Gaussian 09 GINC-KIMIK2078 CBGUSER 000256470 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2327999999998 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,15,16,23,24,11,12,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.2,24.2/rA:44NNNNN2N2CCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s7;s8;;;s1s13;s2s14;s3s9s13;s4s10s14;s11;s12s19;s11;s12s21;s3s5;s4s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s19;s20;s21;s22;s3;s4;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4904.inp" -scrdir="/scratch/" chk=000256470.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 000256470 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 13 13 14 14 14 14 15 15 16 16 19 19 20 21 21 22 23 24 7 15 35 8 16 36 17 23 41 18 24 42 9 23 10 24 9 11 25 10 12 26 17 18 19 21 20 22 15 17 27 28 16 18 29 30 31 32 33 34 20 37 38 22 39 40 43 44 1.5102 1.4943 1.0248 1.5102 1.4943 1.0248 1.3986 1.4156 1.0001 1.3986 1.4156 1.0001 1.3939 1.3518 1.3939 1.3518 1.4987 1.5206 1.1267 1.4987 1.5206 1.1267 1.4039 1.4039 1.4021 1.4017 1.4017 1.4021 1.549 1.4802 1.105 1.113 1.549 1.4802 1.105 1.113 1.1117 1.1114 1.1117 1.1114 1.3965 1.0882 1.0907 1.3965 1.0907 1.0882 1.0774 1.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 7 15 8 8 16 17 17 23 18 18 24 9 10 1 1 1 9 9 11 2 2 2 10 10 12 5 5 7 6 6 8 7 7 19 8 8 20 15 15 15 17 17 27 16 16 16 18 18 29 1 1 1 13 13 31 2 2 2 14 14 33 3 3 9 4 4 10 11 11 20 12 12 19 11 11 22 12 12 21 3 3 5 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 15 35 35 16 36 36 23 41 41 24 42 42 23 24 9 11 25 11 25 25 10 12 26 12 26 26 7 17 17 8 18 18 19 21 21 20 22 22 17 27 28 27 28 28 18 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 9 13 13 10 14 14 20 37 37 19 38 38 22 39 39 21 40 40 5 43 43 6 44 44 114.6184 108.9751 110.0295 114.6184 108.9751 110.0294 106.4081 126.3016 127.2802 106.408 126.3015 127.2803 106.0723 106.0722 109.4353 107.6279 111.2131 111.485 107.6139 109.4948 109.4352 107.6278 111.2131 111.4851 107.6138 109.4948 126.3982 110.2223 123.3553 126.3982 110.2223 123.3552 119.3578 120.9467 119.6926 120.9466 119.3578 119.6927 107.4607 110.344 109.5147 112.7271 109.782 106.9977 107.4608 110.3441 109.5148 112.727 109.7819 106.9977 109.8886 113.2112 107.4397 109.2929 109.4558 107.4599 109.8887 113.2111 107.4397 109.293 109.4558 107.4599 106.3625 129.2619 124.3609 106.3625 129.2618 124.361 120.106 120.269 119.6122 120.1878 119.48 120.332 120.1878 119.48 120.332 120.106 120.269 119.6123 110.9279 123.1686 125.9035 110.928 123.1685 125.9034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 15 15 15 35 35 35 7 7 7 35 35 35 16 16 16 36 36 36 8 8 8 36 36 36 23 23 41 41 17 17 41 41 24 24 42 42 18 18 42 42 23 23 9 9 24 24 10 10 1 1 11 11 25 25 1 1 9 9 25 25 2 2 12 12 26 26 2 2 10 10 26 26 5 5 7 7 6 6 8 8 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 17 17 17 27 27 27 28 28 28 15 15 27 27 28 28 18 18 18 29 29 29 30 30 30 16 16 29 29 30 30 11 11 37 37 11 11 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 9 9 23 23 10 10 24 24 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 22 22 22 22 9 11 25 9 11 25 13 31 32 13 31 32 10 12 26 10 12 26 14 33 34 14 33 34 9 13 9 13 5 43 5 43 10 14 10 14 6 44 6 44 7 17 3 43 8 18 4 44 5 17 5 17 5 17 19 21 19 21 19 21 6 18 6 18 6 18 20 22 20 22 20 22 3 13 3 13 4 14 4 14 20 37 20 37 22 39 22 39 19 38 19 38 21 40 21 40 1 31 32 1 31 32 1 31 32 3 9 3 9 3 9 2 33 34 2 33 34 2 33 34 4 10 4 10 4 10 12 38 12 38 12 40 12 40 -40.3558 -161.6641 78.4055 -164.1323 74.5593 -45.371 65.6922 -56.8171 -175.3006 -171.0956 66.3951 -52.0884 -40.3563 -161.6648 78.4049 -164.1327 74.5589 -45.3715 65.6923 -56.817 -175.3006 -171.0956 66.3951 -52.0884 -0.293 178.3384 178.615 -2.7536 -0.2403 179.6791 -179.1343 0.7851 -0.2925 178.339 178.6156 -2.7529 -0.2416 179.6793 -179.1356 0.7852 -179.1084 -0.8619 0.6717 -179.245 -179.1091 -0.8632 0.6732 -179.245 -174.4355 7.5346 -55.4887 126.4814 64.5939 -113.436 -137.9379 42.676 102.0437 -77.3424 -16.9241 163.6898 -174.4354 7.5352 -55.4887 126.4819 64.594 -113.4354 42.6774 -137.9363 -77.3409 102.0454 163.6913 -16.9224 0.7198 -177.9966 179.03 0.3136 0.7202 -177.9962 179.0299 0.3135 179.5442 -1.7604 -1.0619 177.6335 -179.1168 0.7539 1.4992 -178.6302 -179.1166 0.7542 1.4991 -178.6301 179.544 -1.7607 -1.0619 177.6334 -51.9875 72.8113 -169.75 -175.2569 -50.4581 66.9806 67.2144 -167.9868 -50.5481 -156.551 21.8582 -34.7561 143.6531 84.4184 -97.1725 -51.9871 72.8117 -169.7495 -175.2565 -50.4576 66.9811 67.2148 -167.9864 -50.5477 -156.5515 21.8577 -34.7566 143.6527 84.4178 -97.173 -0.4371 179.6933 -179.1411 0.9893 -0.4371 -179.141 179.6933 0.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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= 17020 NPrTT= 87300 LenC2= 14158 LenP2D= 44358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.60D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00436 0.00494 0.00562 0.00670 0.00742 0.01087 0.01204 0.01211 0.01259 0.01408 0.01468 0.01481 0.01557 0.01590 0.01593 0.01645 0.01768 0.01817 0.01878 0.02080 0.02088 0.02092 0.02103 0.02110 0.02161 0.02217 0.02801 0.03526 0.04200 0.04310 0.04478 0.05221 0.05416 0.05543 0.05603 0.05741 0.05870 0.06058 0.06207 0.06237 0.06859 0.06948 0.08160 0.08171 0.08446 0.08539 0.08771 0.08819 0.09983 0.10151 0.12121 0.12148 0.14358 0.14398 0.15829 0.15995 0.15998 0.16000 0.16000 0.16000 0.16007 0.16068 0.18622 0.18865 0.19462 0.19911 0.22001 0.22413 0.22700 0.22967 0.23176 0.23691 0.24029 0.24210 0.24784 0.24996 0.25341 0.27155 0.27321 0.27708 0.30030 0.30311 0.30343 0.30893 0.30927 0.31074 0.31920 0.32096 0.32197 0.32285 0.32381 0.32425 0.32448 0.32486 0.33000 0.33131 0.33139 0.33845 0.34244 0.34727 0.34776 0.34997 0.35026 0.36269 0.36304 0.38114 0.38475 0.40692 0.41621 0.41707 0.41878 0.43154 0.43577 0.43899 0.44053 0.45101 0.45582 0.45650 0.45891 0.46148 0.47521 0.47672 0.48377 0.52696 0.53556 RFO step: Lambda=-7.13039999D-09. 1 2 0.00077271 0.00000023 0.00000011 0.00000002 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 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.81388 2.79113 1.93814 2.81388 2.79113 1.93814 2.65118 2.63988 1.92598 2.65118 2.63988 1.92598 2.65381 2.54409 2.65381 2.54409 2.86495 2.89791 2.11616 2.86495 2.89791 2.11616 2.63532 2.63532 2.67451 2.67544 2.67544 2.67451 2.93833 2.83678 2.09466 2.09264 2.93833 2.83678 2.09466 2.09264 2.11328 2.08819 2.11328 2.08819 2.66652 2.07305 2.06899 2.66652 2.06899 2.07305 2.05486 2.05486 2.03562 1.95297 1.98613 2.03562 1.95297 1.98613 1.87432 2.20263 2.20624 1.87432 2.20263 2.20624 1.83378 1.83377 1.86719 1.92930 1.95157 1.97200 1.87537 1.86909 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2.66652 2.06899 2.07304 2.05486 2.05486 2.03561 1.95303 1.98616 2.03561 1.95302 1.98616 1.87430 2.20264 2.20624 1.87430 2.20264 2.20624 1.83376 1.83376 1.86721 1.92937 1.95150 1.97202 1.87533 1.86910 1.86721 1.92936 1.95150 1.97202 1.87533 1.86910 2.19378 1.93905 2.15030 2.19378 1.93905 2.15030 2.09753 2.11238 2.07316 2.11238 2.09753 2.07316 1.85099 1.91558 1.90805 1.95919 1.94553 1.88416 1.85099 1.91558 1.90805 1.95919 1.94553 1.88416 1.91688 1.97285 1.88878 1.88794 1.91699 1.87981 1.91688 1.97285 1.88878 1.88794 1.91699 1.87981 1.83411 2.25316 2.19508 1.83411 2.25316 2.19508 2.10755 2.08356 2.09196 2.10245 2.06889 2.11181 2.10245 2.06889 2.11181 2.10755 2.08356 2.09196 1.94349 2.14822 2.19147 1.94349 2.14822 2.19147 -0.77313 -2.92695 1.27558 -3.10281 1.02655 -1.05410 1.19709 -0.91305 -2.99350 -2.77136 1.40169 -0.67877 -0.77314 -2.92696 1.27557 -3.10282 1.02655 -1.05411 1.19709 -0.91305 -2.99350 -2.77136 1.40168 -0.67877 -0.00712 3.09205 3.13229 -0.05172 0.00054 3.13943 -3.13886 0.00003 -0.00712 3.09206 3.13229 -0.05172 0.00054 3.13943 -3.13886 0.00003 3.14158 -0.01100 0.00623 -3.13258 3.14158 -0.01100 0.00623 -3.13258 -2.99966 0.15418 -0.87243 2.28141 1.18538 -1.94396 -2.55352 0.60454 1.63777 -1.48736 -0.42368 2.73438 -2.99964 0.15419 -0.87242 2.28142 1.18539 -1.94395 0.60461 -2.55345 -1.48728 1.63784 2.73445 -0.42361 0.01130 -3.08971 -3.14096 0.04122 0.01130 -3.08972 -3.14095 0.04121 -3.12516 -0.00044 0.00033 3.12505 3.13256 -0.01686 0.00721 3.14097 3.13256 -0.01686 0.00721 3.14097 -3.12516 -0.00044 0.00033 3.12505 -0.85099 1.30957 -2.92632 -2.97105 -0.81048 1.23681 1.24863 -2.87399 -0.82670 -2.78215 0.30895 -0.69033 2.40077 1.42595 -1.76613 -0.85099 1.30958 -2.92631 -2.97104 -0.81048 1.23681 1.24863 -2.87399 -0.82670 -2.78216 0.30895 -0.69035 2.40076 1.42594 -1.76614 -0.00760 -3.14117 -3.13224 0.01738 -0.00760 -3.13224 -3.14117 0.01737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.004181 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.540140e-08 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 13 13 14 14 14 14 15 15 16 16 19 19 20 21 21 22 23 24 7 15 35 8 16 36 17 23 41 18 24 42 9 23 10 24 9 11 25 10 12 26 17 18 19 21 20 22 15 17 27 28 16 18 29 30 31 32 33 34 20 37 38 22 39 40 43 44 1.489 1.477 1.0256 1.489 1.477 1.0256 1.4029 1.397 1.0192 1.4029 1.397 1.0192 1.4043 1.3463 1.4043 1.3463 1.5161 1.5335 1.1198 1.5161 1.5335 1.1198 1.3945 1.3945 1.4153 1.4158 1.4158 1.4153 1.5549 1.5012 1.1084 1.1074 1.5549 1.5012 1.1084 1.1074 1.1183 1.105 1.1183 1.105 1.4111 1.097 1.0949 1.4111 1.0949 1.097 1.0874 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 7 15 8 8 16 17 17 23 18 18 24 9 10 1 1 1 9 9 11 2 2 2 10 10 12 5 5 7 6 6 8 7 7 19 8 8 20 15 15 15 17 17 27 16 16 16 18 18 29 1 1 1 13 13 31 2 2 2 14 14 33 3 3 9 4 4 10 11 11 20 12 12 19 11 11 22 12 12 21 3 3 5 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 15 35 35 16 36 36 23 41 41 24 42 42 23 24 9 11 25 11 25 25 10 12 26 12 26 26 7 17 17 8 18 18 19 21 21 20 22 22 17 27 28 27 28 28 18 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 9 13 13 10 14 14 20 37 37 19 38 38 22 39 39 21 40 40 5 43 43 6 44 44 116.6326 111.8967 113.7969 116.6324 111.8967 113.7969 107.3904 126.2013 126.4081 107.3904 126.2014 126.4081 105.0676 105.0676 106.982 110.541 111.8166 112.9875 107.4506 107.0911 106.982 110.5408 111.8167 112.9876 107.4506 107.0912 125.6946 111.1001 123.2022 125.6946 111.1001 123.2022 120.1814 121.0286 118.7834 121.0284 120.1816 118.7834 106.0557 109.7505 109.3273 112.254 111.4707 107.952 106.0558 109.7504 109.3273 112.254 111.4706 107.952 109.8297 113.0392 108.2189 108.1694 109.8355 107.7038 109.8298 113.0391 108.2189 108.1694 109.8354 107.7037 105.0855 129.0972 125.77 105.0855 129.0972 125.77 120.7538 119.3795 119.8597 120.4615 118.5401 120.9968 120.4614 118.5401 120.9968 120.7538 119.3795 119.8596 111.3523 123.0838 125.5636 111.3523 123.0838 125.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 15 15 15 35 35 35 7 7 7 35 35 35 16 16 16 36 36 36 8 8 8 36 36 36 23 23 41 41 17 17 41 41 24 24 42 42 18 18 42 42 23 23 9 9 24 24 10 10 1 1 11 11 25 25 1 1 9 9 25 25 2 2 12 12 26 26 2 2 10 10 26 26 5 5 7 7 6 6 8 8 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 17 17 17 27 27 27 28 28 28 15 15 27 27 28 28 18 18 18 29 29 29 30 30 30 16 16 29 29 30 30 11 11 37 37 11 11 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 9 9 23 23 10 10 24 24 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 22 22 22 9 11 25 9 11 25 13 31 32 13 31 32 10 12 26 10 12 26 14 33 34 14 33 34 9 13 9 13 5 43 5 43 10 14 10 14 6 44 6 44 7 17 3 43 8 18 4 44 5 17 5 17 5 17 19 21 19 21 19 21 6 18 6 18 6 18 20 22 20 22 20 22 3 13 3 13 4 14 4 14 20 37 20 37 22 39 22 39 19 38 19 38 21 40 21 40 1 31 32 1 31 32 1 31 32 3 9 3 9 3 9 2 33 34 2 33 34 2 33 34 4 10 4 10 4 10 12 38 12 38 12 40 12 -44.3047 -167.7053 73.082 -177.78 58.8194 -60.3933 68.5873 -52.315 -171.5159 -158.7946 80.3031 -38.8978 -44.3053 -167.7058 73.0814 -177.7805 58.8191 -60.3938 68.5874 -52.3149 -171.5158 -158.7947 80.303 -38.8979 -0.4056 177.1703 179.4678 -2.9563 0.0295 179.8779 -179.8436 0.0048 -0.4055 177.1707 179.4678 -2.956 0.0294 179.8778 -179.8436 0.0048 179.9943 -0.6289 0.3574 -179.4865 179.9941 -0.6288 0.3574 -179.4865 -171.8523 8.8424 -49.977 130.7178 67.9274 -111.3778 -146.2827 34.6629 93.8653 -85.1891 -24.2493 156.6964 -171.8515 8.8431 -49.9764 130.7182 67.9282 -111.3772 34.6671 -146.2787 -85.1847 93.8695 156.7006 -24.2451 0.6453 -177.0361 -179.9595 2.3591 0.6453 -177.0364 -179.9594 2.359 -179.0547 -0.0191 0.0207 179.0564 179.4767 -0.9798 0.4094 179.9529 179.4766 -0.9801 0.4094 179.9527 -179.0546 -0.0189 0.0208 179.0565 -48.7506 75.0435 -167.658 -170.2204 -46.4263 70.8722 71.5522 -164.6537 -47.3553 -159.4192 17.6957 -39.5709 137.544 81.6812 -101.2039 -48.7502 75.0438 -167.6577 -170.2201 -46.4261 70.8724 71.5525 -164.6534 -47.355 -159.42 17.6953 -39.5716 137.5437 81.6804 -101.2043 -0.4336 -179.9656 -179.4647 1.0034 -0.4337 -179.4648 -179.9658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2327999999998 AuxInfo=1/0/N:19,20,21,22,13,14,15,16,23,24,11,12,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.2,24.2/rA:44NNNNN2N2CCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s7;s8;;;s1s13;s2s14;s3s9s13;s4s10s14;s11;s12s19;s11;s12s21;s3s5;s4s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s19;s20;s21;s22;s3;s4;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.080646 0.000000 4.166421 9.298673 0.000000 9.298687 4.166420 9.770131 0.000000 3.803547 7.489555 2.279973 7.985894 0.000000 7.489570 3.803547 7.985890 2.279973 6.461349 0.000000 1.510225 6.462506 3.687962 8.295090 2.582261 6.644699 0.000000 6.462511 1.510225 8.295079 3.687962 6.644689 2.582262 5.845508 0.000000 2.456219 7.374593 2.243432 8.506871 1.393877 6.797354 1.498673 6.558712 0.000000 7.374603 2.456219 8.506864 2.243431 6.797348 1.393877 6.558717 1.498675 6.999143 0.000000 2.446179 4.996943 4.611826 6.914217 3.126015 5.266917 1.520575 4.325082 2.495487 5.079394 0.000000 4.996947 2.446178 6.914205 4.611830 5.266905 3.126019 4.325082 1.520575 5.079388 2.495491 2.804650 0.000000 2.491430 9.101347 2.601386 10.575890 3.715189 8.613075 3.063454 8.222630 2.550972 8.863022 4.230054 6.776222 0.000000 9.101360 2.491431 10.575893 2.601388 8.613080 3.715191 8.222642 3.063455 8.863030 2.550974 6.776234 4.230062 10.889355 0.000000 1.494276 8.567233 3.781707 10.602376 4.156223 8.744051 2.528596 7.905814 2.800149 8.748101 3.795714 6.433233 1.549030 10.541537 0.000000 8.567234 1.494275 10.602366 3.781711 8.744043 4.156225 7.905811 2.528595 8.748096 2.800151 6.433231 3.795714 10.541525 1.549030 10.050650 0.000000 2.789629 8.552546 1.398556 9.598308 2.294883 7.744819 2.555469 7.635297 1.403854 8.078620 3.653017 6.183332 1.480203 10.094215 2.442635 9.937463 0.000000 8.552557 2.789627 9.598306 1.398557 7.744820 2.294883 7.635306 2.555468 8.078624 1.403853 6.183341 3.653021 10.094211 1.480205 9.937471 2.442636 9.232871 0.000000 3.644293 4.207201 5.550372 6.174012 3.633044 4.917580 2.523628 3.825428 3.427806 4.494493 1.402144 2.425587 5.491411 5.797753 4.972013 5.576171 4.757867 5.371458 0.000000 4.768612 2.873282 6.632423 4.987737 4.703315 3.899982 3.811794 2.543408 4.634725 3.231217 2.424992 1.401682 6.640700 4.433558 6.177184 4.203325 5.917051 4.055245 1.396499 0.000000 2.873277 4.768601 4.987751 6.632447 3.900000 4.703343 2.543410 3.811794 3.231230 4.634741 1.401683 2.424991 4.433551 6.640711 4.203319 6.177177 4.055252 5.917066 2.424417 2.797057 0.000000 4.207199 3.644283 6.174018 5.550397 4.917589 3.633075 3.825429 2.523629 4.494499 3.427825 2.425588 1.402145 5.797743 5.491422 5.576167 4.972007 5.371460 4.757883 2.798643 2.424417 1.396499 0.000000 4.591856 8.673416 1.415614 8.805008 1.351768 7.220897 3.652079 7.712545 2.193959 7.752380 4.318929 6.387548 3.708124 9.699828 4.578268 9.893754 2.253537 8.717764 4.952372 5.959812 4.867455 5.895230 0.000000 8.673423 4.591853 8.804997 1.415613 7.220887 1.351768 7.712546 3.652078 7.752377 2.193957 6.387550 4.318928 9.699817 3.708124 9.893755 4.578272 8.717755 2.253535 5.895208 4.867426 5.959836 4.952399 7.903689 0.000000 2.186697 6.699262 4.235392 8.658057 2.913697 7.231099 1.126708 6.302461 2.130121 7.016072 2.173731 4.809674 3.738747 8.398170 2.971305 8.117192 3.217113 7.954807 2.610568 3.997896 3.445986 4.587061 4.051775 8.219230 0.000000 6.699269 2.186698 8.658049 4.235389 7.231092 2.913698 6.302464 1.126708 7.016069 2.130121 4.809676 2.173733 8.398160 3.738741 8.117196 2.971299 7.954800 3.217108 4.587063 3.445987 3.997894 2.610566 8.219233 4.051778 6.886818 0.000000 3.451223 10.195954 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4.264764 7.075037 2.180076 11.205853 1.118299 10.707315 2.792074 10.550440 5.241591 6.576925 4.990609 6.376265 4.690377 10.449857 2.781524 8.891121 2.424734 3.084777 12.297689 11.110779 0.000000 2.103133 9.355873 4.718530 11.348741 5.246647 9.350734 3.440499 8.577118 3.859801 9.463342 4.585774 7.129698 2.191990 11.446208 1.105024 10.813491 3.404484 10.729320 5.817872 6.972795 4.813495 6.156345 5.616927 10.546981 3.843255 8.643159 2.601641 2.444176 12.499279 11.520389 1.795339 0.000000 9.237132 2.173698 11.153451 3.997970 9.350620 4.270923 8.597949 2.797044 9.403561 3.035656 7.075030 4.264758 11.205845 2.180076 10.707313 1.118299 10.550434 2.792080 6.376268 4.990616 6.576910 5.241572 10.449861 4.690390 8.891109 2.781515 12.297682 11.110764 2.424732 3.084777 11.220952 11.159803 0.000000 9.355872 2.103133 11.348736 4.718533 9.350733 5.246649 8.577112 3.440499 9.463336 3.859802 7.129693 4.585772 11.446202 2.191990 10.813490 1.105024 10.729313 3.404485 6.156357 4.813514 6.972776 5.817849 10.546980 5.616930 8.643147 3.843252 12.499274 11.520375 2.601642 2.444175 11.159805 11.329011 1.795339 0.000000 1.025620 7.123522 5.130924 9.519214 4.625031 7.648573 2.099577 6.484005 3.334920 7.520087 2.712728 5.052064 3.380481 9.311709 2.110898 8.589445 3.755721 8.738918 3.825576 4.863041 3.027802 4.258313 5.500094 8.891062 2.498484 6.603841 4.252717 3.635121 10.368206 9.378368 2.652590 2.334586 8.974066 9.045710 0.000000 7.123516 1.025620 9.519203 5.130924 7.648565 4.625030 6.483993 2.099577 7.520076 3.334920 5.052053 2.712722 9.311698 3.380482 8.589440 2.110898 8.738905 3.755721 4.258335 3.027840 4.863003 3.825532 8.891054 5.500092 6.603823 2.498488 10.368197 9.378350 4.252718 3.635125 8.974063 9.045706 2.652589 2.334588 6.752742 0.000000 4.071113 4.923529 5.541759 6.935424 3.470577 5.831677 2.749400 4.742667 3.502182 5.407585 2.174821 3.445558 5.776557 6.532149 5.184042 6.268700 4.883373 6.165449 1.097010 2.176211 3.430692 3.909668 4.811203 6.722596 2.385653 5.546678 6.629065 6.323472 7.637477 6.194105 5.163528 6.050776 7.077100 6.616700 4.197130 4.880170 0.000000 5.847632 2.569591 7.406931 4.905377 5.296577 4.253588 4.742049 2.752052 5.488832 3.381729 3.453337 2.164335 7.726283 4.047033 7.194392 3.794648 6.837815 3.895170 2.186559 1.094861 3.913455 3.422871 6.559315 5.044232 4.719230 3.765633 8.705687 8.016028 5.150612 3.759830 7.403305 7.930570 4.681898 4.178671 5.798639 2.785177 2.521165 0.000000 2.569555 5.847611 4.905480 7.407000 4.253691 5.296650 2.752056 4.742052 3.381799 5.488875 2.164334 3.453337 4.047062 7.726303 3.794629 7.194378 3.895240 6.837859 3.422871 3.913455 1.094861 2.186560 5.044351 6.559398 3.765618 4.719222 5.150639 3.759857 8.705705 8.016057 4.681880 4.178627 7.403284 7.930543 2.785096 5.798589 4.326455 5.008271 0.000000 4.923514 4.071085 6.935501 5.541854 5.831760 3.470698 4.742670 2.749402 5.407632 3.502251 3.445558 2.174820 6.532167 5.776582 6.268691 5.184024 6.165495 4.883435 3.909668 3.430692 2.176211 1.097010 6.722693 4.811325 5.546666 2.385630 7.637495 6.194119 6.629087 6.323504 7.077091 6.616675 5.163501 6.050742 4.880129 4.197065 5.006588 4.326455 2.521166 0.000000 4.881061 10.289509 1.019183 10.446093 3.242271 8.716995 4.634421 9.272423 3.211040 9.375511 5.618749 7.917376 2.971827 11.512202 4.350479 11.568681 2.167024 10.424981 6.514006 7.602838 6.024186 7.191152 2.163411 9.434551 5.173407 9.667424 2.936404 3.328404 12.506399 11.449077 4.554487 5.150326 12.050882 12.305961 5.902572 10.484043 6.559859 8.400928 5.665449 7.714095 0.000000 10.289515 4.881061 10.446094 1.019183 8.717002 3.242271 9.272423 4.634421 9.375511 3.211041 7.917375 5.618750 11.512198 2.971828 11.568684 4.350484 10.424978 2.167025 7.191103 6.024130 7.602883 6.514059 9.434558 2.163412 9.667418 5.173406 12.506395 11.449068 2.936411 3.328396 12.050884 12.305966 4.554499 5.150329 10.484054 5.902572 7.714013 5.665345 8.401000 6.559954 11.190357 0.000000 5.618522 9.122712 2.189132 8.800417 2.167418 7.479175 4.675073 8.252020 3.242450 8.093962 5.222144 7.038279 4.726403 9.939228 5.653627 10.265074 3.296879 8.896529 5.590121 6.498323 5.865494 6.741589 1.087384 7.951861 5.012711 8.889961 5.040265 5.203123 10.900093 9.721534 5.714463 6.679343 10.884896 10.972986 6.571329 9.483247 5.468130 7.047936 5.961547 7.426354 2.597039 9.412780 0.000000 9.122711 5.618520 8.800407 2.189132 7.479170 2.167418 8.252010 4.675072 8.093951 3.242450 7.038269 5.222139 9.939215 4.726404 10.265068 5.653632 8.896516 3.296879 6.741516 5.865414 6.498381 5.590192 7.951857 1.087384 8.889946 5.012715 10.900077 9.721519 5.040270 5.203117 10.884888 10.972985 5.714479 6.679346 9.483253 6.571327 7.426239 5.961415 7.048035 5.468268 9.412768 2.597039 7.916012 0.000000 0.5499648 0.1074573 0.0979417 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= 268 268 268 268 269 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 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 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= 17020 NPrTT= 87300 LenC2= 14086 LenP2D= 44034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1024.70973490613 -1024.74922761946 -0.039492713335 -1024.94617884417 -0.196951224704 -1024.96454728328 -0.018368439114 -1025.02779715375 -0.063249870468 -1025.03004863807 -0.002251484323 -1025.03013619820 -0.000087560130 -1025.03018268575 -0.000046487555 -1025.03003029647 0.000152389283 -1025.03003526267 -0.000004966202 -1025.03003470652 0.000000556149 -1025.03003553562 -0.000000829099 -1025.03003556541 -0.000000029790 -1025.03003556645 -0.000000001038 -1025.03003556659 -0.000000000138 -1025.03003556660 -0.000000000010 -1025.03003557 16 1.020396887180e+03 -6.268635691324e+03 2.282479968086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. -1.40290610e-06 1.55067304e-02 -3.34602175e-07 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012384916 0.010844514 0.006529961 0.012385368 0.010844556 -0.006527721 0.026299240 -0.007830160 0.014977705 -0.026300129 -0.007825738 -0.014977440 0.001137533 0.010576041 0.002347596 -0.001138997 0.010576760 -0.002342087 -0.000280839 -0.009235654 -0.000703201 0.000280229 -0.009235045 0.000700817 -0.020484873 0.007656936 -0.007966080 0.020484828 0.007651996 0.007966214 -0.006569407 -0.001832480 0.010032972 0.006570208 -0.001830460 -0.010035199 -0.005008896 -0.004806576 -0.011174224 0.005007725 -0.004808559 0.011172832 0.002235048 -0.005032004 -0.007253557 -0.002235126 -0.005034117 0.007252263 0.009933235 0.000855588 0.007794300 -0.009931846 0.000858232 -0.007793391 0.000771959 0.000800018 0.002250137 0.006780837 0.001282380 0.006753616 -0.006782079 0.001284052 -0.006752555 -0.000771193 0.000800561 -0.002249295 -0.004391830 -0.014950843 -0.005996208 0.004392870 -0.014951003 0.005988937 0.002894757 0.001344319 -0.005142746 -0.002894769 0.001343165 0.005143111 -0.002097520 -0.000701302 0.001183018 -0.001571229 -0.002975542 0.001945130 0.002097720 -0.000701149 -0.001183239 0.001571039 -0.002975297 -0.001945761 -0.001520398 0.001603691 0.003033865 0.001215500 0.002425458 0.001853903 0.001520522 0.001604436 -0.003033383 -0.001215242 0.002425980 -0.001853502 0.003879791 -0.004003924 -0.002008442 -0.003879869 -0.004003254 0.002007816 -0.002803606 -0.000465126 0.005162011 0.002941591 -0.001502617 0.000389055 -0.002941623 -0.001502320 -0.000389092 0.002803581 -0.000464410 -0.005162185 -0.013028896 0.009388944 -0.006649648 0.013029213 0.009386583 0.006652023 0.000397031 0.006556730 0.001887369 -0.000396538 0.006556641 -0.001885696 0.026300129 0.007273154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.03957023050 -1025.03960103605 -0.000030805554 -1025.03960008896 0.000000947094 -1025.03960141218 -0.000001323217 -1025.03960143593 -0.000000023757 -1025.03960144368 -0.000000007747 -1025.03960144440 -0.000000000722 -1025.03960144443 -0.000000000029 -1025.03960144444 -0.000000000005 -1025.03960144 9 1.020055734807e+03 -6.245023886923e+03 2.270875486296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.043720 -14.043719 -13.974682 -13.974681 -13.970666 -13.970665 -9.938482 -9.938482 -9.925129 -9.925124 -9.924495 -9.924494 -9.922971 -9.922970 -9.906337 -9.906336 -9.902756 -9.902754 -9.887493 -9.887476 -9.877512 -9.877497 -9.874774 -9.874768 -0.920066 -0.920061 -0.824187 -0.823480 -0.787374 -0.787289 -0.751658 -0.706073 -0.701946 -0.691585 -0.669850 -0.646830 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15930 0.83107 0.82324 0.79017 0.91881 0.98523 1.15097 0.11539 0.22284 0.39542 1.15930 0.83107 0.82324 0.79017 0.91881 0.98518 1.15103 0.11538 0.22279 0.39548 1.15921 0.83106 0.83562 0.72333 1.03531 0.99447 1.07867 0.24543 0.15253 0.34797 1.15921 0.83106 0.83562 0.72333 1.03531 0.99446 1.07869 0.24543 0.15249 0.34801 1.15983 0.83025 0.88930 0.76780 1.05342 0.89697 0.95266 0.27239 -0.04482 0.28678 1.15983 0.83025 0.88930 0.76780 1.05343 0.89697 0.95266 0.27238 -0.04483 0.28680 1.17432 0.81396 0.72492 0.69863 0.87074 0.86202 0.87881 0.04643 0.13026 0.06567 1.17432 0.81396 0.72492 0.69863 0.87075 0.86199 0.87884 0.04643 0.13023 0.06571 1.17431 0.81398 0.75314 0.40899 0.87307 0.87733 0.84425 0.10457 -0.08457 0.20947 1.17431 0.81398 0.75315 0.40899 0.87307 0.87732 0.84425 0.10456 -0.08458 0.20949 1.17440 0.81389 0.75461 0.42205 0.88905 0.77098 0.92145 -0.16005 0.21042 -0.26528 1.17440 0.81389 0.75461 0.42205 0.88905 0.77098 0.92145 -0.16005 0.21043 -0.26531 1.17426 0.81421 0.72527 0.62299 0.90427 0.85846 0.91660 0.16307 0.06539 0.19162 1.17426 0.81421 0.72527 0.62299 0.90427 0.85846 0.91660 0.16307 0.06539 0.19162 1.17435 0.81428 0.73174 0.62867 0.79674 0.88699 0.93619 0.07140 0.14305 0.23130 1.17435 0.81428 0.73174 0.62867 0.79674 0.88700 0.93618 0.07139 0.14307 0.23129 1.17431 0.81412 0.75057 0.32006 0.91153 0.79305 0.88138 0.07343 -0.08282 0.13950 1.17431 0.81412 0.75057 0.32006 0.91152 0.79305 0.88139 0.07343 -0.08286 0.13953 1.17438 0.81399 0.74860 0.57806 0.92241 0.75954 0.93282 0.07752 0.25051 0.18205 1.17437 0.81397 0.74875 0.55981 0.93401 0.75260 0.92947 0.10767 0.24698 0.13162 1.17437 0.81397 0.74875 0.55981 0.93401 0.75259 0.92947 0.10768 0.24698 0.13162 1.17438 0.81399 0.74860 0.57806 0.92241 0.75954 0.93282 0.07753 0.25051 0.18206 1.17436 0.81427 0.77167 0.42926 0.80504 0.94648 0.83160 0.15124 0.15820 0.18806 1.17436 0.81427 0.77167 0.42926 0.80504 0.94649 0.83159 0.15124 0.15819 0.18807 0.51275 0.27762 0.51275 0.27762 0.51093 0.28626 0.51037 0.25421 0.51093 0.28626 0.51037 0.25421 0.51269 0.29413 0.51657 0.26982 0.51269 0.29413 0.51657 0.26982 0.50493 0.22400 0.50493 0.22400 0.51614 0.25677 0.51281 0.22542 0.51281 0.22541 0.51614 0.25677 0.49236 0.21029 0.49236 0.21029 0.51286 0.23131 0.51286 0.23131 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.392453 -0.392450 -0.403607 -0.403606 -0.064598 -0.064597 -0.265754 -0.265761 0.025459 0.025460 0.468483 0.468496 -0.436138 -0.436136 -0.414706 -0.414706 0.224873 0.224870 -0.439894 -0.399238 -0.399245 -0.439908 -0.270179 -0.270179 0.209627 0.209628 0.202806 0.235413 0.202806 0.235412 0.193181 0.213611 0.193181 0.213612 0.271069 0.271069 0.227089 0.261775 0.261778 0.227088 0.297353 0.297353 0.255832 0.255832 0.00000 -7.79168138e-06 1.19145487e-01 2.33153766e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.3028 0.0001 0.3028 -75.5534 -118.2544 -144.5677 -0.0025 9.8352 0.0032 37.2385 -5.4626 -31.7759 -0.0025 9.8352 0.0032 0.0073 77.1553 0.0132 -0.0076 111.3957 0.0168 -0.0009 -3.2484 0.0136 6.0168 -9477.6908 -1626.1366 -811.5704 0.0835 473.5644 0.0886 -0.0421 237.6734 -0.0807 -1664.8586 -2180.0426 -460.7816 0.0469 45.0031 0.0345 0 -1025.0396014 3.984E-9 8.322E-6 27.6858884,-4.0613068,-23.6245816,-0.0018555,7.3122511,0.0023607 C01 [X(C18H20N6)] -0.0000078 0.1191455 0.0000233 @ 0.000011643 -0.000023791 0.000012864 -0.000011653 -0.000023766 -0.000012849 -0.000007365 0.000006149 0.000000537 0.000007301 0.000006168 -0.000000474 0.000011175 0.000007117 0.000014783 -0.000011196 0.000007119 -0.000014762 0.000021340 0.000001455 -0.000018083 -0.000021328 0.000001439 0.000018087 -0.000008973 -0.000004910 -0.000012259 0.000008946 -0.000004893 0.000012269 -0.000017427 0.000006784 0.000003496 0.000017425 0.000006790 -0.000003417 -0.000019353 -0.000002580 0.000001568 0.000019365 -0.000002576 -0.000001583 -0.000010987 0.000004123 0.000001194 0.000011007 0.000004134 -0.000001184 0.000018338 0.000002963 0.000012389 -0.000018282 0.000002955 -0.000012468 0.000000812 -0.000000597 0.000008424 -0.000000877 -0.000009325 0.000003176 0.000000907 -0.000009316 -0.000003195 -0.000000855 -0.000000600 -0.000008450 -0.000011155 -0.000002275 -0.000000249 0.000011201 -0.000002300 0.000000150 -0.000004905 -0.000005341 0.000008102 0.000004907 -0.000005361 -0.000008085 0.000001909 0.000004018 0.000002032 0.000003202 -0.000004197 0.000003990 -0.000001912 0.000004031 -0.000002026 -0.000003215 -0.000004176 -0.000003997 0.000006925 -0.000000369 0.000000466 -0.000000355 0.000002003 0.000003539 -0.000006925 -0.000000370 -0.000000448 0.000000358 0.000002018 -0.000003516 -0.000004295 0.000011299 -0.000001101 0.000004301 0.000011299 0.000001122 0.000001102 0.000000366 -0.000003340 0.000002408 0.000007407 -0.000001933 -0.000002405 0.000007383 0.000001939 -0.000001100 0.000000347 0.000003352 0.000001784 -0.000000162 0.000000917 -0.000001790 -0.000000154 -0.000000940 0.000003252 -0.000000149 0.000002468 -0.000003253 -0.000000161 -0.000002508 300.2327999999998 AuxInfo=1/0/N:19,20,21,22,13,14,15,16,23,24,11,12,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.2,24.2/rA:44NNNNN2N2CCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s7;s8;;;s1s13;s2s14;s3s9s13;s4s10s14;s11;s12s19;s11;s12s21;s3s5;s4s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s19;s20;s21;s22;s3;s4;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256470 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2327999999998 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,15,16,23,24,11,12,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.2,24.2/rA:44NNNNN2N2CCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s7;s8;;;s1s13;s2s14;s3s9s13;s4s10s14;s11;s12s19;s11;s12s21;s3s5;s4s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s19;s20;s21;s22;s3;s4;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5630.inp" -scrdir="/scratch/" chk=000256470-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 000256470 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000068 0.000017 0.008720 0.002847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.341467e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.0530414503 280 656 280 85 85 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 0 300.2327999999998 AuxInfo=1/0/N:19,20,21,22,13,14,15,16,23,24,11,12,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.2,24.2/rA:44NNNNN2N2CCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s7;s8;;;s1s13;s2s14;s3s9s13;s4s10s14;s11;s12s19;s11;s12s21;s3s5;s4s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s19;s20;s21;s22;s3;s4;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.361205 0.000000 4.109946 9.342176 0.000000 9.342183 4.109945 9.681198 0.000000 3.770860 7.436125 2.265722 7.968229 0.000000 7.436129 3.770859 7.968222 2.265722 6.481994 0.000000 1.489041 6.602900 3.686240 8.375654 2.599054 6.651192 0.000000 6.602907 1.489042 8.375654 3.686240 6.651199 2.599055 5.919309 0.000000 2.415452 7.466463 2.220675 8.534440 1.404333 6.818094 1.516068 6.645987 0.000000 7.466470 2.415451 8.534441 2.220675 6.818101 1.404333 6.645986 1.516068 7.076429 0.000000 2.484216 5.112904 4.648799 6.992037 3.135787 5.280037 1.533510 4.385942 2.542835 5.161968 0.000000 5.112910 2.484213 6.992038 4.648800 5.280044 3.135783 4.385943 1.533509 5.161969 2.542835 2.852529 0.000000 2.481402 9.389333 2.622596 10.615011 3.755310 8.643677 3.103050 8.448649 2.577908 9.012693 4.347785 6.979281 0.000000 9.389341 2.481403 10.615014 2.622596 8.643686 3.755309 8.448652 3.103051 9.012696 2.577908 6.979284 4.347788 11.149710 0.000000 1.477000 8.822658 3.793936 10.639498 4.172067 8.712916 2.523991 8.049720 2.798939 8.845046 3.839539 6.552441 1.554895 10.804935 0.000000 8.822660 1.477000 10.639496 3.793941 8.712917 4.172071 8.049716 2.523991 8.845042 2.798941 6.552437 3.839537 10.804929 1.554896 10.283887 0.000000 2.734017 8.691432 1.402942 9.580460 2.308024 7.744567 2.560999 7.762423 1.394550 8.155817 3.713509 6.300141 1.501157 10.238332 2.441779 10.065920 0.000000 8.691440 2.734017 9.580463 1.402943 7.744576 2.308024 7.762425 2.560999 8.155819 1.394550 6.300142 3.713511 10.238331 1.501156 10.065925 2.441781 9.292858 0.000000 3.733368 4.273394 5.504493 6.331607 3.553193 4.997521 2.556746 3.865022 3.424041 4.612567 1.415289 2.453791 5.579032 6.031224 5.028009 5.681770 4.764014 5.538429 0.000000 4.882287 2.897226 6.616305 5.154892 4.640517 4.004618 3.859731 2.567947 4.658565 3.359852 2.456933 1.415784 6.773393 4.650164 6.264694 4.283091 5.958589 4.224906 1.411059 0.000000 2.897210 4.882270 5.154949 6.616349 4.004684 4.640563 2.567949 3.859732 3.359893 4.658593 1.415782 2.456933 4.650177 6.773407 4.283083 6.264683 4.224943 5.958618 2.436613 2.818674 0.000000 4.273387 3.733348 6.331655 5.504545 4.997577 3.553256 3.865025 2.556747 4.612598 3.424080 2.453791 1.415288 6.031235 5.579047 5.681767 5.027996 5.538458 4.764049 2.812710 2.436613 1.411060 0.000000 4.538048 8.622837 1.396967 8.732357 1.346273 7.231150 3.656622 7.738956 2.183475 7.762509 4.338086 6.421112 3.727464 9.688265 4.584031 9.854322 2.256389 8.680454 4.875366 5.901742 5.006102 6.014159 0.000000 8.622840 4.538047 8.732350 1.396966 7.231150 1.346273 7.738950 3.656623 7.762502 2.183475 6.421106 4.338084 9.688257 3.727465 9.854320 4.584036 8.680445 2.256390 6.014097 5.006031 5.901794 4.875431 7.875831 0.000000 2.170398 6.795913 4.223739 8.812571 2.943119 7.282615 1.119823 6.340110 2.137920 7.121353 2.148264 4.832896 3.735334 8.652831 2.935326 8.240036 3.201973 8.122843 2.623111 4.019930 3.423942 4.580190 4.062637 8.319571 0.000000 6.795925 2.170399 8.812578 4.223739 7.282627 2.943125 6.340115 1.119823 7.121359 2.137921 4.832899 2.148264 8.652833 3.735328 8.240047 2.935321 8.122847 3.201970 4.580198 3.423953 4.019926 2.623100 8.319582 4.062642 6.864759 0.000000 3.432648 10.454986 2.896166 11.629472 4.415575 9.686099 4.033940 9.537856 3.395851 10.080025 5.376450 8.059396 1.108447 12.196555 2.193444 11.875116 2.177716 11.285200 6.543543 7.788246 5.752360 7.136528 4.149928 10.692482 4.485763 9.758852 0.000000 2.823433 9.432766 3.116693 10.529946 4.330661 8.446899 3.634098 8.373505 3.194177 8.911306 4.606220 6.979751 1.107380 11.183407 2.187176 10.814286 2.167184 10.196877 5.945833 6.997712 4.566598 5.871041 4.250750 9.516210 4.460437 8.450963 1.792096 0.000000 10.454992 3.432648 11.629477 2.896171 9.686110 4.415576 9.537858 4.033937 10.080029 3.395850 8.059398 5.376451 12.196555 1.108447 11.875120 2.193443 11.285202 2.177717 7.136517 5.752347 7.788259 6.543555 10.692493 4.149932 9.758850 4.485752 13.248880 12.193467 0.000000 9.432780 2.823437 10.529955 3.116688 8.446912 4.330660 8.373516 3.634104 8.911315 3.194179 6.979762 4.606231 11.183415 1.107380 10.814299 2.187176 10.196884 2.167183 5.871037 4.566591 6.997734 5.945856 9.516222 4.250746 8.450969 4.460437 12.193476 11.323948 1.792097 0.000000 2.173698 9.237134 3.997958 11.153453 4.270912 9.350617 2.797048 8.597956 3.035652 9.403566 4.264764 7.075037 2.180075 11.205853 1.118300 10.707315 2.792074 10.550440 5.241591 6.576925 4.990609 6.376266 4.690377 10.449858 2.781524 8.891122 2.424734 3.084777 12.297690 11.110779 0.000000 2.103132 9.355873 4.718531 11.348741 5.246647 9.350734 3.440498 8.577118 3.859802 9.463342 4.585774 7.129698 2.191990 11.446208 1.105025 10.813491 3.404484 10.729320 5.817872 6.972795 4.813495 6.156344 5.616928 10.546981 3.843254 8.643160 2.601641 2.444177 12.499279 11.520389 1.795339 0.000000 9.237132 2.173698 11.153451 3.997970 9.350619 4.270923 8.597949 2.797044 9.403561 3.035656 7.075030 4.264758 11.205845 2.180076 10.707312 1.118300 10.550434 2.792080 6.376268 4.990616 6.576909 5.241572 10.449861 4.690390 8.891109 2.781515 12.297682 11.110764 2.424732 3.084777 11.220952 11.159803 0.000000 9.355872 2.103134 11.348736 4.718533 9.350732 5.246649 8.577112 3.440498 9.463336 3.859802 7.129693 4.585772 11.446202 2.191990 10.813490 1.105024 10.729313 3.404484 6.156357 4.813515 6.972775 5.817850 10.546979 5.616930 8.643147 3.843252 12.499274 11.520375 2.601641 2.444174 11.159805 11.329010 1.795339 0.000000 1.025619 7.123521 5.130925 9.519214 4.625031 7.648574 2.099577 6.484006 3.334921 7.520088 2.712728 5.052064 3.380481 9.311710 2.110898 8.589445 3.755720 8.738918 3.825577 4.863042 3.027803 4.258314 5.500093 8.891063 2.498483 6.603842 4.252717 3.635121 10.368206 9.378368 2.652589 2.334586 8.974066 9.045710 0.000000 7.123517 1.025619 9.519203 5.130924 7.648564 4.625030 6.483994 2.099577 7.520076 3.334920 5.052053 2.712722 9.311698 3.380482 8.589440 2.110898 8.738906 3.755720 4.258335 3.027840 4.863003 3.825532 8.891053 5.500093 6.603824 2.498488 10.368197 9.378351 4.252717 3.635124 8.974064 9.045707 2.652589 2.334587 6.752743 0.000000 4.071113 4.923529 5.541759 6.935424 3.470577 5.831677 2.749400 4.742667 3.502182 5.407585 2.174821 3.445559 5.776557 6.532149 5.184042 6.268699 4.883373 6.165448 1.097009 2.176210 3.430692 3.909668 4.811202 6.722596 2.385654 5.546678 6.629065 6.323472 7.637477 6.194105 5.163529 6.050777 7.077100 6.616700 4.197130 4.880170 0.000000 5.847632 2.569591 7.406932 4.905377 5.296577 4.253588 4.742050 2.752052 5.488833 3.381730 3.453337 2.164335 7.726283 4.047033 7.194391 3.794647 6.837816 3.895170 2.186559 1.094861 3.913455 3.422871 6.559315 5.044232 4.719230 3.765633 8.705687 8.016028 5.150612 3.759830 7.403305 7.930570 4.681898 4.178670 5.798640 2.785177 2.521165 0.000000 2.569555 5.847610 4.905480 7.407000 4.253690 5.296650 2.752056 4.742051 3.381799 5.488875 2.164334 3.453336 4.047062 7.726303 3.794628 7.194377 3.895240 6.837859 3.422871 3.913455 1.094861 2.186560 5.044351 6.559399 3.765617 4.719223 5.150639 3.759858 8.705705 8.016056 4.681880 4.178627 7.403284 7.930542 2.785097 5.798589 4.326455 5.008271 0.000000 4.923515 4.071084 6.935502 5.541854 5.831760 3.470698 4.742671 2.749402 5.407632 3.502251 3.445559 2.174820 6.532168 5.776581 6.268691 5.184023 6.165496 4.883434 3.909668 3.430692 2.176212 1.097010 6.722693 4.811325 5.546666 2.385630 7.637496 6.194119 6.629087 6.323503 7.077092 6.616676 5.163500 6.050741 4.880130 4.197065 5.006588 4.326455 2.521167 0.000000 4.881061 10.289508 1.019182 10.446094 3.242271 8.716994 4.634420 9.272423 3.211040 9.375511 5.618749 7.917375 2.971827 11.512201 4.350479 11.568680 2.167024 10.424981 6.514006 7.602837 6.024186 7.191151 2.163411 9.434551 5.173406 9.667424 2.936404 3.328403 12.506399 11.449076 4.554486 5.150326 12.050882 12.305961 5.902572 10.484043 6.559859 8.400928 5.665449 7.714095 0.000000 10.289515 4.881061 10.446094 1.019183 8.717001 3.242271 9.272423 4.634421 9.375511 3.211040 7.917375 5.618750 11.512199 2.971827 11.568683 4.350484 10.424978 2.167025 7.191102 6.024129 7.602883 6.514059 9.434557 2.163412 9.667418 5.173405 12.506395 11.449068 2.936411 3.328396 12.050884 12.305966 4.554499 5.150329 10.484054 5.902572 7.714013 5.665345 8.401000 6.559954 11.190357 0.000000 5.618522 9.122712 2.189132 8.800418 2.167418 7.479174 4.675073 8.252020 3.242450 8.093962 5.222144 7.038279 4.726403 9.939228 5.653626 10.265074 3.296879 8.896530 5.590121 6.498322 5.865494 6.741590 1.087384 7.951862 5.012710 8.889962 5.040264 5.203123 10.900094 9.721534 5.714463 6.679343 10.884896 10.972986 6.571329 9.483247 5.468130 7.047937 5.961546 7.426354 2.597038 9.412779 0.000000 9.122712 5.618520 8.800407 2.189132 7.479170 2.167418 8.252010 4.675072 8.093951 3.242449 7.038269 5.222139 9.939216 4.726404 10.265068 5.653632 8.896516 3.296879 6.741516 5.865414 6.498381 5.590192 7.951857 1.087384 8.889946 5.012715 10.900077 9.721519 5.040270 5.203117 10.884888 10.972985 5.714478 6.679346 9.483254 6.571327 7.426239 5.961416 7.048035 5.468268 9.412768 2.597039 7.916012 0.000000 C18H20N6 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 0 300.2327999999998 AuxInfo=1/0/N:19,20,21,22,13,14,15,16,23,24,11,12,17,18,7,8,9,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.2,24.2/rA:44NNNNN2N2CCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s5s7;s6s8;s7;s8;;;s1s13;s2s14;s3s9s13;s4s10s14;s11;s12s19;s11;s12s21;s3s5;s4s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s19;s20;s21;s22;s3;s4;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5499648 0.1074573 0.0979417 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= 17020 NPrTT= 87300 LenC2= 14086 LenP2D= 44034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1024.72628686136 -1024.76186827179 -0.035581410424 -1024.96116800029 -0.199299728504 -1024.96943954740 -0.008271547109 -1025.03711576442 -0.067676217020 -1025.03934995809 -0.002234193675 -1025.03942778926 -0.000077831171 -1025.03947323911 -0.000045449848 -1025.03957533699 -0.000102097873 -1025.03958082277 -0.000005485788 -1025.03958027426 0.000000548518 -1025.03958110391 -0.000000829656 -1025.03958112663 -0.000000022723 -1025.03958112718 -0.000000000548 -1025.03958112717 0.000000000011 -1025.03958112726 -0.000000000086 -1025.03958113 16 1.020055832316e+03 -6.245024003497e+03 2.270875548603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 402652460 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= 700000000 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= 1.66D-14 1.00D-09 XBig12= 4.11D+02 7.75D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.25D+02 2.00D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.80D-01 5.16D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.17D-04 8.95D-04. 92 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.01D-08 1.09D-05. 8 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.67D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.90D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 631 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.661 0.000 205.563 25.669 -0.001 177.043 462.735 -0.001 347.566 71.035 -0.004 370.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6657.300S 2018-02-24T05:42:14.000+01:00 -14.04372 -14.04372 -13.97468 -13.97468 -13.97067 -13.97067 -9.93848 -9.93848 -9.92513 -9.92512 -9.92450 -9.92450 -9.92297 -9.92297 -9.90634 -9.90634 -9.90276 -9.90276 -9.88749 -9.88747 -9.87750 -9.87749 -9.87477 -9.87476 -0.92007 -0.92006 -0.82419 -0.82348 -0.78737 -0.78729 -0.75165 -0.70607 -0.70195 -0.69159 -0.66985 -0.64683 -0.63692 -0.59923 -0.57578 -0.55975 -0.55822 -0.54796 -0.54780 -0.52346 -0.51477 -0.48490 -0.47501 -0.47246 -0.47051 -0.43317 -0.42935 -0.42288 -0.41766 -0.41011 -0.40838 -0.38806 -0.38572 -0.37795 -0.37721 -0.36693 -0.36675 -0.35964 -0.34839 -0.34796 -0.34638 -0.34125 -0.33509 -0.32459 -0.31993 -0.31102 -0.30821 -0.30416 -0.28574 -0.27808 -0.26942 -0.23290 -0.23105 -0.20148 -0.19915 -0.19685 -0.19374 -0.18163 -0.18001 -0.16370 -0.16051 -0.01513 -0.01106 -0.00273 -0.00144 0.03542 0.03699 0.05518 0.05594 0.07759 0.07971 0.09722 0.09795 0.10304 0.10690 0.11591 0.12145 0.13061 0.13379 0.13912 0.14485 0.14837 0.14916 0.15463 0.16231 0.16406 0.16803 0.17209 0.17259 0.17450 0.18089 0.18496 0.19280 0.19538 0.19894 0.19915 0.21048 0.21696 0.22142 0.22400 0.22897 0.23012 0.24599 0.25191 0.25607 0.26328 0.26417 0.26896 0.28136 0.28181 0.28754 0.29424 0.29436 0.29897 0.30822 0.30944 0.32124 0.32381 0.33021 0.33732 0.33989 0.34012 0.34997 0.35297 0.36046 0.36051 0.37101 0.37158 0.37177 0.37652 0.38018 0.39467 0.39524 0.41322 0.41588 0.41714 0.42518 0.42853 0.43094 0.43453 0.43737 0.44178 0.45064 0.45862 0.47146 0.47631 0.49087 0.49243 0.49689 0.50906 0.51268 0.51578 0.51731 0.52237 0.53794 0.55965 0.56289 0.57169 0.58900 0.59051 0.59137 0.59569 0.59861 0.60710 0.62825 0.63650 0.65514 0.65853 0.66374 0.68195 0.69119 0.69477 0.69572 0.69738 0.71664 0.72317 0.76736 0.77627 0.78959 0.79123 0.80573 0.81730 0.84571 0.84634 0.85245 0.86469 0.87066 0.87426 0.88595 0.89392 0.90655 0.91996 0.93530 0.93534 0.94688 0.95363 0.95621 1.00535 1.01733 1.03670 1.03762 1.06224 1.06424 1.07659 1.07950 1.09009 1.09957 1.11032 1.12838 1.13513 1.15683 1.15806 1.16290 1.17848 1.19496 1.20276 1.21347 1.24019 1.24608 1.26027 1.33437 1.33527 1.36655 1.39149 1.42094 1.42950 1.47712 1.49887 1.52998 1.54384 1.58542 1.60951 22.35873 22.43143 22.47847 22.49717 22.50037 22.57419 22.57501 22.60356 22.61412 22.63623 22.64715 22.68563 22.70018 22.71383 22.73542 22.73806 22.78027 22.82704 31.47475 31.47619 31.52827 31.53005 31.58578 31.58688 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.392450 -0.392447 -0.403600 -0.403599 -0.064590 -0.064589 -0.265836 -0.265844 0.025462 0.025462 0.468608 0.468621 -0.436101 -0.436100 -0.414709 -0.414709 0.224857 0.224856 -0.439928 -0.399258 -0.399264 -0.439941 -0.270197 -0.270197 0.209634 0.209635 0.202799 0.235402 0.202799 0.235401 0.193187 0.213617 0.193187 0.213618 0.271068 0.271068 0.227075 0.261776 0.261779 0.227074 0.297353 0.297353 0.255835 0.255835 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 N N N N N N C C C C C C C C C C C C C C C C C C -0.121382 -0.121380 -0.106246 -0.106246 -0.064590 -0.064589 -0.056202 -0.056209 0.025462 0.025462 0.468608 0.468621 0.002100 0.002100 -0.007905 -0.007905 0.224857 0.224856 -0.212853 -0.137482 -0.137485 -0.212867 -0.014361 -0.014362 0.00000 1.13719526e-05 1.19136682e-01 -7.70466394e-06 2.96660795e+02 -2.02972552e-04 2.05563342e+02 2.56686889e+01 -1.09635922e-03 1.77043001e+02 -4.3477 -1.2573 -0.0001 0.0004 0.0005 8.8149 13.8819 24.8193 29.8161 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 13.8788 24.8134 29.7952 46.2093 65.2626 67.4526 131.7613 139.3046 181.8291 203.9776 207.4156 223.8082 238.4646 311.5289 312.9001 331.5618 332.1654 350.7903 386.9705 408.9757 422.0157 457.5446 467.8815 489.2624 505.2054 534.2525 600.0939 605.3646 611.1638 612.9996 625.0081 633.9423 642.1644 644.3946 666.3930 675.0011 699.2435 711.5358 732.0313 762.7204 763.2887 790.4604 809.3107 819.9392 844.9423 858.1530 866.1262 900.8637 906.3380 907.6366 910.7900 931.3520 931.9685 972.4677 985.7195 1004.1123 1005.3488 1015.1841 1051.8750 1052.2738 1082.5622 1082.7184 1106.2624 1124.6009 1126.8860 1140.9284 1142.1146 1175.4790 1177.8324 1178.2206 1201.4761 1206.5901 1213.6689 1213.7846 1228.9029 1229.7385 1250.3927 1250.6141 1282.2426 1283.1515 1285.9219 1291.3310 1304.9895 1305.6169 1328.4368 1344.8109 1346.9922 1366.1107 1367.8612 1391.6794 1399.9297 1400.3099 1410.4799 1438.0109 1438.0223 1450.7081 1450.7452 1465.9596 1466.0810 1474.9007 1475.2099 1500.1921 1589.6450 1594.7646 1594.8283 1621.9263 2842.7884 2842.8245 2871.5134 2871.8246 2972.0200 2972.1078 3025.5622 3025.6105 3045.3770 3045.4229 3120.1510 3121.0230 3151.7460 3155.5416 3236.6894 3236.7100 3487.8474 3487.8778 3584.5893 3584.6222 4.8981 5.9905 3.8574 4.2889 4.2751 5.7128 4.9851 3.6529 4.4000 4.0036 4.2870 3.7774 4.3052 2.5321 2.2962 4.3903 3.2126 5.4912 4.3453 2.9055 4.8481 3.9206 3.0188 2.1562 2.5766 3.0580 2.1277 3.1285 2.2932 2.0194 3.0689 4.3501 1.3670 1.5620 4.4559 3.9837 3.2690 3.4170 3.8248 1.4365 1.4508 2.5512 3.7257 3.7874 3.1300 1.2539 2.5372 2.6130 3.0870 2.9399 2.4587 4.0689 4.0530 1.4023 1.3750 2.3688 2.3960 2.7738 1.9120 1.9155 1.7407 1.7244 1.4102 3.0894 2.8703 5.1176 4.3944 1.1746 1.3081 1.2586 1.7876 2.6466 1.3488 1.3728 1.3944 1.3795 1.6504 1.6511 1.5967 1.8986 1.9751 1.9836 1.9457 2.0048 1.3652 1.8016 1.7452 1.5441 1.4793 5.2654 4.6112 4.6387 2.4622 1.6322 1.6223 1.1718 1.1696 1.7133 1.6906 1.2969 1.3163 2.6924 6.9761 6.5296 6.5053 6.4837 1.0805 1.0803 1.0714 1.0714 1.0585 1.0585 1.1014 1.1014 1.0908 1.0907 1.0888 1.0885 1.0941 1.0952 1.0982 1.0982 1.0757 1.0757 1.0818 1.0818 0.0006 0.0022 0.0020 0.0054 0.0107 0.0153 0.0510 0.0418 0.0857 0.0981 0.1087 0.1115 0.1442 0.1448 0.1325 0.2844 0.2088 0.3981 0.3834 0.2863 0.5087 0.4836 0.3894 0.3041 0.3875 0.5143 0.4514 0.6755 0.5047 0.4471 0.7063 1.0300 0.3321 0.3822 1.1658 1.0694 0.9417 1.0193 1.2076 0.4924 0.4980 0.9392 1.4378 1.5002 1.3166 0.5441 1.1214 1.2494 1.4941 1.4269 1.2017 2.0795 2.0741 0.7814 0.7872 1.4072 1.4268 1.6843 1.2464 1.2497 1.2019 1.1911 1.0168 2.3021 2.1475 3.9249 3.3773 0.9563 1.0692 1.0294 1.5204 2.2701 1.1705 1.1916 1.2407 1.2291 1.5203 1.5215 1.5467 1.8417 1.9243 1.9488 1.9522 2.0135 1.4195 1.9197 1.8657 1.6979 1.6307 6.0084 5.3245 5.3591 2.8861 1.9887 1.9766 1.4530 1.4503 2.1694 2.1409 1.6622 1.6878 3.5701 10.3864 9.7844 9.7487 10.0494 5.1447 5.1440 5.2049 5.2062 5.5086 5.5090 5.9403 5.9405 5.9602 5.9600 6.2453 6.2470 6.4031 6.4255 6.7784 6.7785 7.7103 7.7104 8.1899 8.1902 1.2889 1.2862 0.6590 7.2993 0.0359 0.0325 0.0004 0.9666 0.9415 11.6821 0.1324 2.8011 19.1118 0.5796 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