Gaussian 09 GINC-KIMIK2159 CBGUSER 000154597 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.26889999999975 0 1 AuxInfo=1/0/N:16,27,26,24,25,22,23,20,21,18,19,13,10,17,15,9,6,12,11,8,7,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2/rA:44NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s6;s3;s4s11;s9s10;s1s2s5;s11;s1;s12;s15;s15;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s13;s16;s16;s16;s18;s19;s20;s21;s5;s5;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32198.inp" -scrdir="/scratch/" chk=000154597.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 000154597 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 14 14 14 14 14 12 12 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 14.0030740 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 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 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 10 11 11 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 6 14 16 7 14 8 11 9 12 14 37 38 7 10 8 9 13 13 28 12 15 17 29 18 19 30 31 32 20 21 22 33 23 34 24 35 25 36 26 39 26 40 27 41 27 42 43 44 1.3708 1.3668 1.4468 1.3775 1.3141 1.3509 1.3444 1.3449 1.35 1.3541 1.0149 1.015 1.3906 1.3925 1.408 1.4054 1.3945 1.4019 1.0838 1.375 1.4445 1.445 1.0893 1.3961 1.3958 1.0932 1.091 1.0932 1.3957 1.3957 1.3948 1.0875 1.3948 1.0875 1.3948 1.0875 1.3949 1.0875 1.3949 1.0861 1.3949 1.0861 1.3948 1.086 1.3949 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 7 8 9 14 14 37 1 1 7 2 2 6 3 3 7 4 4 8 6 6 13 3 3 12 4 4 11 9 9 10 1 1 2 11 11 18 1 1 1 30 30 31 12 12 20 15 15 22 15 15 23 17 17 24 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 14 16 16 14 11 12 37 38 38 7 10 10 6 8 8 7 9 9 8 13 13 13 28 28 12 15 15 11 17 17 10 29 29 2 5 5 18 19 19 30 31 32 31 32 32 20 21 21 22 33 33 23 34 34 24 35 35 25 36 36 26 39 39 26 40 40 27 41 41 27 42 42 23 43 43 25 44 44 107.7461 125.5351 126.7187 105.1035 115.97 117.6434 123.4031 121.1463 115.4505 104.5494 132.3745 123.0761 110.681 130.6578 118.6611 116.7947 123.0815 120.1238 119.3424 121.8392 118.8184 116.7718 122.6443 120.5838 121.7607 114.6447 123.5946 122.2019 114.4588 123.3392 122.5487 119.2782 118.1731 111.92 119.5456 128.5343 120.0996 120.0685 119.8319 108.3475 110.7323 108.3586 109.3507 110.7109 109.3329 120.0863 120.0415 119.8721 120.0833 120.8514 119.0652 120.0848 120.8611 119.0541 120.0654 120.8633 119.0712 120.0584 120.8735 119.0681 120.0071 120.0055 119.9873 120.0075 120.0071 119.9854 120.0049 120.0023 119.9928 120.0077 119.9986 119.9937 119.9853 120.0042 120.0105 119.9915 120.0078 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 16 6 6 16 16 6 6 6 14 14 14 14 14 7 7 11 11 8 8 12 12 9 9 37 37 38 38 1 1 10 10 1 1 7 7 2 2 6 6 3 3 7 7 4 4 8 8 6 6 28 28 3 3 15 15 3 3 12 12 4 4 11 11 11 11 19 19 11 11 18 18 12 12 21 21 12 12 20 20 15 15 33 33 15 15 34 34 17 17 35 35 17 17 36 36 18 18 39 39 19 19 40 40 20 20 41 41 21 21 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 14 14 14 14 16 16 16 16 16 16 7 7 14 14 8 8 11 11 9 9 12 12 14 14 14 14 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 7 10 7 10 2 5 2 5 30 31 32 30 31 32 6 8 1 5 7 9 12 15 8 13 11 17 1 2 1 2 2 8 2 8 13 28 13 28 3 9 3 9 4 13 4 13 10 29 10 29 9 29 9 29 4 17 4 17 18 19 18 19 20 21 20 21 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 26 39 26 39 26 40 26 40 27 41 27 41 27 42 27 42 23 43 23 43 22 43 22 43 25 44 25 44 24 44 24 44 0.0048 -179.9806 -179.9149 0.0997 0.0122 179.922 179.9307 -0.1596 -119.7599 0.1605 120.066 60.3356 -179.7441 -59.8386 0.0267 179.9557 -0.0237 -179.9233 179.9725 -0.0382 0.0274 -179.9752 -0.0002 179.9957 -0.01 -179.9859 0.0102 179.9031 -179.9192 -0.0262 -0.0195 -179.9581 179.9676 0.029 179.9729 -0.0143 -0.0102 -179.9974 0.0327 -179.957 179.957 -0.0327 0.0255 -179.9705 -179.9855 0.0185 -179.9952 0.0022 0.0006 179.9981 -0.005 179.9975 179.9825 -0.015 -0.0041 179.9696 179.9988 -0.0275 -90.0025 89.908 89.9949 -90.0947 -90.0305 89.8776 89.994 -90.098 179.8976 -0.043 -0.0131 -179.9537 -179.9012 0.0451 0.0095 179.9558 179.8978 -0.0465 -0.0104 -179.9547 -179.9038 0.0493 0.0045 179.9576 0.0124 -179.9949 179.9541 -0.0533 -0.0052 -179.9965 -179.9526 0.0562 0.0097 -179.9999 179.9549 -0.0547 0.0023 -179.9931 -179.9517 0.0529 -0.0082 179.9943 179.9992 0.0017 0.0046 -179.9979 179.9958 -0.0067 -0.0029 179.9846 -179.9933 -0.0058 -0.0031 -179.9906 179.9923 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16013 LenP2D= 49920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.56D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01072 0.01475 0.01497 0.01638 0.01941 0.01943 0.02043 0.02063 0.02072 0.02083 0.02101 0.02108 0.02130 0.02133 0.02142 0.02145 0.02149 0.02151 0.02151 0.02151 0.02154 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02171 0.02178 0.02280 0.02298 0.02299 0.02379 0.02382 0.02413 0.07327 0.07625 0.13781 0.15908 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16064 0.16206 0.20257 0.21998 0.22000 0.22000 0.22000 0.22635 0.23479 0.23594 0.24674 0.24762 0.24995 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25099 0.25397 0.27805 0.33408 0.34447 0.34465 0.34677 0.34947 0.35098 0.35101 0.35105 0.35157 0.35260 0.35263 0.35268 0.35276 0.35280 0.35440 0.35594 0.38441 0.38954 0.39221 0.40248 0.41111 0.42174 0.42176 0.42389 0.42417 0.43449 0.45142 0.45192 0.45255 0.45617 0.46170 0.46331 0.46363 0.46403 0.46478 0.46484 0.46489 0.46492 0.46533 0.48221 0.48814 0.50357 0.50853 0.52010 0.54192 0.55380 0.57481 0.61384 RFO step: Lambda=-2.69737671D-06. 1 2 3 0.00190480 0.00000177 0.00000000 0.00000106 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 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 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 2.66947 2.65707 2.76214 2.65641 2.54937 2.61074 2.55799 2.62017 2.55670 2.60444 1.91651 1.92003 2.70148 2.67935 2.70510 2.75363 2.71012 2.64351 2.07035 2.74663 2.83823 2.83785 2.06639 2.67754 2.67755 2.09123 2.07998 2.09121 2.67790 2.67790 2.66946 2.07124 2.66945 2.07123 2.66927 2.07128 2.66927 2.07128 2.67193 2.07096 2.67193 2.07096 2.67212 2.07095 2.67213 2.07095 2.07098 2.07096 1.85089 2.22640 2.20589 1.82061 2.05406 2.06079 2.14596 2.04231 2.09492 1.83564 2.28838 2.15917 1.93739 2.26915 2.07665 2.12401 2.11114 2.04803 2.09952 2.06491 2.11876 2.05444 2.12710 2.10165 2.12380 2.04244 2.11695 2.11707 2.04443 2.12169 2.10933 2.04789 2.12596 1.98025 2.13253 2.17041 2.10196 2.10185 2.07925 1.94307 1.90922 1.94269 1.88075 1.90548 1.88054 2.10214 2.10205 2.07883 2.10231 2.08612 2.09469 2.10232 2.08607 2.09474 2.10256 2.08582 2.09477 2.10257 2.08578 2.09480 2.09735 2.09000 2.09584 2.09734 2.09001 2.09584 2.09733 2.09013 2.09572 2.09733 2.09015 2.09571 2.08780 2.09769 2.09769 2.08775 2.09772 2.09772 0.00009 -3.14141 -3.14103 0.00066 -0.00014 3.14159 3.14097 -0.00048 -2.07315 0.00352 2.07969 1.06902 -3.13750 -1.06133 -0.00008 -3.14158 0.00014 3.14159 3.14150 -0.00005 0.00006 -3.14148 0.00004 -3.14149 -0.00004 3.14158 -0.00150 3.14025 3.14131 -0.00013 -0.00001 3.14151 3.14150 -0.00017 -3.14158 0.00010 0.00012 -3.14138 0.00006 -3.14157 -3.14144 0.00011 0.00000 3.14153 -3.14155 -0.00002 3.14151 -0.00010 -0.00003 3.14155 -0.00002 3.14159 3.14149 -0.00009 -0.00002 3.14155 3.14152 -0.00009 -1.56615 1.55829 1.57549 -1.58325 -1.56496 1.55678 1.57665 -1.58479 3.12801 -0.00157 0.00334 -3.12624 -3.12807 0.00138 -0.00340 3.12605 3.12346 -0.00907 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0.00010 -0.00011 0.00017 -0.00003 -0.00013 0.00001 -0.00020 -0.00007 0.00018 0.00017 0.00012 0.00011 -0.00021 -0.00026 -0.00015 -0.00020 -0.00012 -0.00017 0.00009 0.00004 0.00019 0.00019 0.00004 0.00005 -0.00004 -0.00015 -0.00003 -0.00013 0.00010 0.00017 0.00015 0.00022 0.00010 -0.00004 0.00014 0.00001 -0.00013 0.00001 -0.00014 0.00000 -0.00001 -0.00020 0.00010 -0.00009 -0.00002 0.00017 -0.00009 0.00010 0.00001 -0.00115 -0.00005 -0.00016 0.00004 0.00055 -0.00118 0.00069 -0.00107 -0.00008 0.00011 -0.00002 -0.00027 -0.00011 -0.00014 -0.00187 -0.00082 0.00035 -0.00016 0.00136 -0.00078 -0.00080 0.00005 -0.00013 -0.00014 -0.00003 -0.00009 -0.00003 -0.00012 -0.00013 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00002 0.00001 0.00001 0.00033 -0.00015 -0.00019 0.00027 0.00032 0.00029 0.00041 0.00049 -0.00091 -0.00005 0.00010 -0.00004 -0.00032 0.00076 -0.00044 -0.00078 0.00014 0.00064 -0.00012 0.00005 0.00007 -0.00021 0.00015 0.00006 -0.00040 0.00072 -0.00032 -0.00023 0.00045 -0.00022 -0.00001 0.00049 -0.00047 -0.00023 0.00016 0.00007 0.00001 -0.00004 0.00003 -0.00006 -0.00028 -0.00006 0.00018 0.00006 0.00018 0.00002 0.00000 -0.00002 0.00001 0.00024 -0.00025 0.00002 0.00021 -0.00023 0.00004 0.00020 -0.00024 0.00004 0.00019 -0.00023 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00006 -0.00004 0.00010 -0.00006 -0.00004 0.00011 -0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00009 -0.00004 -0.00005 -0.00019 0.00008 0.00001 0.00021 0.00015 0.00016 0.00016 0.00017 -0.00001 -0.00001 0.00000 0.00026 0.00011 -0.00021 -0.00014 0.00000 -0.00007 0.00000 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00016 -0.00023 0.00006 -0.00001 -0.00022 -0.00009 -0.00010 0.00003 0.00015 0.00007 -0.00001 -0.00008 0.00006 0.00013 -0.00011 -0.00004 0.00010 0.00009 0.00003 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00006 0.00003 0.00006 0.00006 0.00002 0.00002 -0.00239 -0.00229 -0.00236 -0.00225 -0.00227 -0.00192 -0.00227 -0.00192 0.00014 0.00008 0.00004 -0.00002 -0.00018 -0.00020 -0.00008 -0.00010 0.00037 0.00048 0.00002 0.00014 -0.00040 -0.00060 -0.00005 -0.00025 -0.00002 0.00000 0.00004 0.00006 0.00009 0.00003 0.00011 0.00005 0.00005 0.00001 -0.00007 -0.00011 0.00001 0.00002 0.00021 0.00021 0.00003 -0.00001 0.00002 -0.00002 -0.00007 -0.00003 -0.00001 0.00003 -0.00008 -0.00014 -0.00004 -0.00010 0.00005 0.00011 0.00005 0.00011 2.66948 2.65592 2.76209 2.65625 2.54941 2.61129 2.55682 2.62086 2.55564 2.60436 1.91663 1.92001 2.70121 2.67925 2.70496 2.75176 2.70930 2.64386 2.07019 2.74799 2.83746 2.83704 2.06644 2.67741 2.67741 2.09121 2.07988 2.09118 2.67778 2.67778 2.66944 2.07122 2.66944 2.07121 2.66925 2.07127 2.66926 2.07126 2.67187 2.07093 2.67187 2.07094 2.67206 2.07092 2.67206 2.07093 2.07099 2.07096 1.85122 2.22626 2.20571 1.82088 2.05438 2.06107 2.14637 2.04280 2.09401 1.83558 2.28848 2.15912 1.93707 2.26991 2.07621 2.12323 2.11128 2.04867 2.09940 2.06496 2.11883 2.05422 2.12725 2.10171 2.12339 2.04316 2.11663 2.11684 2.04488 2.12146 2.10932 2.04838 2.12549 1.98002 2.13269 2.17048 2.10198 2.10181 2.07928 1.94301 1.90894 1.94263 1.88093 1.90554 1.88072 2.10216 2.10205 2.07881 2.10232 2.08636 2.09444 2.10233 2.08628 2.09451 2.10260 2.08602 2.09453 2.10261 2.08597 2.09457 2.09730 2.09010 2.09578 2.09728 2.09012 2.09578 2.09729 2.09023 2.09566 2.09728 2.09025 2.09565 2.08785 2.09767 2.09767 2.08777 2.09771 2.09770 0.00017 -3.14146 -3.14108 0.00048 -0.00007 -3.14159 3.14119 -0.00033 -2.07299 0.00368 2.07986 1.06901 -3.13751 -1.06133 0.00018 -3.14148 -0.00007 3.14144 3.14150 -0.00013 0.00006 -3.14145 0.00000 -3.14152 -0.00007 3.14154 -0.00166 3.14002 3.14137 -0.00014 -0.00023 3.14142 3.14140 -0.00013 -3.14144 0.00017 0.00011 -3.14147 0.00012 -3.14145 -3.14155 0.00007 0.00010 -3.14157 -3.14152 0.00000 3.14151 -0.00008 -0.00002 3.14158 -0.00004 3.14155 3.14155 -0.00005 0.00004 -3.14157 3.14155 -0.00007 -1.56855 1.55601 1.57313 -1.58550 -1.56723 1.55486 1.57438 -1.58671 3.12815 -0.00149 0.00338 -3.12626 -3.12825 0.00118 -0.00348 3.12595 3.12382 -0.00858 0.00147 -3.13094 -3.12391 0.00825 -0.00156 3.13060 0.00030 -3.13834 3.12987 -0.00876 -0.00010 3.13842 -3.12947 0.00905 0.00042 -3.13950 3.13278 -0.00714 -0.00024 3.13958 -3.13236 0.00747 -0.00389 3.14137 3.13474 -0.00318 0.00379 -3.14147 -3.13472 0.00321 -0.00223 3.14062 3.13769 -0.00264 0.00214 -3.14071 -3.13768 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000586 0.000079 0.009547 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.630757e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 10 11 11 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 6 14 16 7 14 8 11 9 12 14 37 38 7 10 8 9 13 13 28 12 15 17 29 18 19 30 31 32 20 21 22 33 23 34 24 35 25 36 26 39 26 40 27 41 27 42 43 44 1.4126 1.4061 1.4617 1.4057 1.3491 1.3815 1.3536 1.3865 1.3529 1.3782 1.0142 1.016 1.4296 1.4179 1.4315 1.4572 1.4341 1.3989 1.0956 1.4535 1.5019 1.5017 1.0935 1.4169 1.4169 1.1066 1.1007 1.1066 1.4171 1.4171 1.4126 1.0961 1.4126 1.096 1.4125 1.0961 1.4125 1.0961 1.4139 1.0959 1.4139 1.0959 1.414 1.0959 1.414 1.0959 1.0959 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 7 8 9 14 14 37 1 1 7 2 2 6 3 3 7 4 4 8 6 6 13 3 3 12 4 4 11 9 9 10 1 1 2 11 11 18 1 1 1 30 30 31 12 12 20 15 15 22 15 15 23 17 17 24 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 2 3 4 5 5 5 6 6 6 7 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120.1683 119.7556 120.076 120.168 119.7566 120.0753 119.6224 120.1886 120.1887 119.6192 120.1904 120.1903 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 14 16 16 6 6 16 16 6 6 6 14 14 14 14 14 7 7 11 11 8 8 12 12 9 9 37 37 38 38 1 1 10 10 1 1 7 7 2 2 6 6 3 3 7 7 4 4 8 8 6 6 28 28 3 3 15 15 3 3 12 12 4 4 11 11 11 11 19 19 11 11 18 18 12 12 21 21 12 12 20 20 15 15 33 33 15 15 34 34 17 17 35 35 17 17 36 36 18 18 39 39 19 19 40 40 20 20 41 41 21 21 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 14 14 14 14 16 16 16 16 16 16 7 7 14 14 8 8 11 11 9 9 12 12 14 14 14 14 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 7 10 7 10 2 5 2 5 30 31 32 30 31 32 6 8 1 5 7 9 12 15 8 13 11 17 1 2 1 2 2 8 2 8 13 28 13 28 3 9 3 9 4 13 4 13 10 29 10 29 9 29 9 29 4 17 4 17 18 19 18 19 20 21 20 21 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 26 39 26 39 26 40 26 40 27 41 27 41 27 42 27 42 23 43 23 43 22 43 22 43 25 44 25 44 24 44 24 0.0049 -179.9896 -179.9676 0.038 -0.0083 -180.0004 179.9645 -0.0276 -118.7828 0.2016 119.1573 61.2501 -179.7655 -60.8098 -0.0044 -179.9995 0.0079 179.9998 179.9947 -0.0029 0.0035 -179.9937 0.0026 -179.9942 -0.002 179.9992 -0.0859 179.9229 179.984 -0.0073 -0.0004 179.9953 179.9946 -0.0097 -179.9994 0.0055 0.007 -179.9881 0.0035 -179.9988 -179.9913 0.0064 -0.0001 -180.0035 -179.9978 -0.0011 179.9952 -0.0059 -0.0015 179.9974 -0.0013 179.9999 179.9939 -0.0049 -0.001 -180.0023 179.996 -0.0052 -89.734 89.2837 90.2688 -90.7135 -89.6655 89.1971 90.3357 -90.8017 179.2216 -0.09 0.1913 -179.1203 -179.2252 0.0789 -0.1948 179.1093 178.9608 -0.5196 0.0832 -179.3972 -178.9644 0.5069 -0.0867 179.3846 0.0179 -179.8136 179.3261 -0.5054 -0.0109 179.8162 -179.3115 0.5156 0.0214 -179.8808 179.4991 -0.4031 -0.0144 179.884 -179.4829 0.4155 -0.2248 179.9878 179.6062 -0.1813 0.2213 -179.9913 -179.6052 0.1822 -0.1229 179.9523 179.779 -0.1458 0.1194 -179.9558 -179.7786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.26889999999975 AuxInfo=1/0/N:16,27,26,24,25,22,23,20,21,18,19,13,10,17,15,9,6,12,11,8,7,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2/rA:44NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s6;s3;s4s11;s9s10;s1s2s5;s11;s1;s12;s15;s15;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s13;s16;s16;s16;s18;s19;s20;s21;s5;s5;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221731 0.000000 4.525780 2.918885 0.000000 5.463331 4.898818 2.802092 0.000000 2.351005 2.403676 5.319734 7.129172 0.000000 1.370804 2.276851 3.617877 4.125082 3.490349 0.000000 2.184145 1.377475 2.349942 3.659462 3.470063 1.390562 0.000000 3.517773 2.531238 1.350896 2.374079 4.829017 2.407121 1.407991 0.000000 4.122917 3.764995 2.423372 1.344862 5.876947 2.780285 2.438003 1.405419 0.000000 2.528106 3.603292 4.176104 3.683978 4.817978 1.392530 2.446711 2.826685 2.452303 0.000000 5.744469 4.261040 1.344380 2.385733 6.663257 4.692354 3.564478 2.285353 2.706903 4.954673 0.000000 6.129865 5.072859 2.375715 1.350041 7.445337 4.891490 4.068078 2.660091 2.305654 4.757308 1.375004 0.000000 3.717172 4.145931 3.669359 2.394178 5.844062 2.379763 2.784260 2.410265 1.394526 1.401931 4.099605 3.604819 0.000000 1.366820 1.314098 4.164081 5.788837 1.354127 2.211215 2.137196 3.523609 4.525275 3.586373 5.490131 6.169109 4.520116 0.000000 6.866378 5.089505 2.348095 3.724983 7.420702 5.948655 4.697091 3.582006 4.150854 6.347991 1.444515 2.485007 5.542446 6.390582 0.000000 1.446832 3.615322 5.945202 6.586807 2.899664 2.505564 3.595296 4.861610 5.247547 3.153740 7.126689 7.396959 4.531105 2.515201 8.291634 0.000000 7.554158 6.502690 3.714768 2.350722 8.884091 6.287898 5.512019 4.104117 3.591637 6.015849 2.482426 1.444958 4.744583 7.613371 2.968419 8.790627 0.000000 7.547621 5.711401 3.204731 4.560936 7.949567 6.695393 5.437023 4.413602 4.998996 7.133814 2.461357 3.348431 6.357862 6.999078 1.396054 8.967840 3.613009 0.000000 7.545792 5.709275 3.203402 4.560778 7.947939 6.693686 5.434982 4.412102 4.998141 7.132557 2.460789 3.348561 6.356996 6.997003 1.395842 8.965694 3.614410 2.415802 0.000000 8.334749 7.298046 4.550707 3.206219 9.657769 7.075332 6.327837 4.953209 4.419693 6.761680 3.345118 2.461313 5.484755 8.400360 3.611809 9.547942 1.395744 4.451886 3.741497 0.000000 8.332896 7.297015 4.550154 3.204359 9.656014 7.073498 6.326673 4.952035 4.417835 6.759356 3.345216 2.460720 5.482370 8.398973 3.613245 9.546152 1.395700 3.741458 4.455410 2.415903 0.000000 8.747722 6.782016 4.444745 5.883963 8.909683 7.977287 6.670636 5.721236 6.361049 8.485451 3.739681 4.611524 7.730872 8.075204 2.417932 10.181238 4.640530 1.394763 2.789565 5.247421 4.661108 0.000000 8.746224 6.780306 4.443844 5.883871 8.908317 7.975927 6.669045 5.720140 6.360425 8.484459 3.739341 4.611638 7.730212 8.073488 2.417823 10.179429 4.641611 2.789522 1.394828 4.659903 5.251463 2.415802 0.000000 9.705068 8.669101 5.873479 4.445323 11.039294 8.428225 7.700997 6.314591 5.723660 8.044161 4.607592 3.739666 6.720813 9.782292 4.638124 10.901504 2.417489 5.246049 4.659606 1.394812 2.789681 5.807221 5.283391 0.000000 9.703530 8.668257 5.873048 4.444023 11.037792 8.426741 7.700076 6.313699 5.722274 8.042279 4.607640 3.739273 6.718937 9.781138 4.639175 10.900001 2.417421 4.658291 5.250023 2.789543 1.394877 5.283309 5.811706 2.415803 0.000000 9.289333 7.257766 4.949410 6.444559 9.352417 8.546021 7.208194 6.273384 6.942502 9.085934 4.236644 5.127926 8.332870 8.562111 2.792130 10.736000 5.077526 2.415975 2.416041 5.337069 5.340110 1.394864 1.394870 5.824186 5.826852 0.000000 10.321613 9.278670 6.433573 4.949416 11.668266 9.028381 8.302522 6.894906 6.274311 8.613321 5.123586 4.236513 7.259590 10.404211 5.074580 11.518184 2.791555 5.334981 5.338021 2.415914 2.416087 5.823522 5.826252 1.394776 1.394872 6.054379 0.000000 2.902743 4.453503 5.259854 4.556874 5.251371 2.177568 3.435552 3.910326 3.428592 1.083751 6.012907 5.722708 2.164719 4.170006 7.418085 3.007373 6.907575 8.193657 8.192540 7.611030 7.608377 9.553241 9.552348 8.847018 8.844819 10.164865 9.403362 0.000000 4.641639 5.233230 4.563368 2.643713 6.854895 3.365207 3.873526 3.397555 2.148722 2.143350 4.762448 3.984227 1.089283 5.552888 6.196118 5.260582 4.870229 6.997633 6.997114 5.521055 5.518330 8.369692 8.369304 6.629599 6.627413 8.977445 7.118521 2.467783 0.000000 2.069804 3.990018 6.450798 7.223628 2.895135 3.188412 4.147098 5.439148 5.893700 3.877216 7.659343 7.989412 5.222559 2.820310 8.770842 1.093174 9.387787 9.304207 9.533093 10.248782 10.032390 10.492478 10.696048 11.592936 11.402155 11.136229 12.119593 3.717756 5.948027 0.000000 2.097929 4.306053 6.245970 6.407617 3.961295 2.631497 3.948708 5.026900 5.114284 2.754798 7.309699 7.376651 4.149921 3.391366 8.580122 1.091039 8.705902 9.293967 9.290935 9.439217 9.438243 10.571909 10.569321 10.753266 10.752487 11.155115 11.353135 2.264240 4.692994 1.782076 0.000000 2.069959 3.988060 6.450984 7.226313 2.891028 3.190236 4.147125 5.440141 5.896241 3.881210 7.660036 7.991202 5.226350 2.817462 8.770800 1.093195 9.389928 9.534516 9.302040 10.036871 10.248955 10.696654 10.490049 11.406597 11.593707 11.135098 12.122313 3.723123 5.952614 1.798714 1.781896 0.000000 7.333395 5.636691 3.300648 4.448129 7.828142 6.474866 5.303171 4.321881 4.831960 6.864008 2.696749 3.408945 6.108577 6.860147 2.165327 8.708834 3.749322 1.087472 3.407517 4.838152 3.604154 2.145149 3.876890 5.628537 4.611116 3.395081 5.532516 7.887749 6.723078 8.953660 8.999591 9.377146 0.000000 7.330275 5.633073 3.298619 4.448102 7.825393 6.471971 5.299693 4.319423 4.830656 6.861939 2.696103 3.409431 6.107234 6.856590 2.165286 8.705125 3.751925 3.407668 1.087531 3.606638 4.842408 3.876989 2.145136 4.615254 5.633876 3.395117 5.537822 7.885938 6.722372 9.374276 8.994243 8.950411 4.317003 0.000000 8.020505 7.013600 4.438995 3.302511 9.309660 6.807167 6.079849 4.789880 4.329313 6.538375 3.406421 2.696678 5.346852 8.079082 3.748789 9.214234 2.165236 4.838680 3.604915 1.087549 3.407647 5.630276 4.613292 2.145321 3.876988 5.534995 3.395130 7.378809 5.440691 9.992687 9.124907 9.598471 5.347225 3.158865 0.000000 8.017284 7.011894 4.438176 3.299482 9.306618 6.803983 6.077902 4.787927 4.326139 6.534296 3.406764 2.695889 5.342690 8.076721 3.751369 9.211140 2.165270 3.607248 4.842813 3.407684 1.087509 4.617276 5.635576 3.877086 2.145313 5.540245 3.395236 7.374131 5.435942 9.592492 9.123326 9.991135 3.158781 5.351307 4.317005 0.000000 2.609347 3.313240 6.225237 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6.648795 3.488291 2.739169 5.451913 8.299454 3.796323 9.432550 2.177065 4.889174 3.653726 1.096077 3.436240 5.679137 4.657649 2.178490 3.918794 5.583595 3.442736 7.492415 5.468036 10.247936 9.312346 9.860518 5.396930 3.221290 0.000000 8.224954 7.232644 4.542401 3.367769 9.537512 6.951355 6.247291 4.932987 4.434133 6.641792 3.494468 2.739026 5.443608 8.299887 3.808449 9.428918 2.177038 3.662483 4.906290 3.436221 1.096073 4.669556 5.697942 3.918785 2.178509 5.600223 3.442746 7.483841 5.456826 9.854526 9.308712 10.246050 3.222017 5.414510 4.340869 0.000000 2.700195 3.332073 6.390283 7.978747 1.014174 4.036153 4.277107 5.693361 6.629915 5.276727 7.732717 8.449939 6.445361 2.109188 8.657170 2.736647 9.950554 9.230287 9.223660 10.738221 10.738243 10.265522 10.259611 12.142473 12.142494 10.748278 12.791781 5.516532 7.425165 2.599434 3.836619 2.593835 9.029523 9.017311 10.350149 10.350158 0.000000 3.330302 2.609386 5.514039 7.628790 1.016037 4.297291 3.931128 5.180835 6.397434 5.700784 6.860377 7.822003 6.599685 2.050347 7.545662 4.020497 9.286305 8.041692 8.033884 10.066103 10.067927 8.938025 8.931053 11.450620 11.452215 9.355893 12.088947 6.240019 7.669072 4.028089 5.076564 4.022440 7.933085 7.918832 9.698795 9.702161 1.758479 0.000000 9.758521 7.773194 5.390622 6.769418 9.849630 8.936856 7.637121 6.651449 7.269004 9.411426 4.707611 5.536455 8.648124 9.074672 3.445951 11.187028 5.435961 2.175495 3.918603 6.122951 5.193094 1.095905 3.439181 6.543812 5.682758 2.180269 6.343698 10.472255 9.194532 11.477014 11.553204 11.812728 2.504715 5.014576 6.625285 5.020202 10.836345 9.488217 0.000000 9.751520 7.764711 5.386735 6.772312 9.839161 8.931864 7.631398 6.648118 7.268782 9.408837 4.707541 5.540118 8.647777 9.065901 3.445964 11.179733 5.443931 3.918617 2.175501 5.193900 6.140010 3.439183 1.095906 5.687377 6.563037 2.180273 6.357409 10.469883 9.195981 11.806489 11.545751 11.468534 5.014595 2.504766 5.011356 6.645774 10.826373 9.476522 4.347626 0.000000 10.642282 9.636259 6.776633 5.390594 11.982789 9.324845 8.640732 7.267510 6.657513 8.889939 5.542469 4.707691 7.586768 10.737378 5.442174 11.826816 3.446227 6.127321 5.197777 2.175482 3.918627 6.543734 5.682284 1.095898 3.439284 6.340397 2.180286 9.663498 7.383266 12.613497 11.635687 12.301010 6.633889 5.030655 2.504817 5.014661 12.810092 12.118964 7.300069 5.878609 0.000000 10.640461 9.637865 6.779734 5.386591 11.984005 9.322274 8.640493 7.267451 6.654189 8.884836 5.546329 4.707646 7.580946 10.737753 5.450527 11.824022 3.446237 5.199573 6.144413 3.918633 2.175496 5.688012 6.563179 3.439281 1.095900 6.354815 2.180282 9.657008 7.375149 12.295608 11.632911 12.612742 5.023165 6.654012 5.014673 2.504866 12.810140 12.121658 5.879341 7.323756 4.347667 0.000000 10.681908 8.571935 6.164114 7.655855 10.626288 9.885793 8.519225 7.527856 8.199706 10.409394 5.439091 6.326243 9.633755 9.911138 3.937237 12.143569 6.101684 3.443516 3.443511 6.250496 6.260377 2.181415 2.181418 6.546713 6.556085 1.095915 6.695417 11.498551 10.191572 12.588339 12.553054 12.587006 4.348567 4.348589 6.477445 6.494566 11.640128 10.180828 2.514323 2.514328 6.971159 6.986814 0.000000 11.672837 10.647350 7.664593 6.162994 13.045525 10.316097 9.626010 8.198197 7.533138 9.827865 6.334212 5.439167 8.461125 11.778485 6.111738 12.866604 3.937570 6.259787 6.269173 3.443497 3.443498 6.552016 6.560920 2.181517 2.181519 6.697598 1.095904 10.589918 8.179576 13.507427 12.646870 13.509854 6.491521 6.507752 4.348647 4.348664 13.887554 13.174187 6.976773 6.991654 2.514337 2.514328 7.215716 0.000000 0.3553991 0.1074778 0.0877677 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15786 LenP2D= 49033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.93D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 290 290 290 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1120.42404166518 -1120.52414330561 -0.100101640429 -1120.72177068450 -0.197627378891 -1120.29012100369 0.431649680816 -1120.73645640156 -0.446335397874 -1120.78214489979 -0.045688498234 -1120.78253624347 -0.000391343676 -1120.78259583566 -0.000059592193 -1120.78260564693 -0.000009811261 -1120.78238580416 0.000219842762 -1120.78238565308 0.000000151079 -1120.78238653576 -0.000000882675 -1120.78238672575 -0.000000189991 -1120.78238682374 -0.000000097992 -1120.78238682648 -0.000000002735 -1120.78238682669 -0.000000000216 -1120.78238682680 -0.000000000103 -1120.78238682679 0.000000000007 -1120.78238683 18 1.117470453378e+03 -7.096902563636e+03 2.614459049914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089135498. IVT= 301358 IEndB= 301358 NGot= 2818572288 MDV= 1743622951 LenX= 1743622951 LenY= 1743530094 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60185079e+00 6.18578914e-02 -1.71501753e-03 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 7 7 7 7 7 6 6 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 0.027946111 0.028419048 0.000134971 -0.027029334 -0.033672821 0.000046723 -0.005841743 -0.012406679 0.000044091 -0.019210912 0.018374017 -0.000004102 0.021478940 -0.026472381 -0.000007147 0.000641166 0.010404527 0.000035666 -0.011268585 -0.000828865 -0.000071340 0.015079384 -0.036112282 -0.000008038 0.005855087 0.001204073 0.000013758 -0.014115960 0.012362625 0.000006359 0.023011921 -0.030326022 -0.000064061 0.007198251 0.043607733 0.000052123 0.026697851 0.033868874 0.000012896 0.012324374 -0.002069768 -0.000143908 -0.014135255 -0.005853344 -0.000114993 -0.000467863 -0.007435274 -0.000064335 -0.014161846 -0.001613915 0.000006100 -0.000989099 -0.000362794 -0.010540720 -0.001067939 -0.000492211 0.010717070 -0.001331582 -0.000067677 0.010774513 -0.001469149 0.000001678 -0.010771360 -0.002912957 -0.004059772 -0.009029405 -0.002887633 -0.004059627 0.008982486 -0.004468782 0.001912234 0.009127441 -0.004498800 0.001956281 -0.009185870 -0.008628391 -0.009876675 0.000017082 -0.012659725 0.004148807 -0.000089908 0.004521287 0.006185908 -0.000000162 -0.004400038 0.002656943 -0.000001278 0.009821549 0.001498737 -0.005447144 -0.000051393 0.004713583 0.000014744 0.009772745 0.001435319 0.005428513 0.003508003 0.003536264 -0.003805319 0.003515583 0.003522114 0.003760641 0.004792757 -0.001304191 0.003752498 0.004821079 -0.001293351 -0.003760353 -0.001043530 0.004068403 0.000008154 -0.006888678 0.000508487 0.000026663 -0.002031265 -0.002478644 -0.005838170 -0.002026093 -0.002499007 0.005868963 -0.003105368 0.001056518 0.005916802 -0.003042534 0.001052980 -0.005808366 -0.004628148 -0.005249343 0.000007860 -0.006623485 0.002039493 -0.000000140 0.043607733 0.010898502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.81523215683 -1120.81529050276 -0.000058345932 -1120.81526760273 0.000022900030 -1120.81529516565 -0.000027562918 -1120.81513207824 0.000163087407 -1120.81513241275 -0.000000334507 -1120.81513239731 0.000000015438 -1120.81513284338 -0.000000446071 -1120.81513288412 -0.000000040739 -1120.81513288517 -0.000000001047 -1120.81513288535 -0.000000000180 -1120.81513288533 0.000000000017 -1120.81513288535 -0.000000000017 -1120.81513289 13 1.115285938938e+03 -6.997160623689e+03 2.565907320569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089135498. IVT= 301358 IEndB= 301358 NGot= 2818572288 MDV= 1743622951 LenX= 1743622951 LenY= 1743530094 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.065072 -14.031643 -13.999719 -13.997272 -13.980259 -10.005864 -9.963076 -9.946972 -9.942693 -9.942474 -9.939455 -9.937315 -9.929137 -9.919923 -9.907930 -9.906209 -9.903030 -9.898735 -9.898516 -9.898318 -9.897922 -9.897910 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15913 0.83109 0.82071 0.70238 0.96576 0.96137 1.17470 0.07743 0.10608 0.43172 1.15977 0.83030 0.88454 0.76368 0.91317 1.07567 0.93094 -0.04115 0.22364 0.30393 1.15981 0.83017 0.89263 0.77910 0.94276 1.15627 0.80585 -0.15058 0.23563 0.25944 1.15981 0.83018 0.89067 0.77961 0.94211 1.15511 0.80853 -0.11219 0.23271 0.27424 1.15899 0.83145 0.81332 0.72839 0.96655 0.97575 1.22821 0.15617 0.21346 0.55497 1.17430 0.81393 0.75900 0.32183 0.80807 0.94437 0.84998 -0.10187 -0.14314 0.22006 1.17429 0.81380 0.75649 0.45412 0.93227 0.84707 0.82931 -0.01757 0.06716 0.22653 1.17431 0.81384 0.76158 0.40202 0.90907 0.89000 0.79939 -0.07186 0.14772 0.22055 1.17435 0.81390 0.76386 0.39337 0.87773 0.91759 0.79256 -0.02474 0.06002 0.21908 1.17434 0.81411 0.74772 0.53539 0.93620 0.90737 0.78545 0.15356 0.05412 0.25955 1.17439 0.81384 0.76209 0.47648 0.88614 0.91394 0.76719 -0.07681 0.08205 0.27866 1.17438 0.81385 0.76185 0.47360 0.91044 0.88805 0.77085 -0.12259 0.13469 0.27613 1.17436 0.81404 0.75018 0.56895 0.90648 0.93893 0.77364 0.01455 0.18071 0.24155 1.17436 0.81424 0.77920 0.19596 0.89155 0.81371 0.84226 0.03876 0.14336 0.18466 1.17434 0.81378 0.75191 0.48000 0.83846 0.84086 0.92303 0.01655 0.04455 -0.23905 1.17421 0.81441 0.73140 0.72429 0.80969 0.93319 0.95960 0.11274 0.20222 0.20159 1.17434 0.81378 0.75230 0.47513 0.88962 0.78944 0.92285 -0.11794 0.18255 -0.23801 1.17440 0.81397 0.75362 0.55684 0.83545 0.84504 0.92776 0.16110 0.13479 0.17288 1.17440 0.81397 0.75360 0.55690 0.83561 0.84489 0.92775 0.16159 0.13468 0.17300 1.17440 0.81397 0.75361 0.55645 0.90652 0.77394 0.92773 0.07741 0.21940 0.17334 1.17440 0.81397 0.75359 0.55651 0.90662 0.77385 0.92774 0.07785 0.21935 0.17350 1.17441 0.81414 0.75509 0.52069 0.83160 0.84153 0.93105 0.14579 0.12559 0.09136 1.17441 0.81414 0.75509 0.52066 0.83156 0.84156 0.93105 0.14505 0.12616 0.09156 1.17441 0.81414 0.75513 0.52077 0.90361 0.76940 0.93120 0.04584 0.22504 0.09143 1.17441 0.81414 0.75514 0.52073 0.90356 0.76944 0.93119 0.04538 0.22541 0.09154 1.17442 0.81416 0.75515 0.53360 0.84075 0.85115 0.91012 0.19740 0.19398 -0.02960 1.17442 0.81417 0.75518 0.53386 0.92032 0.77154 0.91003 0.15312 0.23809 -0.02970 0.51444 0.25771 0.51171 0.22770 0.50942 0.24754 0.51038 0.23835 0.50942 0.24771 0.51557 0.25454 0.51558 0.25417 0.51557 0.25398 0.51558 0.25361 0.49329 0.17769 0.48510 0.16843 0.51653 0.25931 0.51653 0.25933 0.51647 0.25889 0.51647 0.25891 0.51630 0.25823 0.51623 0.25769 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 N N N N N C C 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 -0.230353 -0.044487 0.088910 0.039231 -0.627265 0.353442 -0.083475 -0.046623 0.012267 -0.367803 -0.077964 -0.081250 -0.363394 0.121930 0.355565 -0.663337 0.355941 -0.375861 -0.376388 -0.376777 -0.377376 -0.231250 -0.231237 -0.230968 -0.230939 -0.241128 -0.241036 0.227852 0.260584 0.243041 0.251264 0.242876 0.229890 0.230256 0.230452 0.230808 0.329024 0.346473 0.224161 0.224147 0.224635 0.224612 0.225475 0.226079 0.00000 2.54657575e+00 1.78940814e-01 5.04496034e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4727 0.4548 0.0001 6.4887 -79.1397 -155.7633 -147.4982 3.7445 0.0093 -0.0515 48.3273 -28.2962 -20.0311 3.7445 0.0093 -0.0515 430.4007 -27.5160 0.0859 24.6841 -23.4090 -0.0542 -50.2694 -3.9822 0.0446 0.1190 -8263.8039 -3451.4932 -621.9129 -483.0497 -0.5482 53.5782 0.4946 -0.3350 0.9499 -2089.4985 -2071.4504 -674.1798 0.3743 0.1529 -12.5075 0 -1120.8151329 4.821E-9 1.749E-4 35.9301789,-21.0375385,-14.8926404,2.7839397,0.0069445,-0.0383176 C01 [X(C22H17N5)] 2.5465758 0.1789408 0.0000504 @ -0.000249477 -0.000460805 0.000012588 0.000075004 0.000246414 -0.000015554 -0.000366628 -0.000022727 0.000022501 -0.000353560 -0.000268665 -0.000021836 -0.000304225 0.000169069 0.000008836 0.000073172 0.000007133 -0.000014462 -0.000063454 -0.000349251 0.000013259 0.000012768 0.001025683 0.000004849 0.000501903 -0.000402809 -0.000001467 0.000158571 0.000015021 -0.000000756 0.000199559 -0.000700587 0.000025073 -0.000134069 0.000656426 -0.000026705 -0.000459391 -0.000294331 -0.000000745 0.000150286 0.000268771 0.000003436 0.000134283 0.000188666 -0.000004835 0.000092454 0.000074850 -0.000003896 0.000235919 -0.000052138 0.000003026 0.000022280 0.000059294 0.000084429 0.000055831 0.000032079 -0.000083151 0.000036486 -0.000048574 -0.000084778 0.000051812 -0.000013739 0.000084844 -0.000006182 0.000001214 -0.000030995 -0.000008179 0.000001151 0.000031981 -0.000002601 0.000007319 0.000028097 -0.000004290 0.000006834 -0.000027945 0.000014844 0.000017261 -0.000000475 0.000022995 0.000002523 0.000000835 -0.000048250 -0.000004943 0.000001093 0.000104593 0.000060970 0.000000728 -0.000006671 -0.000022418 0.000002355 -0.000045670 -0.000036423 0.000000303 -0.000006918 -0.000023612 -0.000004278 -0.000022006 -0.000019646 -0.000023071 -0.000017066 -0.000021585 0.000020783 -0.000022009 0.000018222 0.000021597 -0.000020128 0.000022518 -0.000019961 0.000092038 -0.000104131 -0.000004170 0.000156780 -0.000037314 -0.000000880 -0.000007521 -0.000003359 0.000005112 -0.000008822 -0.000003029 -0.000005256 -0.000005882 0.000006175 -0.000004375 -0.000007097 0.000005339 0.000004096 -0.000010559 -0.000006163 0.000000062 -0.000010923 0.000003318 -0.000000290 334.26889999999975 AuxInfo=1/0/N:16,27,26,24,25,22,23,20,21,18,19,13,10,17,15,9,6,12,11,8,7,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2/rA:44NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s6;s3;s4s11;s9s10;s1s2s5;s11;s1;s12;s15;s15;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s13;s16;s16;s16;s18;s19;s20;s21;s5;s5;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000154597 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H17N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 334.26889999999975 0 1 AuxInfo=1/0/N:16,27,26,24,25,22,23,20,21,18,19,13,10,17,15,9,6,12,11,8,7,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2/rA:44NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s6;s3;s4s11;s9s10;s1s2s5;s11;s1;s12;s15;s15;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s13;s16;s16;s16;s18;s19;s20;s21;s5;s5;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3004.inp" -scrdir="/scratch/" chk=000154597-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154597 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 14 14 14 14 14 12 12 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 14.0030740 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 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 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001010 0.000175 0.014399 0.004683 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.143039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2195.1521984278 304 716 304 92 92 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 44 44 44 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 0 334.26889999999975 AuxInfo=1/0/N:16,27,26,24,25,22,23,20,21,18,19,13,10,17,15,9,6,12,11,8,7,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2/rA:44NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s6;s3;s4s11;s9s10;s1s2s5;s11;s1;s12;s15;s15;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s13;s16;s16;s16;s18;s19;s20;s21;s5;s5;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303755 0.000000 4.710347 3.062782 0.000000 5.568380 5.023046 2.867307 0.000000 2.437386 2.412039 5.471030 7.259946 0.000000 1.412621 2.336726 3.742778 4.179771 3.574196 0.000000 2.257509 1.405713 2.456828 3.743497 3.517345 1.429563 0.000000 3.613311 2.571523 1.381544 2.466597 4.889549 2.464941 1.431477 0.000000 4.182667 3.827430 2.470469 1.386535 5.952860 2.793829 2.467521 1.457161 0.000000 2.576793 3.689045 4.292323 3.708827 4.931315 1.417852 2.510747 2.911013 2.464036 0.000000 5.918292 4.411510 1.353631 2.446664 6.822064 4.804027 3.670449 2.340715 2.760617 5.049689 0.000000 6.287174 5.245906 2.451860 1.352949 7.623481 4.986068 4.187883 2.759045 2.349175 4.812493 1.453454 0.000000 3.779663 4.248193 3.781509 2.421837 5.958188 2.410761 2.862181 2.521386 1.434135 1.398883 4.194697 3.652675 0.000000 1.406058 1.349067 4.331135 5.904640 1.378209 2.251814 2.175703 3.584780 4.582571 3.650572 5.657895 6.340757 4.599363 0.000000 7.144475 5.344087 2.436297 3.817553 7.687980 6.151395 4.893028 3.705651 4.262521 6.518897 1.501927 2.576047 5.696619 6.670669 0.000000 1.461662 3.704866 6.146337 6.707651 3.007322 2.578660 3.689768 4.984294 5.333699 3.237301 7.316242 7.564562 4.615484 2.559679 8.582632 0.000000 7.769172 6.728904 3.823269 2.437030 9.116919 6.443063 5.689418 4.260746 3.713637 6.132434 2.579291 1.501725 4.857466 7.841388 3.019635 9.016095 0.000000 7.857638 5.995829 3.311825 4.666623 8.254019 6.924822 5.657131 4.554955 5.127952 7.327455 2.533632 3.449262 6.529725 7.314348 1.416895 9.291096 3.662126 0.000000 7.852719 5.989605 3.308239 4.668996 8.246949 6.921177 5.652757 4.552199 5.127773 7.325572 2.533551 3.452585 6.529465 7.308190 1.416900 9.286128 3.668814 2.443337 0.000000 8.566766 7.541140 4.672938 3.312524 9.908097 7.248525 6.522718 5.126496 4.562378 6.896595 3.453648 2.533742 5.616726 8.645979 3.664420 9.790316 1.417084 4.500213 3.787287 0.000000 8.565475 7.542292 4.675473 3.308824 9.908919 7.246642 6.522528 5.126438 4.559621 6.892861 3.457142 2.533680 5.612264 8.646232 3.671430 9.788394 1.417085 3.787690 4.514201 2.443359 0.000000 9.101000 7.108240 4.575272 6.003389 9.268016 8.240265 6.922012 5.883422 6.508652 8.705338 3.832318 4.726371 7.921820 8.440308 2.456005 10.548229 4.686261 1.412615 2.822715 5.283604 4.694112 0.000000 9.096785 7.103030 4.572700 6.005223 9.261767 8.237225 6.918467 5.881307 6.508513 8.703766 3.832269 4.728782 7.921607 8.435012 2.456016 10.543884 4.691455 2.822730 1.412614 4.690980 5.297931 2.444314 0.000000 9.953759 8.930724 6.010891 4.574911 11.307866 8.619028 7.914346 6.507080 5.889592 8.196446 4.732699 3.832345 6.872114 10.046213 4.692783 11.159650 2.456266 5.288205 4.698793 1.412518 2.822742 5.822953 5.293141 0.000000 9.952658 8.931691 6.012850 4.572254 11.308584 8.617458 7.914192 6.507036 5.887473 8.193329 4.735234 3.832307 6.868496 10.046431 4.698223 11.157980 2.456269 4.696454 5.302393 2.822747 1.412519 5.293554 5.837996 2.444454 0.000000 9.666260 7.606637 5.094935 6.575746 9.737815 8.828641 7.478345 6.450068 7.103799 9.322542 4.343183 5.254990 8.537859 8.953217 2.841322 11.126941 5.127566 2.449936 2.449930 5.368249 5.377884 1.413921 1.413925 5.826319 5.835138 0.000000 10.583795 9.555229 6.584147 5.094007 11.951552 9.232604 8.530280 7.102310 6.455776 8.778099 5.262499 4.343274 7.424018 10.682684 5.136439 11.789073 2.841667 5.375894 5.385047 2.449931 2.449930 5.829486 5.837869 1.414025 1.414028 6.048215 0.000000 2.928325 4.537833 5.387904 4.590217 5.365545 2.202525 3.503635 4.006575 3.459179 1.095581 6.119047 5.782672 2.170020 4.224216 7.598048 3.068621 7.026836 8.396352 8.394678 7.747994 7.743403 9.781882 9.780456 9.000485 8.996563 10.410078 9.568637 0.000000 4.730704 5.341606 4.634812 2.605784 6.994565 3.422408 3.954500 3.488855 2.166264 2.182913 4.802267 3.954286 1.093486 5.650931 6.279948 5.384649 4.898156 7.096544 7.097606 5.569981 5.563881 8.481771 8.482654 6.699190 6.694156 9.100572 7.200315 2.529953 0.000000 2.130210 4.127431 6.699531 7.378911 3.052191 3.294794 4.283173 5.600200 6.012916 3.980074 7.895953 8.199652 5.330410 2.915888 9.115800 1.106633 9.654054 9.687192 9.907181 10.529852 10.316358 10.924389 11.120042 11.889344 11.700612 11.591958 12.429581 3.785739 6.088535 0.000000 2.101474 4.393171 6.429343 6.504357 4.071828 2.689510 4.036714 5.146414 5.187974 2.823794 7.477321 7.512697 4.214408 3.433902 8.840691 1.100678 8.899982 9.583876 9.578802 9.650098 9.648185 10.899856 10.895418 10.979351 10.977692 11.504712 11.591224 2.315551 4.806237 1.783025 0.000000 2.129934 4.125340 6.699525 7.381530 3.046744 3.296539 4.283306 5.601080 6.015371 3.983949 7.896516 8.201394 5.334132 2.912853 9.115656 1.106622 9.656056 9.911647 9.681769 10.320561 10.529870 11.123488 10.919106 11.704716 11.889780 11.590882 12.431917 3.790898 6.093016 1.803818 1.782877 0.000000 7.601215 5.874745 3.371955 4.533820 8.087838 6.667509 5.483840 4.430991 4.934655 7.027403 2.739180 3.487135 6.254504 7.128857 2.177063 8.991963 3.799131 1.096052 3.436211 4.893747 3.660181 2.178512 3.918726 5.688220 4.668930 3.442661 5.596142 8.061600 6.803881 9.296730 9.253251 9.708522 0.000000 7.592033 5.863286 3.365570 4.538147 8.074838 6.660655 5.475683 4.425844 4.934260 7.023823 2.738986 3.492978 6.253958 7.117461 2.177031 8.982700 3.810658 3.436186 1.096050 3.667807 4.910522 3.918708 2.178538 4.679677 5.706505 3.442672 5.611905 8.058414 6.805812 9.699719 9.243786 9.287122 4.340839 0.000000 8.227413 7.230526 4.537749 3.374339 9.536017 6.954925 6.247690 4.933137 4.439268 6.648795 3.488291 2.739169 5.451913 8.299453 3.796323 9.432550 2.177065 4.889175 3.653727 1.096076 3.436240 5.679137 4.657649 2.178489 3.918794 5.583595 3.442736 7.492414 5.468036 10.247936 9.312346 9.860518 5.396929 3.221290 0.000000 8.224953 7.232644 4.542402 3.367770 9.537512 6.951355 6.247291 4.932986 4.434132 6.641792 3.494468 2.739026 5.443608 8.299887 3.808449 9.428918 2.177039 3.662483 4.906290 3.436222 1.096074 4.669556 5.697942 3.918786 2.178509 5.600224 3.442747 7.483840 5.456827 9.854526 9.308712 10.246050 3.222017 5.414510 4.340869 0.000000 2.700195 3.332073 6.390283 7.978747 1.014174 4.036153 4.277107 5.693362 6.629916 5.276726 7.732716 8.449939 6.445362 2.109189 8.657171 2.736647 9.950554 9.230287 9.223661 10.738220 10.738244 10.265523 10.259611 12.142473 12.142494 10.748278 12.791781 5.516532 7.425165 2.599435 3.836619 2.593835 9.029524 9.017311 10.350149 10.350158 0.000000 3.330302 2.609386 5.514039 7.628790 1.016037 4.297292 3.931128 5.180836 6.397435 5.700784 6.860377 7.822003 6.599685 2.050348 7.545662 4.020497 9.286306 8.041692 8.033884 10.066103 10.067928 8.938025 8.931054 11.450620 11.452216 9.355892 12.088948 6.240019 7.669073 4.028090 5.076565 4.022441 7.933086 7.918833 9.698796 9.702161 1.758479 0.000000 9.758521 7.773194 5.390622 6.769418 9.849631 8.936857 7.637121 6.651449 7.269004 9.411427 4.707612 5.536456 8.648125 9.074672 3.445951 11.187028 5.435961 2.175495 3.918603 6.122951 5.193094 1.095906 3.439181 6.543812 5.682758 2.180268 6.343699 10.472255 9.194533 11.477015 11.553205 11.812728 2.504715 5.014576 6.625285 5.020203 10.836346 9.488217 0.000000 9.751520 7.764712 5.386735 6.772312 9.839161 8.931865 7.631399 6.648117 7.268782 9.408837 4.707541 5.540119 8.647778 9.065901 3.445964 11.179733 5.443931 3.918617 2.175501 5.193900 6.140009 3.439182 1.095906 5.687376 6.563038 2.180274 6.357409 10.469883 9.195982 11.806489 11.545751 11.468534 5.014595 2.504767 5.011356 6.645775 10.826374 9.476523 4.347626 0.000000 10.642282 9.636259 6.776633 5.390595 11.982790 9.324846 8.640733 7.267510 6.657514 8.889940 5.542469 4.707692 7.586769 10.737378 5.442174 11.826816 3.446227 6.127322 5.197777 2.175483 3.918627 6.543733 5.682284 1.095898 3.439285 6.340397 2.180285 9.663498 7.383267 12.613497 11.635687 12.301010 6.633889 5.030655 2.504817 5.014662 12.810093 12.118964 7.300069 5.878609 0.000000 10.640462 9.637866 6.779735 5.386592 11.984006 9.322274 8.640493 7.267451 6.654189 8.884837 5.546329 4.707646 7.580946 10.737753 5.450527 11.824022 3.446237 5.199573 6.144412 3.918634 2.175495 5.688012 6.563178 3.439281 1.095900 6.354815 2.180283 9.657009 7.375150 12.295608 11.632912 12.612742 5.023165 6.654012 5.014672 2.504866 12.810140 12.121658 5.879341 7.323756 4.347667 0.000000 10.681908 8.571935 6.164115 7.655855 10.626288 9.885793 8.519226 7.527856 8.199706 10.409394 5.439092 6.326243 9.633756 9.911138 3.937237 12.143569 6.101684 3.443516 3.443511 6.250496 6.260377 2.181416 2.181417 6.546713 6.556085 1.095916 6.695417 11.498550 10.191573 12.588339 12.553054 12.587006 4.348568 4.348590 6.477445 6.494566 11.640129 10.180828 2.514323 2.514328 6.971159 6.986814 0.000000 11.672837 10.647351 7.664594 6.162995 13.045526 10.316098 9.626011 8.198197 7.533138 9.827865 6.334213 5.439168 8.461125 11.778485 6.111738 12.866605 3.937570 6.259788 6.269173 3.443498 3.443498 6.552016 6.560920 2.181518 2.181519 6.697599 1.095904 10.589918 8.179576 13.507427 12.646870 13.509854 6.491521 6.507753 4.348648 4.348665 13.887555 13.174188 6.976774 6.991655 2.514337 2.514328 7.215717 0.000000 C22H17N5 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 0 334.26889999999975 AuxInfo=1/0/N:16,27,26,24,25,22,23,20,21,18,19,13,10,17,15,9,6,12,11,8,7,14,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2/rA:44NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s6;s3;s4s11;s9s10;s1s2s5;s11;s1;s12;s15;s15;s17;s17;s18;s19;s20;s21;s22s23;s24s25;s10;s13;s16;s16;s16;s18;s19;s20;s21;s5;s5;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3553991 0.1074778 0.0877677 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= 19306 NPrTT= 100299 LenC2= 15786 LenP2D= 49033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.93D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 290 290 290 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1120.47814249699 -1120.54403694958 -0.065894452592 -1120.73901463031 -0.194977680731 -1120.74034048422 -0.001325853916 -1120.81065037668 -0.070309892459 -1120.81459958425 -0.003949207568 -1120.81513746912 -0.000537884872 -1120.81522047195 -0.000083002826 -1120.81523233348 -0.000011861534 -1120.81511972299 0.000112610488 -1120.81513843587 -0.000018712876 -1120.81512563164 0.000012804236 -1120.81513975897 -0.000014127332 -1120.81514034351 -0.000000584548 -1120.81514034574 -0.000000002224 -1120.81514034607 -0.000000000328 -1120.81514034614 -0.000000000070 -1120.81514034617 -0.000000000029 -1120.81514035 18 1.115285892399e+03 -6.997160511971e+03 2.565907280799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 1.01D+03 1.75D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.72D+02 2.96D+00. 132 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.16D+00 8.25D-02. 132 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.00D-03 2.65D-03. 110 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 3.06D-07 6.27D-05. 21 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.24D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 6.79D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.986 0.547 253.526 -0.041 -0.199 183.036 755.312 5.163 516.379 -0.148 -0.622 385.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7260.100S Fri Sep 1 03:28:16 2017 -14.06507 -14.03164 -13.99972 -13.99727 -13.98026 -10.00586 -9.96308 -9.94697 -9.94269 -9.94247 -9.93946 -9.93732 -9.92914 -9.91992 -9.90793 -9.90621 -9.90303 -9.89874 -9.89852 -9.89832 -9.89792 -9.89791 -9.89710 -9.89688 -9.89668 -9.89626 -9.89625 -0.95285 -0.88945 -0.84956 -0.82820 -0.81950 -0.77543 -0.76476 -0.75846 -0.70965 -0.68103 -0.67935 -0.66616 -0.66415 -0.66045 -0.65364 -0.60238 -0.59141 -0.55897 -0.54894 -0.53866 -0.53452 -0.52819 -0.52263 -0.50677 -0.49512 -0.47645 -0.46984 -0.46001 -0.45159 -0.44251 -0.43806 -0.42059 -0.40721 -0.40351 -0.39724 -0.39434 -0.39220 -0.38728 -0.38272 -0.37252 -0.36953 -0.36586 -0.36321 -0.35849 -0.34864 -0.33600 -0.31612 -0.31107 -0.30994 -0.30307 -0.29808 -0.29383 -0.29280 -0.28734 -0.26049 -0.24486 -0.23405 -0.22132 -0.21990 -0.21679 -0.21287 -0.20840 -0.20410 -0.18003 -0.17522 -0.08557 -0.04689 -0.03505 -0.03323 -0.02315 -0.02060 -0.01527 0.02338 0.02986 0.04460 0.06113 0.08532 0.09213 0.09476 0.10126 0.10379 0.10549 0.11299 0.11326 0.13404 0.13641 0.13691 0.14202 0.14540 0.14999 0.15188 0.15283 0.15948 0.16294 0.16739 0.17308 0.18291 0.18625 0.19339 0.19641 0.20484 0.20707 0.21410 0.21609 0.22382 0.23116 0.23825 0.23847 0.24076 0.24635 0.25981 0.26138 0.26593 0.27260 0.27658 0.28165 0.28342 0.28510 0.29153 0.30149 0.30508 0.30791 0.31902 0.31970 0.31995 0.32576 0.33249 0.33765 0.34006 0.34236 0.34269 0.35665 0.36262 0.36510 0.36721 0.36772 0.37172 0.37798 0.37895 0.38101 0.38203 0.38398 0.38726 0.39342 0.39583 0.39807 0.41014 0.41397 0.42167 0.42330 0.42420 0.42677 0.43061 0.43241 0.43641 0.43822 0.45650 0.45774 0.46830 0.47331 0.47546 0.47880 0.48137 0.48670 0.50621 0.51200 0.51934 0.52928 0.53888 0.54680 0.55032 0.55721 0.56456 0.56685 0.60583 0.60883 0.61448 0.61962 0.62404 0.62656 0.62820 0.63635 0.63643 0.63869 0.64958 0.65759 0.66223 0.66878 0.69495 0.70288 0.70347 0.71317 0.72090 0.74214 0.74294 0.74839 0.75641 0.77189 0.77605 0.79032 0.80533 0.83636 0.85397 0.86924 0.88565 0.90016 0.91277 0.91391 0.92604 0.93142 0.93321 0.93624 0.95235 0.95620 0.96767 0.98738 0.99823 1.00927 1.03157 1.04023 1.04897 1.06674 1.06903 1.08282 1.09428 1.10463 1.11565 1.12269 1.14704 1.15433 1.16911 1.17426 1.19873 1.20725 1.21956 1.24060 1.25853 1.26522 1.28216 1.29691 1.35083 1.35662 1.37318 1.42721 1.43345 1.50396 1.51508 1.52942 1.53295 1.57780 22.27491 22.34892 22.44006 22.46269 22.51661 22.52026 22.55875 22.57109 22.58730 22.58852 22.60776 22.62360 22.65440 22.66886 22.67428 22.68117 22.68742 22.72378 22.73012 22.78095 22.79259 22.80501 31.45253 31.50201 31.55593 31.57592 31.59046 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 N N N N N C C 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 -0.230345 -0.044494 0.088911 0.039237 -0.627270 0.353439 -0.083454 -0.046622 0.012246 -0.367804 -0.077984 -0.081242 -0.363393 0.121934 0.355556 -0.663342 0.355926 -0.375854 -0.376381 -0.376776 -0.377376 -0.231248 -0.231236 -0.230965 -0.230936 -0.241123 -0.241031 0.227856 0.260585 0.243041 0.251265 0.242877 0.229887 0.230253 0.230455 0.230811 0.329024 0.346473 0.224160 0.224146 0.224635 0.224612 0.225472 0.226077 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 N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.230345 -0.044494 0.088911 0.039237 0.048227 0.353439 -0.083454 -0.046622 0.012246 -0.139948 -0.077984 -0.081242 -0.102809 0.121934 0.355556 0.073841 0.355926 -0.145967 -0.146128 -0.146321 -0.146565 -0.007088 -0.007090 -0.006330 -0.006324 -0.015651 -0.014954 0.00000 2.54773123e+00 -1.61819139e-01 -2.56045270e-05 4.37986228e+02 5.47482168e-01 2.53525696e+02 -4.12137301e-02 -1.98738567e-01 1.83035968e+02 -73.7020 -53.0434 -33.2373 -0.0005 0.0006 0.0009 2.6677 5.5148 7.1872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.6496 -53.0372 -33.1402 24.1011 45.0508 45.3542 61.9536 88.3800 108.7366 140.1150 160.4062 164.8955 208.0327 209.9573 224.9208 240.6771 270.9760 281.0749 297.4727 315.6476 369.5110 393.9209 395.9620 401.7294 431.9409 437.3189 458.2133 509.2136 521.9937 545.4582 563.9395 564.4382 574.6450 609.8513 611.8699 619.3523 636.8768 655.6739 665.4088 690.8207 692.7236 700.5525 701.6579 712.2822 766.4839 768.8335 775.4723 802.5746 803.7369 841.4248 845.3821 850.4341 851.7901 918.0253 918.3093 930.6906 946.5962 969.8714 972.5081 985.6408 988.7811 990.1268 991.2103 992.8272 1014.9024 1021.0911 1030.5072 1063.3144 1078.1800 1078.3994 1086.9944 1120.0210 1132.1069 1170.6977 1171.3018 1171.6677 1185.9925 1188.3714 1200.5749 1237.7080 1242.6486 1270.7604 1309.8168 1311.2109 1317.1745 1326.4040 1362.2242 1370.0359 1371.5523 1393.7735 1401.8793 1418.7735 1428.3184 1428.8994 1458.5011 1467.3475 1475.2953 1482.3579 1484.2403 1489.3931 1505.9968 1555.2465 1582.3325 1585.6674 1586.1498 1597.1449 1614.5185 1614.8498 1640.6003 2973.1421 3048.5720 3111.7179 3120.1522 3120.8186 3124.9434 3127.1691 3133.7887 3137.0593 3138.7653 3146.9029 3148.3933 3162.6558 3163.2091 3171.9437 3576.8719 3724.9023 1.0709 3.8789 3.7089 5.5434 4.3545 5.3782 5.3251 2.9603 5.2980 1.7884 5.1712 5.3201 2.2422 5.9635 4.9601 3.9339 7.0670 3.1826 4.8364 4.5521 5.0623 2.7929 2.7994 4.7016 6.3429 6.7644 1.1799 3.7603 8.3971 5.2076 3.6170 5.0464 7.5219 4.3806 6.4190 6.5824 8.5188 5.1703 4.3433 10.3123 5.7661 1.6366 1.9066 3.8782 2.1379 9.3829 2.3981 1.8384 5.2720 4.7376 1.2657 1.2477 4.2383 1.5509 1.4419 4.4402 1.3253 1.3977 1.3909 3.8703 5.7272 4.4073 1.4435 1.3270 2.7125 2.9072 2.0287 2.4520 1.6007 1.6014 3.2393 1.3098 1.5522 1.9360 1.0528 1.0523 1.1162 1.1166 4.7453 5.3856 5.8827 3.2497 1.3635 1.3657 4.4127 4.7807 5.2773 7.2188 6.6160 3.1155 4.4999 3.0230 2.2056 2.2248 1.7317 4.8888 1.0406 3.1137 1.1517 2.7300 8.3482 2.5865 6.1387 6.0420 6.0445 2.9447 6.2122 5.8561 2.5998 1.0367 1.1023 1.0965 1.0842 1.0842 1.0876 1.0876 1.0891 1.0924 1.0925 1.0969 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