687 109.8333 111.7999 112.3796 108.9644 106.2191 107.4306 120.0752 121.3853 118.5393 120.9594 119.2942 119.7464 120.2633 118.7185 121.0181 120.6626 118.4754 120.862 124.9052 118.7266 116.2793 120.8785 118.1724 120.9491 120.297 120.85 118.8529 120.1466 121.0146 118.8388 119.7879 119.8416 120.3689 121.3396 124.8673 113.7895 118.951 119.2495 121.4181 120.3181 120.1343 119.5432 120.269 120.1922 119.5331 118.7826 120.6558 120.5616 118.8364 120.463 120.7004 111.1964 113.6243 111.3225 106.5497 106.3739 107.3753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 22 22 4 4 5 5 9 9 18 18 30 30 11 11 30 30 13 8 8 8 7 7 12 12 15 15 11 11 15 15 11 11 12 12 6 6 10 10 10 10 17 17 10 10 16 16 7 7 23 23 31 31 7 7 18 18 31 31 11 11 32 32 10 10 33 33 12 12 34 34 12 12 35 35 15 15 37 37 1 1 26 26 1 1 25 25 3 3 3 13 13 13 8 8 28 28 8 8 27 27 22 22 39 39 22 22 40 40 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 9 9 9 22 22 22 22 22 22 11 11 11 11 18 18 18 18 8 13 13 13 24 24 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 29 29 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 46 47 46 47 46 47 25 26 25 26 25 26 10 14 10 14 2 13 2 13 24 18 23 31 27 28 6 14 6 14 16 17 16 17 20 33 20 33 19 32 19 32 19 34 19 34 21 35 21 35 2 6 2 6 2 6 3 29 3 29 3 29 16 36 16 36 21 37 21 37 14 36 14 36 20 38 20 38 17 38 17 38 27 39 27 39 28 40 28 40 43 44 45 43 44 45 25 41 25 41 26 42 26 42 24 41 24 41 24 42 24 42 -2.3757 132.8443 -132.2924 2.9276 112.7129 -112.0671 -155.8945 23.6422 -20.973 158.5637 91.5675 -88.8957 176.0332 -4.5883 1.5363 -179.0853 3.792 -179.6918 178.1519 -5.3319 178.4695 156.7992 -82.1135 38.7896 100.2672 -86.7196 179.0895 -0.2976 -0.99 179.6229 0.1651 -179.9126 -179.7592 0.163 179.9641 -0.1149 -0.1159 179.8052 -179.1411 1.0295 0.2158 -179.6137 0.0471 179.9752 -179.8741 0.0541 -0.0951 179.9322 179.8266 -0.1461 -147.271 35.9868 89.9512 -86.791 -25.5056 157.7522 -7.7577 171.5913 113.832 -66.819 -131.4945 47.8545 0.0049 -179.9964 179.8392 -0.1621 -0.0032 179.9605 -179.9238 0.0398 -0.1371 179.8642 179.9364 -0.0623 -0.025 -179.9826 179.947 -0.0106 0.0751 -179.9664 -179.8893 0.0692 -179.9198 0.8523 0.546 -178.6819 -179.9972 -0.8716 -0.4632 178.6624 92.0836 -147.7121 -26.3378 -87.2387 32.9656 154.3399 172.0834 -7.8109 -0.7725 179.3332 -171.9815 7.8438 0.8535 -179.3212 0.0659 179.9603 179.2984 -0.8073 -0.2278 179.9473 -179.3591 0.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 23005 NPrTT= 118032 LenC2= 17329 LenP2D= 52097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.82D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00209 0.00476 0.00635 0.00968 0.01044 0.01129 0.01318 0.01576 0.01614 0.01683 0.01701 0.01724 0.01814 0.01873 0.01937 0.01938 0.01968 0.02004 0.02048 0.02062 0.02082 0.02093 0.02100 0.02104 0.02123 0.02124 0.02128 0.02138 0.02171 0.02215 0.02273 0.02287 0.02770 0.02890 0.03440 0.03655 0.05916 0.06908 0.07201 0.07402 0.07460 0.08495 0.10799 0.10835 0.12642 0.14035 0.15157 0.15917 0.15926 0.15984 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16013 0.16032 0.16109 0.16140 0.16252 0.16534 0.18547 0.18708 0.19250 0.20128 0.21995 0.22084 0.22111 0.22450 0.22589 0.23128 0.23254 0.23557 0.23709 0.24484 0.24923 0.24949 0.25110 0.25151 0.25815 0.26081 0.26438 0.27283 0.28588 0.29605 0.30701 0.31549 0.33110 0.33246 0.33389 0.33449 0.33648 0.33972 0.34007 0.34174 0.34575 0.34736 0.34749 0.34871 0.34877 0.34891 0.34902 0.34996 0.35378 0.36005 0.37630 0.38604 0.39655 0.39735 0.40758 0.41199 0.41341 0.42210 0.42347 0.42589 0.43366 0.44719 0.44875 0.45254 0.45361 0.46105 0.46441 0.47555 0.48473 0.49058 0.49788 0.50048 0.53897 0.62179 0.82500 0.96135 0.96740 1.03806 RFO step: Lambda=-1.02371874D-07. 1 2 3 0.00204394 0.00000178 0.00000000 0.00000121 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.07743 3.07679 3.47041 3.56493 2.39450 2.36525 2.68349 2.60444 1.94943 2.44593 2.79252 2.72056 1.95273 1.95271 2.74217 2.73962 2.71353 2.65395 2.70909 2.71058 2.94712 2.97903 2.09399 2.69345 2.06247 2.64117 2.07201 2.63567 2.07092 2.63655 2.07200 2.06947 2.70033 2.06994 2.06937 2.65287 2.65807 2.86003 2.67951 2.68863 2.66453 2.06771 2.65845 2.06843 2.06756 2.06768 2.09358 2.08756 2.08037 2.16226 1.86045 1.87324 1.86227 1.87564 1.79768 2.25352 2.07410 1.95515 1.98013 2.00073 1.89175 1.89197 1.98151 2.06213 2.15814 2.06289 2.05210 2.12619 2.10487 2.09195 2.08095 2.11027 1.91235 1.92413 1.96082 1.90697 1.88789 1.87044 2.09677 2.08261 2.10380 2.11567 2.11359 2.05376 2.09897 2.07618 2.10803 2.11524 2.06670 2.10124 2.21552 2.10556 1.96199 2.11150 2.07246 2.09921 2.10205 2.09206 2.08905 2.08948 2.10297 2.09073 2.05963 2.05631 2.16717 2.11399 2.16976 1.99924 2.01519 2.15615 2.11104 2.05068 2.10454 2.12784 2.05709 2.10016 2.12586 2.09340 2.07318 2.11657 2.08671 2.08185 2.11426 1.90466 1.93142 1.92021 1.86578 1.89942 1.94103 0.09384 2.25183 -2.24795 -0.08996 2.06287 -2.06233 -2.72475 0.40380 -0.36375 2.76480 1.59881 -1.55583 3.02833 -0.12113 -0.07967 3.05406 0.01404 3.13859 3.12389 -0.03475 3.07361 2.56367 -1.62020 0.46473 2.80072 -0.38370 3.11334 -0.02049 -0.03697 3.11239 0.01142 -3.13585 -3.12194 0.01397 3.14013 -0.02093 -0.01018 3.11194 -3.11926 0.02423 0.01423 -3.12546 0.00390 -3.14138 -3.13192 0.00598 -0.00734 3.13829 3.12852 -0.00904 -2.93004 0.22739 1.24340 -1.88236 -0.78719 2.37023 -0.17901 2.94204 1.92355 -1.23859 -2.31797 0.80307 0.00166 3.13861 3.14133 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0.00048 0.00002 0.00001 -0.00003 0.00006 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00008 -0.00013 0.00039 0.00004 -0.00039 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00014 0.00003 0.00012 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00009 -0.00008 -0.00006 -0.00006 0.00012 0.00007 -0.00002 -0.00004 0.00006 -0.00003 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00013 0.00011 0.00002 0.00013 -0.00015 -0.00005 0.00005 -0.00007 -0.00017 0.00008 0.00015 -0.00039 0.00067 -0.00026 0.00080 -0.00027 0.00080 0.00048 0.00044 0.00045 0.00041 0.00043 0.00040 0.00011 0.00005 0.00027 0.00021 -0.00030 0.00019 -0.00044 0.00005 -0.00020 0.00209 0.00263 0.00211 0.00038 0.00051 -0.00014 -0.00008 -0.00014 -0.00008 0.00005 0.00003 0.00005 0.00003 -0.00003 -0.00008 -0.00002 -0.00008 0.00012 0.00013 0.00005 0.00007 0.00000 0.00003 0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00002 -0.00033 -0.00079 -0.00069 -0.00114 -0.00045 -0.00091 0.00027 0.00033 0.00059 0.00065 0.00062 0.00069 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00003 -0.00002 -0.00005 -0.00005 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00003 0.00006 0.00008 0.00001 0.00008 0.00005 0.00012 -0.00008 -0.00007 -0.00012 -0.00011 0.00091 0.00071 0.00088 0.00084 0.00064 0.00081 -0.00012 -0.00009 -0.00024 -0.00021 0.00003 -0.00007 0.00016 0.00006 0.00013 0.00011 0.00006 0.00003 0.00001 0.00011 0.00001 0.00011 3.07722 3.07658 3.46997 3.56465 2.39455 2.36522 2.68344 2.60445 1.94945 2.44607 2.79254 2.72050 1.95257 1.95255 2.74221 2.73963 2.71352 2.65398 2.70906 2.71056 2.94691 2.97913 2.09406 2.69340 2.06248 2.64116 2.07200 2.63566 2.07090 2.63654 2.07199 2.06946 2.70029 2.06993 2.06936 2.65290 2.65805 2.86005 2.67955 2.68858 2.66443 2.06771 2.65847 2.06845 2.06756 2.06767 2.09359 2.08753 2.08033 2.16215 1.86047 1.87336 1.86226 1.87566 1.79765 2.25349 2.07425 1.95503 1.97993 2.00070 1.89217 1.89231 1.98199 2.06215 2.15815 2.06286 2.05216 2.12618 2.10482 2.09194 2.08095 2.11028 1.91237 1.92422 1.96069 1.90735 1.88793 1.87005 2.09679 2.08257 2.10382 2.11570 2.11357 2.05375 2.09897 2.07619 2.10802 2.11525 2.06670 2.10123 2.21537 2.10558 1.96211 2.11152 2.07247 2.09919 2.10204 2.09204 2.08907 2.08947 2.10295 2.09075 2.05961 2.05640 2.16709 2.11393 2.16970 1.99936 2.01525 2.15613 2.11100 2.05074 2.10451 2.12781 2.05713 2.10015 2.12583 2.09342 2.07305 2.11668 2.08673 2.08197 2.11411 1.90462 1.93147 1.92013 1.86561 1.89950 1.94118 0.09345 2.25250 -2.24821 -0.08916 2.06260 -2.06153 -2.72427 0.40425 -0.36330 2.76521 1.59924 -1.55543 3.02844 -0.12108 -0.07940 3.05426 0.01375 3.13878 3.12345 -0.03470 3.07341 2.56576 -1.61757 0.46684 2.80110 -0.38320 3.11320 -0.02057 -0.03711 3.11231 0.01147 -3.13582 -3.12189 0.01400 3.14010 -0.02101 -0.01021 3.11187 -3.11914 0.02437 0.01429 -3.12539 0.00390 -3.14136 -3.13190 0.00603 -0.00735 3.13830 3.12848 -0.00905 -2.93037 0.22661 1.24271 -1.88350 -0.78765 2.36932 -0.17874 2.94237 1.92414 -1.23793 -2.31735 0.80376 0.00166 3.13860 3.14131 -0.00492 -0.00057 3.13350 -3.12329 0.01078 -0.01077 3.13554 3.13456 -0.00231 -0.00356 -3.13902 3.13390 -0.00156 0.00764 -3.14005 -3.12645 0.00905 3.13530 0.01048 0.00769 -3.11713 -3.12367 0.00475 0.00397 3.13238 1.81865 -2.41632 -0.26421 -1.30172 0.74650 2.89861 3.12672 -0.02364 0.02663 -3.12373 -3.11123 0.00116 -0.01460 3.09779 -0.02262 3.12796 3.10196 -0.03064 -0.00056 -3.11241 -3.12877 0.04257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000016 0.007329 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462365e-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 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 29 29 29 4 5 9 22 18 23 11 18 30 8 13 24 46 47 11 12 15 14 16 17 18 23 31 19 32 20 33 19 34 21 35 36 21 37 38 25 26 29 27 28 27 39 28 40 41 42 43 44 45 1.6285 1.6282 1.8365 1.8865 1.2671 1.2516 1.42 1.3782 1.0316 1.2943 1.4777 1.4397 1.0333 1.0333 1.4511 1.4497 1.4359 1.4044 1.4336 1.4344 1.5595 1.5764 1.1081 1.4253 1.0914 1.3976 1.0965 1.3947 1.0959 1.3952 1.0965 1.0951 1.429 1.0954 1.0951 1.4038 1.4066 1.5135 1.4179 1.4228 1.41 1.0942 1.4068 1.0946 1.0941 1.0942 1.1079 1.1047 1.1009 -DE/DX = -0.0001|-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 = 0.0001|-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 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 4 4 4 5 5 9 11 11 18 8 7 1 1 46 11 11 12 6 6 10 10 10 16 7 7 7 18 18 23 11 11 19 10 10 20 12 12 19 12 12 21 2 2 6 14 14 16 15 15 21 17 17 20 1 1 25 3 3 13 8 8 27 22 22 27 22 22 28 24 24 25 24 24 26 23 23 23 43 43 44 1 1 1 1 1 1 6 6 6 7 8 9 9 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120.581 121.9165 117.8628 120.3301 121.8026 119.943 118.7845 121.2705 119.5596 119.281 121.138 109.1291 110.6621 110.0197 106.901 108.8286 111.2129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 22 22 4 4 5 5 9 9 18 18 30 30 11 11 30 30 13 8 8 8 7 7 12 12 15 15 11 11 15 15 11 11 12 12 6 6 10 10 10 10 17 17 10 10 16 16 7 7 23 23 31 31 7 7 18 18 31 31 11 11 32 32 10 10 33 33 12 12 34 34 12 12 35 35 15 15 37 37 1 1 26 26 1 1 25 25 3 3 3 13 13 13 8 8 28 28 8 8 27 27 22 22 39 39 22 22 40 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 9 9 9 9 9 9 22 22 22 22 22 22 11 11 11 11 18 18 18 18 8 13 13 13 24 24 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 29 29 29 29 29 29 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 46 47 46 47 46 47 25 26 25 26 25 26 10 14 10 14 2 13 2 13 24 18 23 31 27 28 6 14 6 14 16 17 16 17 20 33 20 33 19 32 19 32 19 34 19 34 21 35 21 35 2 6 2 6 2 6 3 29 3 29 3 29 16 36 16 36 21 37 21 37 14 36 14 36 20 38 20 38 17 38 17 38 27 39 27 39 28 40 28 40 43 44 45 43 44 45 25 41 25 41 26 42 26 42 24 41 24 41 24 42 24 5.3767 129.0205 -128.7982 -5.1544 118.1935 -118.1627 -156.1166 23.1362 -20.8415 158.4113 91.605 -89.1422 173.5104 -6.9404 -4.5646 174.9846 0.8047 179.8281 178.9857 -1.9909 176.1046 146.8872 -92.8306 26.6269 160.4694 -21.9845 178.3811 -1.1739 -2.1184 178.3266 0.654 -179.6711 -178.8742 0.8007 179.9162 -1.1992 -0.5835 178.3011 -178.7202 1.3885 0.8156 -179.0758 0.2236 -179.9881 -179.4457 0.3426 -0.4205 179.8109 179.2509 -0.5177 -167.8787 13.0286 71.2415 -107.8513 -45.1029 135.8043 -10.2564 168.5665 110.2113 -70.9658 -132.81 46.0128 0.0949 179.8291 179.9849 -0.2808 -0.0329 179.5387 -178.9545 0.6171 -0.6152 179.6546 179.6003 -0.1299 -0.2033 -179.8509 179.5607 -0.0868 0.4367 -179.9132 -179.1357 0.5144 179.639 0.5957 0.4377 -178.6055 -178.9685 0.2762 0.2342 179.4789 104.149 -138.4855 -15.1882 -74.6309 42.7347 166.0319 179.1544 -1.3495 1.5395 -178.9645 -178.2624 0.0706 -0.846 177.487 -1.3038 179.2129 177.7258 -1.7574 -0.033 -178.3342 -179.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.3033999999997 AuxInfo=1/0/N:29,21,20,19,17,16,15,14,27,28,25,26,23,12,24,22,10,11,13,18,9,6,8,7,3,2,4,5,1/E:(9,10)(11,12)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.2,24.2,25.1,26.1,27.1,28.1/rA:47SO1O1O1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s7;s1;;s6s10;s10;s7;s11;s10;s12;s12;s2s6s13;s14s16;s15;s17s20;s1;s3s13;s8;s22;s22;s24s25;s24s26;s23;s6;s13;s14;s15;s16;s17;s19;s20;s21;s25;s26;s27;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.137136 0.000000 8.274100 4.263949 0.000000 1.448049 10.713986 8.468734 0.000000 1.448338 10.508744 9.183163 2.525193 0.000000 8.913880 2.314334 3.766521 9.268965 9.322826 0.000000 6.726244 3.540289 2.757825 7.248505 7.294370 2.791013 0.000000 5.942792 4.511524 3.189220 6.581909 6.575988 4.029389 1.242458 0.000000 1.719321 10.934909 8.841181 2.530946 2.531791 9.969826 7.510785 6.524876 0.000000 9.851810 4.359378 5.777769 10.009458 10.116554 2.462343 4.897767 6.087093 11.180082 0.000000 9.927118 2.931684 5.060616 10.237457 10.224307 1.435888 4.176992 5.404625 11.103478 1.448817 0.000000 11.039379 5.318199 7.111431 11.167907 11.214104 3.752925 6.287559 7.475959 12.432524 1.419344 2.458689 0.000000 8.151833 2.383492 2.409606 8.683575 8.725449 2.495981 1.483506 2.311391 8.825910 4.934817 3.873400 6.248543 0.000000 11.111403 2.807338 5.902707 11.504510 11.347223 2.463696 5.121109 6.316533 12.237744 2.459240 1.380125 2.821630 4.515784 0.000000 8.829149 5.138141 5.536679 8.847756 9.158591 2.893002 4.648695 5.728210 10.221781 1.430401 2.534547 2.450809 5.054426 3.783757 0.000000 12.141720 5.223713 7.733784 12.371032 12.272945 4.251819 6.953617 8.163050 13.477398 2.469105 2.816388 1.431268 6.657423 2.428729 3.765864 0.000000 11.274104 6.687789 8.039680 11.264811 11.413901 4.923139 7.236187 8.371172 12.769085 2.460857 3.773024 1.432318 7.388575 4.253947 2.805777 2.488252 0.000000 9.098461 1.217421 3.405810 9.598780 9.533120 1.391266 2.479274 3.584213 9.956292 3.782981 2.515850 4.968423 1.545902 2.982054 4.275508 5.206037 6.227803 0.000000 12.165940 4.163624 7.216411 12.512328 12.324808 3.759465 6.464848 7.665159 13.382759 2.832879 2.426959 2.430155 5.931474 1.421125 4.262506 1.370909 3.738392 4.401875 0.000000 9.136317 6.497324 6.662418 8.994059 9.417347 4.265592 5.842283 6.833054 10.638612 2.439375 3.781872 2.817585 6.374028 4.898407 1.372705 4.248849 2.423456 5.647785 5.079700 0.000000 10.413075 7.178337 7.851286 10.275070 10.594822 5.124269 7.053491 8.100399 11.954872 2.827096 4.275031 2.436699 7.441822 5.091356 2.426054 3.742220 1.371813 6.505070 4.866580 1.424327 0.000000 1.727034 8.446565 6.648701 2.595113 2.593784 7.312519 5.016563 4.216884 2.713747 8.470593 8.405357 9.730870 6.429838 9.561136 7.548234 10.766928 10.119576 7.414511 10.685117 8.050153 9.374205 0.000000 8.754802 3.201196 1.202385 9.112371 9.530024 3.259613 2.515910 3.106432 9.321599 5.535070 4.561704 6.830940 1.554435 5.199684 5.570961 7.264801 7.918620 2.523478 6.569839 6.827753 7.918391 7.061676 0.000000 4.505688 5.773164 4.208397 5.169733 5.166887 4.920926 2.322194 1.445107 5.192402 6.603561 6.190763 7.971652 3.670024 7.239637 5.983212 8.822572 8.675459 4.771977 8.502922 6.881716 8.209798 2.778656 4.394099 0.000000 2.709469 7.724883 6.608700 3.845586 2.940768 6.817118 4.530441 3.724214 3.522456 8.088059 7.885733 9.326275 5.892993 8.925953 7.351391 10.237824 9.835843 6.799789 10.055461 7.986408 9.245018 1.399169 6.782676 2.410649 0.000000 2.710275 7.999312 5.613652 2.954015 3.852905 6.767433 4.464887 3.726913 3.496296 7.994261 7.929278 9.310772 5.834137 9.141594 7.015849 10.385070 9.712493 6.898781 10.304059 7.548548 8.937946 1.399266 6.202731 2.411236 2.428008 0.000000 4.010091 6.371690 5.519898 4.989960 4.322914 5.640810 3.261421 2.455444 4.721752 7.163933 6.780951 8.448110 4.557614 7.752343 6.592708 9.257366 9.118817 5.485901 8.949288 7.421927 8.674321 2.424234 5.543903 1.405284 1.395626 2.811127 0.000000 4.010087 6.704410 4.264864 4.332730 4.993749 5.579067 3.168143 2.459318 4.702205 7.055427 6.830885 8.429397 4.480200 8.001048 6.211002 9.420222 8.982755 5.608683 9.229292 6.942132 8.341354 2.423526 4.809430 1.405413 2.810021 1.395400 2.451339 0.000000 10.157303 3.213737 2.390426 10.553362 10.919493 4.047462 3.846572 4.387007 10.629094 6.267914 5.124551 7.418416 2.550456 5.411455 6.564460 7.601690 8.613283 3.080773 6.723799 7.849888 8.798471 8.456950 1.489982 5.754868 8.109742 7.622392 6.823540 6.230665 0.000000 8.084887 3.207947 3.469232 8.350594 8.555441 1.033344 2.398586 3.602594 9.193112 2.570824 2.101076 3.982975 2.613431 3.355119 2.442499 4.775281 4.927911 2.090805 4.527791 3.765075 4.845797 6.521463 3.276391 4.282455 6.162709 5.911211 5.087371 4.775342 4.362975 0.000000 8.452392 2.492833 3.167339 9.132500 8.963320 3.374051 2.181395 2.557027 8.971064 5.817685 4.639035 7.066809 1.131261 5.048435 6.051615 7.327342 8.272255 2.155573 6.459986 7.383914 8.407120 6.731859 2.179339 3.974907 6.043570 6.275905 4.661234 4.961551 2.696403 3.637540 0.000000 11.363195 2.094389 5.784163 11.849014 11.615570 2.727346 5.072174 6.199708 12.370743 3.463736 2.163328 3.916732 4.214042 1.095590 4.692437 3.404138 5.349010 2.693690 2.169708 5.890680 6.169037 9.751715 4.906164 7.273269 9.039328 9.344301 7.779787 8.134686 4.887890 3.743228 4.538376 0.000000 7.938004 4.860151 4.662634 7.970564 8.366853 2.549746 3.733484 4.754267 9.267505 2.183272 2.773243 3.438956 4.309126 4.144482 1.091893 4.647255 3.897635 3.824819 4.912300 2.136326 3.416956 6.596412 4.799968 4.970534 6.454537 5.990711 5.681436 5.141394 5.945413 1.767753 5.346408 4.878893 0.000000 13.056165 6.229198 8.790210 13.259505 13.137494 5.340066 8.033549 9.237887 14.434406 3.444849 3.904760 2.174905 7.740503 3.422665 4.624000 1.088403 2.699140 6.276989 2.145180 4.866349 4.066119 11.730436 8.330136 9.865384 11.202158 11.375726 10.260074 10.449796 8.616925 5.842997 8.390699 4.306806 5.583193 0.000000 12.268024 7.480605 9.056238 12.252236 12.353394 5.880114 8.275900 9.419963 13.787455 3.438510 4.630949 2.174079 8.367982 4.869207 3.895228 2.695726 1.089509 7.134086 4.061271 3.420079 2.145292 11.150081 8.897097 9.736977 10.843130 10.776251 10.138254 10.064430 9.507166 5.966492 9.214747 5.940691 4.987105 2.447633 0.000000 13.099270 4.552899 7.952835 13.500691 13.227445 4.622639 7.255950 8.429120 14.275624 3.923260 3.398856 3.428567 6.582653 2.161662 5.353099 2.146371 4.631491 5.037585 1.090686 6.148045 5.843879 11.595868 7.207467 9.343463 10.899768 11.243414 9.752533 10.137783 7.170795 5.475678 6.977956 2.459498 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7.962575 7.925104 6.617314 6.581331 1.107875 5.245594 2.674193 5.815485 7.053527 9.917833 10.874709 8.288903 9.468856 11.152965 8.714693 8.656215 6.347267 6.281409 0.000000 10.840720 2.345872 3.247099 11.289286 11.620459 4.030855 4.163896 4.896205 11.311155 6.327918 4.988581 7.417458 2.737085 4.996294 6.867568 7.392412 8.732201 2.780475 6.316333 8.247643 9.097726 8.973421 2.165823 6.258489 8.606912 8.221751 7.271609 6.819889 1.104688 4.522181 2.806276 4.217220 6.388975 8.392135 9.577135 6.628090 8.801111 10.167782 9.456271 8.839818 7.139078 6.313690 1.777448 0.000000 10.824899 3.981720 2.610345 11.289272 11.739868 5.072639 4.657606 5.254997 11.007391 7.295858 6.115947 8.437418 3.533170 6.304722 7.632266 8.546951 9.649779 4.042186 7.591012 8.937100 9.875238 9.019592 2.154834 6.469947 8.754304 8.220036 7.505055 6.887195 1.100883 5.303349 3.783983 5.662302 7.050157 9.543322 10.528304 7.961144 9.364313 10.895022 9.625583 8.763109 7.464648 6.331939 1.796269 1.819988 0.000000 2.374393 11.648296 8.902060 2.693370 3.496933 9.929785 8.021288 7.376925 1.033341 10.334645 10.790202 11.439714 9.405268 12.179116 8.995105 12.775238 11.316074 10.410353 13.098210 8.882082 10.133256 3.568608 9.662695 6.013808 4.550824 4.024499 5.700700 5.296945 11.066369 8.903251 9.822321 12.624391 8.150141 13.618436 12.278126 14.162692 7.954966 10.254877 4.691077 3.742475 6.578691 5.944309 11.172120 11.790362 11.416382 0.000000 2.374545 11.878242 9.296785 3.497030 2.695803 10.357954 8.228742 7.355378 1.033329 10.990964 11.321661 12.169449 9.565037 12.687311 9.699469 13.464453 12.147634 10.686949 13.688390 9.712164 11.015266 3.568474 9.919022 6.016095 4.052791 4.527202 5.315653 5.688643 11.245500 9.360895 9.792332 13.047771 8.781244 14.352705 13.141812 14.731927 8.832137 11.206020 3.807310 4.638897 5.985142 6.547735 11.186323 11.979926 11.683781 1.728646 0.000000 0.1980431 0.0765312 0.0584725 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= 300 300 301 301 301 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23005 NPrTT= 118032 LenC2= 17725 LenP2D= 53153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.02D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 310 310 310 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1688.08694827665 -1687.48744253305 0.599505743599 -1687.33199089756 0.155451635484 -1687.27640623124 0.055584666322 -1688.49904275890 -1.222636527661 -1688.78973681316 -0.290694054255 -1688.86221126559 -0.072474452430 -1688.88018894133 -0.017977675743 -1688.88356459232 -0.003375650984 -1688.88431747450 -0.000752882184 -1688.88441846242 -0.000100987923 -1688.88444128426 -0.000022821840 -1688.88444987101 -0.000008586750 -1688.88437055392 0.000079317094 -1688.88438075148 -0.000010197566 -1688.88437526905 0.000005482433 -1688.88438535052 -0.000010081465 -1688.88438566808 -0.000000317566 -1688.88438567972 -0.000000011634 -1688.88438568010 -0.000000000382 -1688.88438568016 -0.000000000056 -1688.88438568008 0.000000000072 -1688.88438568 22 1.684122156257e+03 -9.319610798155e+03 3.264879292303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19537171e-01 1.27442697e+00 -1.87134271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018225660 0.111047507 -0.024141197 -0.045731906 0.037482213 -0.040250362 0.042455331 -0.016967705 0.064102597 0.017786210 -0.056100206 0.174557390 -0.012535910 -0.118408544 -0.140046915 0.001228491 -0.005565969 0.001823693 -0.047526969 -0.018734242 0.022535796 0.045825067 0.015123330 -0.018145343 0.038769634 0.025434647 -0.008727473 0.010904439 0.009578069 -0.002495910 0.022272423 0.000882933 0.008283217 -0.014873580 -0.008370483 0.000388337 0.007093016 -0.001592674 -0.019581063 -0.014889201 0.012504536 -0.012510147 0.002628906 0.016534649 -0.009329702 -0.002284456 -0.014139057 0.008197854 -0.011667523 0.006976906 -0.007996789 0.038432324 -0.034887362 0.036287519 -0.001231740 0.011937890 -0.008186059 0.002005506 -0.013654236 0.009176941 0.010955826 -0.009308906 0.009312903 -0.044758868 0.035746424 -0.002498501 -0.031536113 0.010295770 -0.053213829 -0.012739428 0.009398277 -0.000048247 0.003600427 -0.007776463 -0.014100942 0.007431488 -0.001739827 0.013996907 -0.001268686 0.001763629 -0.002066763 -0.002954465 0.002836663 0.003757697 -0.018129830 0.017198745 0.002207197 -0.000880083 0.008921484 -0.008776684 -0.001149844 -0.007239461 0.010932720 0.002217660 -0.003829565 0.003271667 0.004225284 -0.002461803 0.002633039 -0.004363661 -0.002679226 0.000300609 -0.003979229 -0.002043978 -0.000034221 -0.002702294 0.000581033 -0.001245099 0.003784441 -0.000646792 0.001548704 -0.001065316 -0.003460506 0.001793290 0.000214159 -0.000610744 0.002001989 -0.000147656 -0.001295398 -0.001375597 -0.001449402 0.001257553 -0.002306204 -0.000986728 0.001602711 0.000764445 0.004256196 0.000221269 -0.002741606 0.003002153 -0.002569305 -0.001972987 0.002843588 -0.001489605 0.002487776 -0.004466961 0.001508085 0.013016104 -0.006838379 -0.003262265 -0.011586748 0.174557390 0.028887246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1688.97819562558 -1688.97826536546 -0.000069739877 -1688.97826465585 0.000000709611 -1688.97826578055 -0.000001124699 -1688.97826623847 -0.000000457919 -1688.97826627932 -0.000000040850 -1688.97826628628 -0.000000006957 -1688.97826628752 -0.000000001243 -1688.97826628762 -0.000000000104 -1688.97826628764 -0.000000000020 -1688.97826629 10 1.681865917797e+03 -9.312972318508e+03 3.263203796683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74105 1.22736 0.97783 1.00509 1.14744 0.58223 1.79693 1.79692 1.79676 0.20959 0.20915 0.20801 0.69516 0.69804 0.70828 0.46282 0.48562 0.29925 1.13252 0.85918 0.97285 0.86315 1.15090 1.16745 1.05971 0.30330 0.36091 0.37579 1.13257 0.85911 0.98207 0.85603 1.00312 1.30657 1.05134 0.29990 0.42811 0.26087 1.13287 0.85889 0.98059 1.01448 1.18273 1.06226 1.01464 0.47373 0.40961 0.40414 1.13287 0.85889 0.98081 1.01421 1.18160 1.20032 0.87760 0.48383 0.48865 0.31494 1.15912 0.83108 0.82360 0.75386 1.01748 1.00535 1.10441 0.20649 0.15796 0.39890 1.15995 0.83010 0.89772 0.86282 0.88559 1.00811 0.94260 0.03918 0.27428 0.21480 1.16001 0.82992 0.90894 0.86781 0.87767 0.99823 0.95148 0.02202 0.25178 0.21759 1.15963 0.83079 0.85599 0.86197 0.92049 1.11970 0.94205 0.26495 0.54646 0.21620 1.17431 0.81377 0.74672 0.50752 0.91901 0.88898 0.80705 -0.14086 -0.04424 0.18644 1.17435 0.81396 0.76138 0.32180 0.87068 0.88137 0.82731 -0.07261 -0.10934 0.17656 1.17436 0.81383 0.75624 0.44462 0.91663 0.90176 0.78748 -0.25529 -0.12880 0.15573 1.17431 0.81387 0.73217 0.67649 0.84558 0.83842 0.94174 0.03973 0.05876 0.21208 1.17434 0.81407 0.75059 0.56488 0.89716 0.94338 0.78853 0.03674 0.17995 0.22780 1.17435 0.81398 0.74929 0.54440 0.91771 0.91062 0.79251 0.08859 0.09845 0.24439 1.17437 0.81403 0.75175 0.55710 0.91918 0.91220 0.78610 0.11755 0.18926 0.24191 1.17439 0.81400 0.75353 0.55733 0.94164 0.89591 0.77349 0.18269 0.10213 0.22952 1.17450 0.81409 0.78356 0.27444 0.88765 0.83404 0.76946 0.04111 0.12736 0.14882 1.17440 0.81410 0.75326 0.54336 0.93573 0.90176 0.77150 0.12038 0.01011 0.21155 1.17441 0.81410 0.75348 0.54375 0.93454 0.89871 0.77116 0.12389 0.04603 0.21449 1.17441 0.81415 0.75466 0.53047 0.91359 0.91762 0.77615 -0.02914 0.16003 0.23123 1.17448 0.81388 0.75563 0.58498 0.82352 0.80948 0.92714 0.02943 0.10237 0.02255 1.17474 0.81384 0.80153 0.33740 0.73845 0.88637 0.79406 0.11648 0.05240 0.06651 1.17442 0.81401 0.77392 0.35853 0.85494 0.80697 0.91187 0.03785 0.11699 -0.03503 1.17438 0.81407 0.75578 0.54362 0.88363 0.83108 0.90195 0.16683 0.05345 0.08620 1.17438 0.81404 0.75530 0.55151 0.84692 0.85128 0.91724 0.02644 0.12941 0.14891 1.17441 0.81403 0.75840 0.56158 0.84394 0.84624 0.91344 0.09289 0.14799 0.17088 1.17439 0.81405 0.75725 0.54625 0.87473 0.82358 0.91118 0.14933 0.09112 0.11727 1.17417 0.81430 0.72671 0.72012 0.93423 0.87109 0.94330 0.20666 0.14473 0.22923 0.47857 0.14432 0.50191 0.21448 0.50679 0.19201 0.52058 0.27128 0.51540 0.24419 0.51560 0.24351 0.51555 0.25425 0.51556 0.25122 0.51552 0.25124 0.50580 0.20371 0.50592 0.20736 0.50922 0.22155 0.50749 0.21536 0.50032 0.25773 0.49739 0.20571 0.50446 0.24202 0.48488 0.17515 0.48489 0.17521 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.952478 -0.245760 -0.179696 -0.533937 -0.533716 -0.458262 -0.115148 -0.085461 -0.718223 0.141291 0.354539 0.433455 -0.333137 -0.377427 -0.334278 -0.463436 -0.424623 0.144984 -0.236150 -0.274552 -0.243160 -0.043467 0.218221 0.185514 -0.210987 -0.215431 -0.323792 -0.259155 -0.764533 0.377104 0.283612 0.301194 0.208137 0.240405 0.240885 0.230200 0.233223 0.233243 0.290492 0.286722 0.269238 0.277152 0.241944 0.296906 0.253521 0.339976 0.339895 0.00000 3.08025249e-01 5.85963232e-01 1.01919623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7829 1.4894 0.2591 1.7024 -156.0517 -184.8398 -179.7892 17.6191 0.2696 -15.8641 17.5086 -11.2796 -6.2290 17.6191 0.2696 -15.8641 30.6605 226.0117 100.9878 -155.2565 30.7230 124.5958 -0.8798 50.4725 58.7688 -43.9377 -12829.6229 -6199.3017 -1254.1783 1328.6168 1135.4513 1615.6166 179.0231 852.3523 366.7783 -4096.5149 -2936.9982 -1351.1340 -212.1244 264.3161 481.7877 0 -1688.9782663 6.727E-9 2.604E-5 13.0171844,-8.3860836,-4.6311007,13.0993617,0.2004716,-11.7945651 C01 [X(C20H18N4O4S1)] 0.3080252 0.5859632 0.1019196 @ 0.000001896 -0.000037255 -0.000023217 -0.000032756 0.000001510 -0.000024805 -0.000030865 0.000000871 -0.000023873 0.000041827 0.000055869 -0.000076810 -0.000036164 0.000025103 0.000097242 -0.000028426 -0.000001765 -0.000002568 -0.000102887 -0.000019991 0.000063047 0.000069946 0.000025825 -0.000069976 0.000037393 -0.000073700 0.000002912 0.000007348 0.000005190 -0.000004710 0.000014911 0.000005430 -0.000009565 -0.000017216 -0.000012344 0.000006715 -0.000021125 -0.000040103 0.000010870 -0.000023881 -0.000011104 0.000010964 -0.000003599 -0.000007192 0.000003988 0.000008885 -0.000007445 -0.000000993 0.000001883 0.000004371 -0.000002662 0.000076768 -0.000012020 0.000064116 0.000016350 0.000012180 -0.000002402 -0.000006141 -0.000010918 0.000004667 0.000013461 0.000004226 -0.000007164 0.000000797 -0.000009912 0.000037088 0.000033240 0.000020414 0.000003352 0.000029680 0.000009949 -0.000012696 -0.000017545 0.000025157 -0.000000845 0.000040521 -0.000027403 -0.000006154 0.000028804 -0.000022465 0.000000464 -0.000044541 0.000024693 -0.000015997 -0.000026878 0.000011729 0.000027992 0.000007996 0.000011391 -0.000009423 0.000005656 0.000006886 0.000003000 0.000004144 0.000000619 -0.000003953 -0.000002794 0.000000063 -0.000003376 0.000000103 0.000001911 0.000001269 0.000004853 -0.000002965 -0.000001393 -0.000000728 -0.000006892 0.000003118 0.000001820 0.000003672 -0.000004594 -0.000002592 0.000000887 -0.000000598 -0.000002657 0.000002210 -0.000005266 -0.000002002 0.000000170 0.000001916 -0.000010261 0.000001868 -0.000000503 0.000013108 -0.000008367 0.000002176 -0.000001018 -0.000005307 -0.000004010 0.000010594 0.000004518 -0.000001779 0.000007597 -0.000007820 0.000002042 -0.000020265 0.000033749 -0.000034905 -0.000045240 0.000024504 0.000007296 392.3033999999997 AuxInfo=1/0/N:29,21,20,19,17,16,15,14,27,28,25,26,23,12,24,22,10,11,13,18,9,6,8,7,3,2,4,5,1/E:(9,10)(11,12)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.2,24.2,25.1,26.1,27.1,28.1/rA:47SO1O1O1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s7;s1;;s6s10;s10;s7;s11;s10;s12;s12;s2s6s13;s14s16;s15;s17s20;s1;s3s13;s8;s22;s22;s24s25;s24s26;s23;s6;s13;s14;s15;s16;s17;s19;s20;s21;s25;s26;s27;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000281375 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H18N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.3033999999997 0 1 AuxInfo=1/0/N:29,21,20,19,17,16,15,14,27,28,25,26,23,12,24,22,10,11,13,18,9,6,8,7,3,2,4,5,1/E:(9,10)(11,12)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.2,24.2,25.1,26.1,27.1,28.1/rA:47SO1O1O1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s7;s1;;s6s10;s10;s7;s11;s10;s12;s12;s2s6s13;s14s16;s15;s17s20;s1;s3s13;s8;s22;s22;s24s25;s24s26;s23;s6;s13;s14;s15;s16;s17;s19;s20;s21;s25;s26;s27;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6604.inp" -scrdir="/scratch/" chk=000281375-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281375 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000042 0.095270 0.025257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995630e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2678.9243206104 334 780 334 107 107 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 47 47 47 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 0 392.3033999999997 AuxInfo=1/0/N:29,21,20,19,17,16,15,14,27,28,25,26,23,12,24,22,10,11,13,18,9,6,8,7,3,2,4,5,1/E:(9,10)(11,12)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.2,24.2,25.1,26.1,27.1,28.1/rA:47SO1O1O1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s7;s1;;s6s10;s10;s7;s11;s10;s12;s12;s2s6s13;s14s16;s15;s17s20;s1;s3s13;s8;s22;s22;s24s25;s24s26;s23;s6;s13;s14;s15;s16;s17;s19;s20;s21;s25;s26;s27;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.342242 0.000000 8.349008 4.196369 0.000000 1.628506 10.623310 8.726944 0.000000 1.628167 11.041741 9.390638 2.873979 0.000000 8.597773 2.367296 3.960209 8.634288 9.436214 0.000000 6.790206 3.658842 2.761404 7.207857 7.590156 2.600349 0.000000 6.089129 4.637538 3.366976 6.771907 6.736574 3.818589 1.294330 0.000000 1.836463 11.172114 8.548910 2.780836 2.782447 9.562387 7.519590 6.752364 0.000000 8.935617 4.458168 6.006481 8.554376 9.822137 2.455614 4.565764 5.665692 10.127607 0.000000 9.408091 3.036972 5.201563 9.247924 10.252016 1.420040 3.966278 5.154842 10.493006 1.451095 0.000000 10.038195 5.458827 7.326531 9.504476 10.908635 3.772632 6.011238 7.106719 11.294104 1.449743 2.488472 0.000000 8.229829 2.460076 2.468086 8.684029 8.973162 2.443508 1.477739 2.319802 8.887951 4.845244 3.833940 6.209015 0.000000 10.791328 2.946799 5.952317 10.648574 11.595306 2.468201 5.046428 6.231981 11.869480 2.480490 1.404410 2.850944 4.560927 0.000000 7.602449 5.218951 5.890807 7.142908 8.540044 2.905250 4.209164 5.143221 8.823832 1.435939 2.544984 2.476047 4.916493 3.814504 0.000000 11.363681 5.381530 7.861181 10.895780 12.198878 4.268002 6.766405 7.918415 12.598679 2.495288 2.848394 1.433586 6.666565 2.454250 3.790812 0.000000 9.942254 6.821798 8.303428 9.204852 10.824673 4.943286 6.896918 7.900391 11.261306 2.487984 3.800375 1.434378 7.318550 4.285301 2.828696 2.495032 0.000000 9.120184 1.267117 3.449822 9.370653 9.877921 1.378211 2.481887 3.580316 9.956129 3.781582 2.526954 5.006342 1.559547 3.035701 4.263002 5.261935 6.256142 0.000000 11.688422 4.310853 7.266536 11.394277 12.496186 3.765501 6.361452 7.541253 12.847219 2.858768 2.452314 2.452707 5.973030 1.425312 4.293462 1.394739 3.766505 4.458183 0.000000 7.519247 6.605527 7.064599 6.791531 8.472938 4.302550 5.399415 6.198780 8.823276 2.468963 3.816199 2.846543 6.248386 4.948754 1.397647 4.280051 2.442365 5.659761 5.126456 0.000000 8.790788 7.310280 8.199288 7.946282 9.703253 5.160654 6.653441 7.525304 10.127684 2.865848 4.316015 2.465174 7.343892 5.144458 2.453350 3.774230 1.395200 6.532407 4.917709 1.428951 0.000000 1.886481 8.514704 6.598336 2.835660 2.837871 6.892492 4.935969 4.202987 2.913766 7.547821 7.827080 8.779498 6.359148 9.183799 6.325207 10.021580 8.911890 7.306280 10.189081 6.544048 7.921314 0.000000 8.847209 3.128460 1.251635 9.295303 9.738048 3.433209 2.506204 3.195979 9.218548 5.750211 4.721537 7.061760 1.576435 5.312873 5.843497 7.450134 8.175932 2.557214 6.696835 7.139095 8.217022 7.010909 0.000000 4.652404 5.888037 4.261720 5.360369 5.368161 4.628255 2.302450 1.439659 5.386603 5.991796 5.817693 7.396853 3.640501 7.053348 5.141910 8.406396 7.952182 4.733920 8.252412 5.930070 7.333722 2.766064 4.403997 0.000000 2.831402 8.211872 6.548895 4.081928 3.091578 6.897265 4.729708 3.724167 3.690116 7.871504 7.947233 9.166682 6.022533 9.227100 6.797957 10.305787 9.457960 7.090019 10.323339 7.213505 8.596783 1.403838 6.772599 2.448370 0.000000 2.830881 7.738997 5.692761 3.094509 4.091855 5.946145 4.195419 3.788612 3.663438 6.503395 6.830713 7.735465 5.655603 8.211379 5.261515 8.991422 7.876654 6.487086 9.188003 5.505412 6.904505 1.406589 6.211294 2.445023 2.483409 0.000000 4.141530 6.934562 5.457120 5.207651 4.483211 5.848859 3.544549 2.416264 4.893283 7.153909 7.009507 8.520569 4.724624 8.213801 6.264535 9.540404 9.010132 5.865950 9.399049 6.934425 8.325046 2.405532 5.527968 1.417934 1.410008 2.846150 0.000000 4.141211 6.371566 4.410573 4.477225 5.218396 4.694722 2.801685 2.521946 4.878394 5.615843 5.715716 6.958837 4.254641 7.056174 4.554109 8.103825 7.333281 5.126078 8.137315 5.135680 6.563448 2.409801 4.836611 1.422763 2.853706 1.406791 2.471854 0.000000 10.270132 3.146229 2.448086 10.781917 11.090175 4.346647 3.865065 4.446074 10.592044 6.700922 5.477713 7.896743 2.599647 5.717655 7.032516 8.038081 9.131463 3.183914 7.073773 8.377677 9.347058 8.420021 1.513465 5.759367 8.061993 7.690717 6.754180 6.317074 0.000000 7.598097 3.203179 3.682683 7.625826 8.490806 1.031592 1.971798 3.166534 8.550196 2.618879 2.119861 4.058519 2.409413 3.384476 2.514225 4.837457 5.009015 2.007449 4.569420 3.860986 4.941818 5.909236 3.407170 3.761692 6.002894 4.923968 5.037139 3.692307 4.601228 0.000000 8.544981 2.680188 3.211790 9.164282 9.114548 3.250067 2.157951 2.472414 9.208836 5.634284 4.566422 6.963274 1.108093 5.148442 5.740944 7.340669 8.100179 2.176636 6.560158 7.063950 8.151694 6.661370 2.178138 3.901307 6.093907 6.169037 4.711969 4.813088 2.721061 3.306068 0.000000 11.260144 2.215631 5.726633 11.249666 12.028544 2.699900 5.070074 6.220353 12.261220 3.465804 2.159849 3.942343 4.281181 1.091411 4.699657 3.440896 5.376695 2.731744 2.191702 5.922541 6.211134 9.563054 4.927405 7.223172 9.480804 8.641074 8.355827 7.392252 5.066681 3.721919 4.733481 0.000000 6.758840 4.953857 5.111070 6.457602 7.712948 2.608641 3.259698 4.114438 7.918541 2.211486 2.819379 3.483331 4.172761 4.212946 1.096462 4.698192 3.924178 3.835996 4.974807 2.139866 3.431336 5.359130 5.119685 4.055364 5.787050 4.294147 5.212573 3.485814 6.418785 1.877735 4.995287 4.920938 0.000000 12.208521 6.394890 8.914096 11.651731 13.035760 5.363772 7.852643 8.995711 13.479790 3.482201 3.944260 2.185711 7.759664 3.451462 4.659675 1.095881 2.714609 6.341436 2.170410 4.905218 4.105590 10.945256 8.520253 9.441756 11.273214 9.913974 10.557232 9.092056 9.068942 5.915218 8.422168 4.351707 5.640251 0.000000 10.915721 7.630223 9.299692 10.109792 11.777482 5.906583 7.962796 8.979325 12.255637 3.473872 4.667088 2.180905 8.318157 4.905944 3.925111 2.705595 1.096455 7.176000 4.094794 3.442166 2.167180 9.952616 9.152063 9.044434 10.514041 8.928230 10.086724 8.420743 10.037138 6.052777 9.082533 5.979950 5.020594 2.462130 0.000000 12.750798 4.716765 7.958506 12.482496 13.535354 4.640007 7.221115 8.395539 13.898475 3.953742 3.433571 3.448918 6.669637 2.175319 5.388533 2.164420 4.656194 5.117270 1.095117 6.196240 5.893454 11.222813 7.312669 9.197131 11.304874 10.235944 10.329502 9.148699 7.488794 5.521044 7.173334 2.506594 6.053838 2.507697 4.799612 0.000000 6.622519 7.302841 7.274112 5.783448 7.611065 4.951874 5.553977 6.176535 7.943662 3.459064 4.704401 3.941843 6.604637 5.927220 2.162861 5.375294 3.431024 6.252166 6.197484 1.095364 2.189163 5.830267 7.471495 5.657643 6.637902 4.828514 6.557459 4.718673 8.811653 4.320885 7.404184 6.851973 2.452427 5.982204 4.343894 7.274591 0.000000 8.966327 8.401659 9.129929 7.964098 9.866612 6.229659 7.579652 8.378900 10.326092 3.960846 5.411075 3.459470 8.356174 6.212887 3.440022 4.659960 2.167073 7.603371 5.891414 2.189954 1.095063 8.311769 9.215713 8.049564 9.088275 7.340525 8.965821 7.188160 10.385259 5.950790 9.163053 7.287167 4.322037 4.805827 2.505556 6.816503 2.515618 0.000000 2.936942 9.073944 7.516291 4.400021 2.624446 7.860075 5.693739 4.609819 3.726027 8.822949 8.899166 10.090742 6.915293 10.153240 7.755114 11.222690 10.351328 8.000420 11.241167 8.118664 9.470493 2.175075 7.690578 3.452880 1.094183 3.463952 2.194692 3.947236 8.910400 7.000276 6.865607 10.386939 6.773998 12.176031 11.388809 12.209384 7.511167 9.915878 0.000000 2.930454 8.322134 6.176506 2.633749 4.409418 6.364946 4.911487 4.704275 3.667575 6.601037 7.103668 7.724471 6.354845 8.500618 5.275956 9.042565 7.704701 7.055637 9.370121 5.293198 6.628671 2.175205 6.813020 3.451264 3.462160 1.094568 3.940185 2.190914 8.318196 5.334872 6.986942 9.023528 4.432122 9.903951 8.715291 10.440139 4.495973 6.945192 4.346913 0.000000 5.019006 6.883136 5.714399 6.194852 5.100472 6.140644 3.830984 2.586385 5.701528 7.652963 7.348171 9.025002 4.749766 8.444342 6.910385 9.939103 9.620061 5.946379 9.677187 7.683911 9.039653 3.413241 5.598756 2.168321 2.187865 3.939731 1.094104 3.451352 6.648212 5.459440 4.481023 8.469689 5.883823 10.970474 10.686049 10.543648 7.399974 9.732018 2.556580 5.033993 0.000000 5.014419 5.865150 3.807663 5.093491 6.205916 4.063827 2.542868 2.764251 5.667202 4.932892 5.032090 6.270249 3.902613 6.367480 3.933808 7.391433 6.690018 4.607455 7.425174 4.599229 5.996244 3.415896 4.334129 2.178130 3.947277 2.183618 3.453900 1.094171 5.846981 3.055344 4.674751 6.734521 2.900596 8.378563 7.773674 8.435123 4.307477 6.678054 5.041074 2.549735 4.338313 0.000000 10.343305 3.718894 3.059542 11.011706 11.040213 5.047820 4.182963 4.465636 10.617393 7.477686 6.250952 8.715383 2.960477 6.507823 7.743547 8.874891 9.947280 3.797451 7.889642 9.090817 10.118682 8.487969 2.148693 5.816913 7.962576 7.925104 6.617315 6.581331 1.107874 5.245593 2.674193 5.815484 7.053527 9.917832 10.874709 8.288903 9.468856 11.152964 8.714693 8.656215 6.347267 6.281409 0.000000 10.840720 2.345872 3.247099 11.289286 11.620459 4.030855 4.163896 4.896205 11.311155 6.327917 4.988581 7.417458 2.737086 4.996294 6.867567 7.392412 8.732201 2.780476 6.316333 8.247643 9.097726 8.973421 2.165824 6.258490 8.606913 8.221751 7.271610 6.819889 1.104688 4.522182 2.806277 4.217220 6.388976 8.392135 9.577135 6.628090 8.801111 10.167782 9.456271 8.839818 7.139078 6.313690 1.777448 0.000000 10.824900 3.981720 2.610345 11.289272 11.739867 5.072639 4.657607 5.254997 11.007392 7.295858 6.115947 8.437419 3.533170 6.304722 7.632265 8.546951 9.649779 4.042186 7.591012 8.937100 9.875238 9.019592 2.154835 6.469947 8.754304 8.220036 7.505056 6.887195 1.100884 5.303349 3.783983 5.662302 7.050158 9.543322 10.528304 7.961144 9.364313 10.895022 9.625583 8.763110 7.464649 6.331939 1.796269 1.819988 0.000000 2.374393 11.648296 8.902060 2.693371 3.496933 9.929785 8.021289 7.376926 1.033341 10.334646 10.790203 11.439715 9.405269 12.179116 8.995105 12.775238 11.316074 10.410353 13.098211 8.882082 10.133256 3.568608 9.662695 6.013808 4.550825 4.024499 5.700700 5.296945 11.066370 8.903251 9.822321 12.624391 8.150141 13.618437 12.278126 14.162693 7.954967 10.254877 4.691077 3.742475 6.578690 5.944309 11.172121 11.790363 11.416383 0.000000 2.374545 11.878242 9.296785 3.497031 2.695802 10.357954 8.228742 7.355378 1.033329 10.990965 11.321661 12.169449 9.565037 12.687312 9.699468 13.464452 12.147635 10.686949 13.688391 9.712164 11.015266 3.568474 9.919021 6.016095 4.052791 4.527202 5.315653 5.688642 11.245501 9.360895 9.792331 13.047771 8.781244 14.352705 13.141812 14.731928 8.832137 11.206020 3.807310 4.638897 5.985142 6.547735 11.186323 11.979926 11.683781 1.728646 0.000000 C20H18N4O4S 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 0 392.3033999999997 AuxInfo=1/0/N:29,21,20,19,17,16,15,14,27,28,25,26,23,12,24,22,10,11,13,18,9,6,8,7,3,2,4,5,1/E:(9,10)(11,12)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.2,24.2,25.1,26.1,27.1,28.1/rA:47SO1O1O1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s7;s1;;s6s10;s10;s7;s11;s10;s12;s12;s2s6s13;s14s16;s15;s17s20;s1;s3s13;s8;s22;s22;s24s25;s24s26;s23;s6;s13;s14;s15;s16;s17;s19;s20;s21;s25;s26;s27;s28;s29;s29;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1980431 0.0765312 0.0584725 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= 23005 NPrTT= 118032 LenC2= 17725 LenP2D= 53153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.02D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 310 310 310 310 310 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1688.13325681176 -1687.03002582783 1.103230983934 -1688.12771775430 -1.097691926473 -1686.10024203906 2.027475715243 -1688.81216470422 -2.711922665159 -1688.80082100723 0.011343696988 -1688.97056660484 -0.169745597614 -1688.97300960420 -0.002442999362 -1688.97759936845 -0.004589764249 -1688.97803061075 -0.000431242299 -1688.97811085434 -0.000080243592 -1688.97812667833 -0.000015823985 -1688.97818948856 -0.000062810232 -1688.97818839154 0.000001097018 -1688.97818361394 0.000004777601 -1688.97820628699 -0.000022673054 -1688.97820814034 -0.000001853343 -1688.97820831903 -0.000000178692 -1688.97820832186 -0.000000002832 -1688.97820832214 -0.000000000275 -1688.97820832209 0.000000000045 -1688.97820832210 -0.000000000013 -1688.97820832 22 1.681866354616e+03 -9.312973495538e+03 3.263204611990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 402653184 MDV= 402423847 LenX= 402423847 LenY= 402311850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 1.38D+03 1.72D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 4.35D+02 3.36D+00. 141 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 1.28D+00 2.06D-01. 141 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.07D-03 3.54D-03. 121 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 3.26D-07 6.11D-05. 24 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 3.25D-11 4.58D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 6.31D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 712 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.388 -25.778 348.627 6.839 -26.386 177.829 852.139 -74.674 703.331 8.786 -105.561 394.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9580S 2018-03-23T17:37:18.000+01:00 -88.32518 -18.78288 -18.78278 -18.78264 -18.76308 -14.08460 -14.08272 -14.05534 -14.04549 -10.03013 -10.02095 -9.98383 -9.97901 -9.97144 -9.96441 -9.95771 -9.95724 -9.95325 -9.95219 -9.93209 -9.92659 -9.92060 -9.91761 -9.91545 -9.91507 -9.91318 -9.91068 -9.90997 -9.90838 -7.91594 -5.93557 -5.93456 -5.93296 -0.99667 -0.99343 -0.97669 -0.97327 -0.90066 -0.88393 -0.83568 -0.83247 -0.80238 -0.78135 -0.75345 -0.73248 -0.72647 -0.71028 -0.69296 -0.68203 -0.66856 -0.65387 -0.61449 -0.59984 -0.59225 -0.57427 -0.56624 -0.55552 -0.52587 -0.52086 -0.50928 -0.49779 -0.49312 -0.48712 -0.46980 -0.46539 -0.46321 -0.45387 -0.44754 -0.44281 -0.43508 -0.42947 -0.42380 -0.40890 -0.40831 -0.40421 -0.39780 -0.39411 -0.39232 -0.39020 -0.38690 -0.38132 -0.37111 -0.36498 -0.36094 -0.35825 -0.35340 -0.34995 -0.34128 -0.34027 -0.32999 -0.30976 -0.30677 -0.30577 -0.28818 -0.28581 -0.27731 -0.27413 -0.26784 -0.25920 -0.25720 -0.24693 -0.24335 -0.23422 -0.23110 -0.22665 -0.21830 -0.19364 -0.14784 -0.09941 -0.09366 -0.08311 -0.07909 -0.07689 -0.05000 -0.04601 -0.02832 -0.02117 -0.00471 -0.00016 0.04328 0.04385 0.04995 0.06395 0.07043 0.08338 0.09353 0.10105 0.10652 0.11084 0.11148 0.11551 0.12095 0.12313 0.12651 0.12815 0.13139 0.13472 0.14098 0.14355 0.14873 0.15851 0.16439 0.16794 0.17880 0.18078 0.18417 0.19207 0.19720 0.20455 0.21339 0.21794 0.22100 0.23179 0.23392 0.24133 0.24485 0.24889 0.25214 0.25831 0.26509 0.27066 0.27285 0.28128 0.28362 0.28743 0.28938 0.29648 0.30155 0.30290 0.30956 0.31705 0.31966 0.32342 0.32804 0.33169 0.33663 0.34134 0.34572 0.34676 0.35504 0.35885 0.36095 0.36867 0.36962 0.37131 0.37488 0.37836 0.37995 0.38613 0.38792 0.38970 0.39219 0.39383 0.39986 0.40624 0.40730 0.41377 0.41464 0.41903 0.42298 0.42559 0.42859 0.43829 0.44773 0.46094 0.46648 0.47697 0.48133 0.48520 0.48791 0.49094 0.50094 0.51263 0.52146 0.52728 0.53992 0.54674 0.55408 0.56197 0.56738 0.57181 0.57708 0.57973 0.58998 0.60398 0.60830 0.61093 0.61218 0.61858 0.62947 0.63460 0.63939 0.65202 0.67633 0.68057 0.68419 0.69683 0.70343 0.71054 0.72405 0.72944 0.75234 0.76993 0.77241 0.77678 0.78337 0.79688 0.80711 0.81486 0.82264 0.83206 0.84644 0.86412 0.86993 0.88189 0.89130 0.90337 0.91778 0.92141 0.92380 0.93201 0.94788 0.95526 0.96799 0.97227 0.98630 0.98793 0.99645 1.00749 1.01738 1.02712 1.03448 1.05104 1.07223 1.07718 1.09776 1.11295 1.11783 1.12837 1.15898 1.17239 1.17901 1.19115 1.19811 1.20843 1.21575 1.26833 1.28014 1.32940 1.33683 1.37072 1.38467 1.40778 1.42213 1.44745 1.46796 1.47309 1.49423 1.51803 1.63688 1.70691 5.01957 5.03794 5.08079 7.33289 22.23521 22.26565 22.36027 22.47268 22.49350 22.50460 22.53102 22.56662 22.56899 22.58936 22.59012 22.61237 22.62445 22.65459 22.66777 22.68423 22.71204 22.73489 22.76070 22.78380 31.36464 31.38996 31.50291 31.54147 41.41496 41.42380 41.50188 41.54255 191.57230 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 S O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.952352 -0.245820 -0.179717 -0.533969 -0.533676 -0.458532 -0.115121 -0.085518 -0.718159 0.141243 0.354967 0.433330 -0.333261 -0.377691 -0.334178 -0.463371 -0.424565 0.145266 -0.236175 -0.274546 -0.243197 -0.043405 0.218306 0.185532 -0.211026 -0.215462 -0.323767 -0.259014 -0.764583 0.377154 0.283657 0.301205 0.208087 0.240379 0.240866 0.230197 0.233199 0.233240 0.290512 0.286692 0.269229 0.277072 0.241950 0.296943 0.253522 0.339967 0.339886 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 26 27 28 29 S O O O O N N N N C C C C C C C C C C C C C C C C C C C C 0.952352 -0.245820 -0.179717 -0.533969 -0.533676 -0.081378 -0.115121 -0.085518 -0.038307 0.141243 0.354967 0.433330 -0.049604 -0.076486 -0.126091 -0.222993 -0.183699 0.145266 -0.005977 -0.041347 -0.009956 -0.043405 0.218306 0.185532 0.079486 0.071229 -0.054538 0.018057 0.027833 0.00000 1.54375331e-01 5.97926637e-01 2.58672834e-01 4.57387682e+02 -2.57781766e+01 3.48626836e+02 6.83908429e+00 -2.63862553e+01 1.77828888e+02 -6.1803 -2.0534 0.0007 0.0018 0.0020 1.2995 8.3619 15.2741 20.3919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2383 15.2142 20.1347 33.8196 35.1697 41.9483 49.8639 61.8492 75.8385 87.0995 113.5231 119.1560 127.2068 139.5284 148.1651 166.5965 177.3021 190.9473 199.1929 218.1932 258.9371 267.6077 282.9020 291.3083 295.9405 317.9735 333.5310 367.2239 391.2356 401.5669 413.2133 417.5325 421.0672 439.2039 468.7032 472.0129 478.4611 502.9956 513.9943 518.4896 547.8025 563.7089 575.0786 602.0161 615.4761 631.1231 648.2227 680.6760 692.7952 737.3587 738.4615 778.6592 782.4913 784.6631 791.3271 801.9045 804.4002 810.7085 842.0717 846.7520 847.6042 859.2718 871.1650 878.2060 909.0741 928.0519 929.1946 949.6714 957.0882 980.0397 987.6296 987.8677 994.1585 995.1747 1020.4517 1028.2248 1037.3088 1047.7827 1057.0913 1070.4747 1090.7129 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