Gaussian 09 GINC-KIMIK2064 CBGUSER 000149516 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2514999999998 1 1 AuxInfo=1/0/N:16,10,25,23,24,20,19,21,22,15,14,18,13,12,11,17,9,8,7,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2/rA:42NN2N2N1C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1;s5;s6;s8;s7;s9;s10;s2s12;s13s17;s14;s15s19;s11;s11;s21;s22;s23s24;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4186.inp" -scrdir="/scratch/" chk=000149516.chk nprocshared=4 mem=3GB #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 000149516 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 5 6 10 3 17 4 7 11 8 12 9 14 9 13 15 16 26 27 21 22 17 28 18 29 19 30 20 31 32 33 34 18 35 20 36 37 23 38 24 39 25 40 25 41 42 1.3351 1.3436 1.4813 1.2505 1.3984 1.1413 1.3891 1.4516 1.4152 1.403 1.4139 1.4045 1.4343 1.4161 1.4164 1.5157 1.0894 1.0918 1.3926 1.3925 1.3903 1.0827 1.3988 1.0871 1.3916 1.0871 1.3976 1.0872 1.0956 1.0947 1.0897 1.3892 1.0871 1.3877 1.0857 1.0861 1.3949 1.0869 1.3948 1.0874 1.3947 1.086 1.395 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 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 5 5 6 3 1 1 7 1 1 8 5 5 9 6 6 9 7 7 8 1 1 1 16 16 26 5 5 21 6 6 17 8 8 18 7 7 19 9 9 20 10 10 10 32 32 33 2 2 12 13 13 17 14 14 20 15 15 19 11 11 23 11 11 24 21 21 25 22 22 25 23 23 24 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 6 10 10 17 7 11 11 8 12 12 9 14 14 9 13 13 8 15 15 16 26 27 26 27 27 21 22 22 17 28 28 18 29 29 19 30 30 20 31 31 32 33 34 33 34 34 12 18 18 17 35 35 20 36 36 19 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 123.4881 117.6377 118.874 112.8379 120.8548 115.3251 123.8201 119.4073 119.1115 121.4811 118.9909 120.1193 120.8897 118.4917 116.4934 125.0149 118.7672 116.828 124.4048 109.4387 112.3496 111.9526 110.1211 113.2628 99.4481 119.8209 119.842 120.337 120.344 124.7628 114.8551 121.8376 121.0575 117.1048 120.7115 122.3813 116.9072 121.9268 121.037 117.0362 110.1113 110.3109 114.549 106.8223 105.8222 108.8642 120.2552 120.0934 119.6513 120.1925 119.2446 120.5628 119.617 120.1899 120.1931 120.0269 119.8995 120.0736 119.8341 121.3437 118.7877 119.8281 121.0358 119.1362 119.9969 120.0034 119.998 119.9985 120.0052 119.9963 120.0054 120.003 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 2 2 3 3 4 4 16 16 -1 -2 180.2106 estimate D2E/DX2|estimate D2E/DX2 180.2791 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 6 6 10 10 5 5 10 10 5 5 5 6 6 6 3 3 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 5 5 14 14 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 1 1 1 26 26 26 27 27 27 5 5 22 22 5 5 21 21 6 6 28 28 8 8 29 29 7 7 30 30 9 9 31 31 2 2 12 12 14 14 36 36 11 11 38 38 11 11 39 39 21 21 40 40 22 22 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 6 6 6 6 10 10 10 10 10 10 17 17 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 11 7 11 8 12 8 12 16 26 27 16 26 27 12 18 9 14 9 14 21 22 21 22 9 13 9 13 17 28 17 28 8 15 8 15 19 30 19 30 7 15 7 15 18 29 18 29 20 31 20 31 32 33 34 32 33 34 32 33 34 23 38 23 38 24 39 24 39 2 18 2 18 17 35 17 35 20 36 20 36 19 37 19 37 13 35 13 35 15 37 15 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 0.0169 -179.9011 179.8991 -0.0189 -0.0089 179.9957 -179.8897 0.1149 90.1085 -32.5428 -143.4636 -90.0037 147.3449 36.4242 90.0467 -89.9996 -0.0157 179.9745 179.895 -0.1148 -90.0834 89.8867 90.0014 -90.0285 0.0004 179.9962 179.9956 -0.0085 179.9942 2.3584 -0.0011 -177.6368 0.0074 179.9883 -179.9827 -0.0018 -179.9963 0.0051 -0.0063 179.9951 0.0 -179.9793 -179.9955 0.0252 0.0138 -179.9781 -179.9906 0.0175 -0.0098 -179.9861 179.9699 -0.0065 84.9402 -157.404 -34.1683 -151.0905 -33.4347 89.801 -40.7381 76.9177 -159.8466 179.9827 -2.1794 0.0127 177.8507 -179.9762 0.0689 -0.0062 -179.9611 179.9598 0.0059 -2.1807 177.8654 -0.0095 -179.9393 179.9827 0.0529 0.0258 179.9931 -179.9755 -0.0082 0.0295 -179.9959 -179.9932 -0.0186 -179.9546 -0.0258 -0.0007 179.9282 -0.0371 179.9884 179.9957 0.0211 -0.008 179.5111 -177.901 1.618 -0.005 -179.9671 179.9507 -0.0113 -0.0033 179.8858 -179.5223 0.3668 0.0098 -179.8793 179.9718 0.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 252 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 42 42 42 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= 88147 LenC2= 14873 LenP2D= 47377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.70D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00249 0.00960 0.01192 0.01740 0.01789 0.01831 0.01865 0.01914 0.01971 0.01979 0.01998 0.02012 0.02027 0.02067 0.02092 0.02112 0.02124 0.02141 0.02157 0.02157 0.02158 0.02160 0.02164 0.02169 0.02173 0.02180 0.02193 0.02194 0.02202 0.02225 0.02233 0.02442 0.02996 0.03375 0.04994 0.05390 0.05481 0.05876 0.09758 0.12255 0.13543 0.15157 0.15911 0.15975 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16041 0.16141 0.16352 0.16463 0.21765 0.21993 0.22000 0.22027 0.22454 0.22613 0.23092 0.23503 0.23847 0.24552 0.24858 0.24913 0.24957 0.25003 0.25069 0.28400 0.28919 0.31493 0.33552 0.34215 0.34318 0.34784 0.34854 0.34987 0.35126 0.35144 0.35147 0.35159 0.35186 0.35226 0.35266 0.35272 0.35276 0.35306 0.35508 0.35828 0.37742 0.38285 0.38995 0.40087 0.40729 0.40853 0.42280 0.42315 0.42606 0.43624 0.44444 0.45158 0.45629 0.45909 0.46164 0.46466 0.46512 0.46584 0.46776 0.46821 0.47023 0.47466 0.51234 0.55372 0.64584 0.79449 1.33794 RFO step: Lambda=-2.95934084D-07. 1 2 3 0.00142776 0.00000160 0.00000000 0.00000140 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.58339 2.69955 2.85370 2.40726 2.68043 2.23207 2.71871 2.83218 2.71989 2.67618 2.73009 2.71134 2.74573 2.69972 2.69446 2.91164 2.07598 2.08229 2.68174 2.68376 2.66105 2.05901 2.63179 2.06428 2.63740 2.06543 2.64732 2.06479 2.08315 2.08588 2.08404 2.70237 2.06942 2.69555 2.06704 2.06883 2.66960 2.07108 2.66923 2.07113 2.67240 2.06854 2.67312 2.06853 2.06857 2.12848 2.08910 2.06545 2.11027 2.10516 2.08342 2.09461 2.07986 2.10024 2.10307 2.09514 2.09423 2.09381 2.09211 2.05172 2.13935 2.06560 2.06464 2.15294 1.96675 1.87053 1.87677 1.92041 1.95436 1.87046 2.09687 2.09316 2.09206 2.09860 2.14289 2.04169 2.13346 2.08599 2.06374 2.10028 2.08254 2.10036 2.10844 2.10364 2.07110 1.96724 1.89939 1.93704 1.88478 1.89262 1.88014 2.01229 2.17441 2.09649 2.08303 2.09779 2.10237 2.09065 2.09947 2.09306 2.10855 2.08780 2.08684 2.09269 2.09762 2.09270 2.09224 2.09692 2.09403 2.09811 2.08808 2.09698 2.09811 2.08798 2.09708 2.09296 2.09532 2.09488 3.07282 3.91467 -0.00352 3.13928 -3.12574 0.01706 0.00384 3.13951 3.12631 -0.02120 1.74440 -0.37065 -2.37670 -1.37851 2.78962 0.78356 3.14125 0.00179 0.00386 3.14130 -3.13895 -0.00151 -1.56485 1.62708 1.57795 -1.51331 -0.00448 3.13433 -3.14014 -0.00133 -3.13277 0.01403 0.00282 -3.13357 -0.00449 3.13694 3.14127 -0.00049 -3.13845 0.00206 -0.00101 3.13950 0.00484 -3.13657 -3.13383 0.00794 -0.00045 -3.13899 3.13828 -0.00026 0.00138 -3.13953 -3.14039 0.00189 1.00018 3.09050 -1.12663 3.08656 -1.10630 0.95975 -1.11837 0.97196 3.03801 -3.10927 0.01216 -0.01797 3.10345 3.11313 -0.02708 0.02173 -3.11848 3.14110 -0.00252 -0.00540 3.13416 0.00074 -3.14056 3.13932 -0.00198 0.00164 -3.14152 -3.13886 0.00116 -0.00078 -3.14143 3.14014 -0.00051 3.14012 -0.00177 0.00075 -3.14113 -0.00076 3.13989 -3.14079 -0.00014 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0.00023 0.00022 -0.00007 -0.00027 -0.00010 -0.00002 0.00007 -0.00003 0.00002 -0.00011 -0.00006 -0.00003 0.00006 -0.00003 -0.00009 -0.00004 -0.00005 -0.00009 -0.00006 0.00001 -0.00001 -0.00007 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 -0.00010 -0.00015 -0.00005 -0.00008 -0.00003 -0.00004 -0.00003 -0.00004 -0.00007 -0.00004 -0.00008 -0.00003 -0.00004 -0.00003 -0.00003 0.00003 -0.00013 0.00009 -0.00081 -0.00008 -0.00011 0.00018 0.00006 0.00004 -0.00010 0.00005 -0.00004 -0.00001 -0.00008 0.00003 0.00005 0.00001 -0.00005 0.00004 -0.00010 0.00015 0.00015 -0.00020 -0.00002 0.00003 -0.00012 0.00014 -0.00002 0.00002 0.00005 -0.00006 0.00006 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00006 0.00000 -0.00006 -0.00009 -0.00018 0.00002 0.00006 0.00002 0.00019 -0.00035 0.00025 0.00010 -0.00009 0.00000 0.00010 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00034 0.00023 -0.00012 0.00009 -0.00007 0.00014 0.00082 0.00064 0.00077 0.00059 -0.00102 -0.00081 -0.00099 -0.00097 -0.00076 -0.00095 0.00279 0.00249 -0.00056 -0.00021 -0.00077 -0.00042 -0.00180 -0.00178 -0.00158 -0.00157 -0.00083 -0.00062 -0.00065 -0.00044 0.00031 0.00026 0.00013 0.00008 0.00052 0.00045 0.00017 0.00010 -0.00037 -0.00038 -0.00002 -0.00003 0.00017 0.00024 -0.00004 0.00003 0.00024 0.00046 0.00045 0.00068 -0.00011 -0.00001 -0.00018 -0.00008 -0.00244 -0.00254 -0.00241 -0.00245 -0.00255 -0.00242 -0.00256 -0.00266 -0.00253 -0.00005 0.00013 -0.00006 0.00011 -0.00004 -0.00002 -0.00002 0.00000 0.00011 0.00039 0.00016 0.00044 0.00026 0.00038 0.00005 0.00016 -0.00005 -0.00001 -0.00004 0.00001 0.00004 0.00007 -0.00005 -0.00003 -0.00028 -0.00039 -0.00058 -0.00070 0.00004 0.00002 -0.00001 -0.00003 0.00013 0.00006 -0.00004 -0.00011 0.00003 0.00000 0.00000 -0.00003 -0.00013 -0.00007 -0.00005 0.00000 0.00005 -0.00001 0.00008 0.00002 2.58350 2.69921 2.85357 2.40750 2.68065 2.23200 2.71844 2.83209 2.71986 2.67625 2.73006 2.71137 2.74562 2.69966 2.69443 2.91170 2.07596 2.08219 2.68170 2.68371 2.66095 2.05895 2.63180 2.06427 2.63734 2.06541 2.64728 2.06478 2.08311 2.08584 2.08393 2.70222 2.06938 2.69547 2.06701 2.06880 2.66958 2.07104 2.66916 2.07109 2.67232 2.06851 2.67308 2.06850 2.06854 2.12852 2.08897 2.06554 2.10947 2.10508 2.08331 2.09479 2.07992 2.10028 2.10297 2.09519 2.09419 2.09380 2.09204 2.05174 2.13940 2.06561 2.06459 2.15298 1.96665 1.87068 1.87692 1.92021 1.95435 1.87049 2.09675 2.09330 2.09204 2.09862 2.14293 2.04162 2.13351 2.08598 2.06369 2.10031 2.08254 2.10034 2.10850 2.10364 2.07104 1.96715 1.89921 1.93705 1.88484 1.89264 1.88033 2.01193 2.17466 2.09659 2.08293 2.09778 2.10247 2.09064 2.09950 2.09304 2.10853 2.08782 2.08684 2.09271 2.09759 2.09271 2.09224 2.09689 2.09406 2.09809 2.08809 2.09699 2.09812 2.08798 2.09706 2.09297 2.09532 2.09486 3.07248 3.91491 -0.00364 3.13937 -3.12582 0.01720 0.00466 3.14015 3.12708 -0.02061 1.74339 -0.37146 -2.37769 -1.37949 2.78886 0.78262 -3.13915 0.00428 0.00331 3.14109 -3.13972 -0.00193 -1.56664 1.62530 1.57637 -1.51488 -0.00531 3.13371 -3.14079 -0.00177 -3.13246 0.01429 0.00295 -3.13349 -0.00397 3.13739 3.14143 -0.00040 -3.13882 0.00168 -0.00103 3.13947 0.00501 -3.13633 -3.13387 0.00797 -0.00021 -3.13853 3.13874 0.00042 0.00127 -3.13954 -3.14057 0.00181 0.99774 3.08796 -1.12904 3.08411 -1.10885 0.95733 -1.12092 0.96930 3.03548 -3.10931 0.01228 -0.01803 3.10356 3.11309 -0.02710 0.02170 -3.11848 3.14120 -0.00213 -0.00525 3.13460 0.00101 -3.14018 3.13936 -0.00182 0.00159 -3.14153 -3.13890 0.00117 -0.00073 -3.14136 3.14009 -0.00054 3.13984 -0.00216 0.00017 3.14135 -0.00072 3.13990 -3.14080 -0.00017 0.00284 3.13825 -3.11881 0.01659 -0.01021 3.13798 3.12998 -0.00502 0.00870 3.14154 -3.12668 0.00617 -0.00499 -3.13784 3.12997 -0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000025 0.006479 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.571287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 5 6 10 3 17 4 7 11 8 12 9 14 9 13 15 16 26 27 21 22 17 28 18 29 19 30 20 31 32 33 34 18 35 20 36 37 23 38 24 39 25 40 25 41 42 1.3671 1.4285 1.5101 1.2739 1.4184 1.1812 1.4387 1.4987 1.4393 1.4162 1.4447 1.4348 1.453 1.4286 1.4258 1.5408 1.0986 1.1019 1.4191 1.4202 1.4082 1.0896 1.3927 1.0924 1.3957 1.093 1.4009 1.0926 1.1024 1.1038 1.1028 1.43 1.0951 1.4264 1.0938 1.0948 1.4127 1.096 1.4125 1.096 1.4142 1.0946 1.4146 1.0946 1.0946 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 5 5 6 3 1 1 7 1 1 8 5 5 9 6 6 9 7 7 8 1 1 1 16 16 26 5 5 21 6 6 17 8 8 18 7 7 19 9 9 20 10 10 10 32 32 33 2 2 12 13 13 17 14 14 20 15 15 19 11 11 23 11 11 24 21 21 25 22 22 25 23 23 24 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 6 10 10 17 7 11 11 8 12 12 9 14 14 9 13 13 8 15 15 16 26 27 26 27 27 21 22 22 17 28 28 18 29 29 19 30 30 20 31 31 32 33 34 33 34 34 12 18 18 17 35 35 20 36 36 19 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 121.953 119.6965 118.3415 120.9098 120.6167 119.371 120.0123 119.1672 120.3348 120.4972 120.0427 119.9904 119.9664 119.8694 117.5547 122.5757 118.3502 118.2954 123.3544 112.6865 107.1734 107.5312 110.0317 111.9768 107.1693 120.142 119.9294 119.8659 120.2409 122.7784 116.98 122.2381 119.5182 118.2434 120.3373 119.321 120.3417 120.8049 120.5295 118.6656 112.7144 108.8267 110.9841 107.9902 108.4392 107.7241 115.2955 124.5843 120.1202 119.3487 120.1943 120.4569 119.7851 120.291 119.9238 120.8107 119.6219 119.5674 119.9025 120.1847 119.9027 119.8764 120.1446 119.9789 120.2128 119.6383 120.148 120.213 119.6322 120.1536 119.9177 120.0528 120.0276 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 2 3 4 16 -1 176.0597 -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 6 6 10 10 5 5 10 10 5 5 5 6 6 6 3 3 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 5 5 14 14 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 1 1 1 26 26 26 27 27 27 5 5 22 22 5 5 21 21 6 6 28 28 8 8 29 29 7 7 30 30 9 9 31 31 2 2 12 12 14 14 36 36 11 11 38 38 11 11 39 39 21 21 40 40 22 22 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 6 6 6 6 10 10 10 10 10 10 17 17 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 11 7 11 8 12 8 12 16 26 27 16 26 27 12 18 9 14 9 14 21 22 21 22 9 13 9 13 17 28 17 28 8 15 8 15 19 30 19 30 7 15 7 15 18 29 18 29 20 31 20 31 32 33 34 32 33 34 32 33 34 23 38 23 38 24 39 24 39 2 18 2 18 17 35 17 35 20 36 20 36 19 37 19 37 13 35 13 35 15 37 15 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 -0.2017 179.8677 -179.0919 0.9775 0.2199 179.8808 179.1246 -1.2146 99.947 -21.2364 -136.175 -78.9831 159.8335 44.8949 -180.0198 0.1024 0.2214 179.9832 -179.8484 -0.0867 -89.6591 93.2246 90.4099 -86.7064 -0.2568 179.5839 -179.917 -0.0763 -179.4946 0.8036 0.1617 -179.5401 -0.257 179.7334 179.9813 -0.0283 -179.82 0.1181 -0.0581 179.88 0.2774 -179.7125 -179.555 0.4551 -0.0258 -179.8508 179.8103 -0.0147 0.0789 -179.8817 -179.9312 0.1083 57.3059 177.0727 -64.5511 176.8468 -63.3864 54.9898 -64.0778 55.6889 174.0651 -178.1478 0.6966 -1.0297 177.8147 178.3692 -1.5516 1.2449 -178.6759 179.9718 -0.1445 -0.3096 179.5741 0.0426 -179.9408 179.8697 -0.1137 0.0941 -179.9959 -179.8433 0.0666 -0.0444 -179.9905 179.9169 -0.0292 179.9153 -0.1013 0.043 180.0264 -0.0438 179.9024 -179.9541 -0.0079 0.1551 179.8048 -178.6925 0.9572 -0.5867 179.7932 179.3343 -0.2859 0.5057 180.001 -179.1422 0.3531 -0.2887 -179.7842 179.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2514999999998 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1.425845 5.793417 5.008215 5.012036 3.006167 2.837270 0.000000 2.539530 5.157892 6.392441 7.531285 3.428073 3.265125 4.672785 4.552839 5.149502 1.540772 3.668746 3.320783 5.548947 5.781812 6.530526 0.000000 3.755603 1.418424 2.343292 3.478306 4.893171 2.448918 5.140402 2.855920 4.308716 4.270357 6.218542 1.408164 2.436558 6.550326 5.242530 4.606754 0.000000 4.267552 2.521832 2.885743 3.765823 5.119932 2.839050 4.958206 2.470474 3.807442 5.163351 6.576531 2.459464 1.392684 6.259291 4.398801 5.592043 1.430035 0.000000 4.892494 8.579190 9.385513 10.363968 3.765420 5.151952 2.455460 4.313732 2.861716 6.239043 4.301383 6.544079 5.252621 1.395654 2.458505 7.014429 7.167594 6.607569 0.000000 5.105351 8.013248 8.666074 9.552759 4.267577 4.959823 2.828921 3.807572 2.457930 6.578396 5.177966 6.245668 4.406284 2.441389 1.400899 7.331794 6.598851 5.798688 1.426423 0.000000 3.348569 8.029121 9.217517 10.383071 2.529043 4.650205 3.416182 5.212646 4.713801 3.468815 1.419116 5.696373 6.608326 3.554881 5.770677 3.714925 6.981124 7.378228 4.867292 5.832924 0.000000 3.373549 8.059917 9.243509 10.406883 2.527256 4.669523 3.384881 5.210458 4.691646 3.537659 1.420184 5.727327 6.604603 3.498823 5.737192 4.614011 7.003472 7.385704 4.807849 5.784101 2.457243 0.000000 4.629072 9.290528 10.506458 11.679168 3.824057 5.989607 4.672397 6.592775 6.038302 4.489889 2.451215 6.975772 7.999697 4.546845 7.024909 4.667194 8.302216 8.758420 5.794995 6.924074 1.412693 2.830687 0.000000 4.645798 9.315048 10.527318 11.698420 3.822732 6.003482 4.650741 6.590911 6.021915 4.540459 2.451648 6.999223 7.996443 4.505725 6.999061 5.405168 8.319422 8.763873 5.748192 6.885512 2.830605 1.412497 2.448737 0.000000 5.159557 9.872130 11.104626 12.285006 4.330115 6.564763 5.181204 7.185193 6.597139 4.943795 2.831806 7.545365 8.611852 4.954879 7.566233 5.428416 8.897788 9.376296 6.190159 7.396097 2.450761 2.450924 1.414175 1.414556 0.000000 2.113514 6.058824 7.322109 8.497201 2.548943 3.387230 3.977069 4.569865 4.818583 1.098563 2.322722 3.897033 5.811370 4.895516 6.205308 2.177247 5.300408 6.127158 6.244285 6.799111 2.960709 2.723861 3.743546 3.556753 3.993389 0.000000 2.120635 4.462757 5.723444 6.879748 3.265182 2.676662 4.482995 4.066840 4.819302 1.101898 3.741165 2.581275 5.001639 5.710671 6.227551 2.204286 3.910185 4.962586 6.912395 7.127652 4.511302 4.165796 5.463367 5.179788 5.751130 1.770788 0.000000 2.745939 2.527823 3.801413 4.967050 4.109515 2.205339 4.937213 3.483948 4.704475 2.521178 5.078571 1.089582 3.907588 6.346451 5.991963 2.810764 2.135951 3.426347 7.319940 7.162367 5.747615 5.794895 6.914432 6.951251 7.445831 3.562310 2.011939 0.000000 4.650490 4.653173 4.950731 5.672316 4.946714 3.448000 4.193243 2.184505 2.762747 5.961379 6.431315 3.911507 1.092369 5.176465 2.679829 6.542837 3.419589 2.138382 5.114564 4.031012 7.246368 7.231641 8.629908 8.617893 9.241148 6.736115 6.038288 4.999477 0.000000 4.067814 8.605332 9.622674 10.719583 2.705072 4.907787 2.188399 4.674821 3.479203 5.058946 2.508882 6.296758 5.971781 1.092981 3.930231 5.838114 7.284730 7.145261 2.164165 3.437163 2.988340 2.922832 3.725744 3.676565 4.026822 4.753007 5.869298 6.794744 6.214586 0.000000 4.959569 6.470682 6.911770 7.679494 4.683477 4.220443 3.464739 2.793080 2.193101 6.451272 5.997078 5.189143 2.704443 3.929434 1.092637 7.134820 5.120969 4.037691 3.438249 2.150556 6.762318 6.734276 8.053426 8.031329 8.619993 6.982396 6.773431 6.241991 2.013992 5.022409 0.000000 2.818047 4.363438 5.543157 6.650257 3.876821 3.047261 4.914651 4.279116 5.094900 2.213787 4.440829 2.804868 5.050064 6.135667 6.420004 1.102355 3.904533 4.921236 7.245803 7.362947 4.517867 5.482235 5.587811 6.387714 6.434028 3.111826 2.613114 2.332390 6.054914 6.361731 6.878487 0.000000 3.476723 5.600304 6.827771 7.930294 4.355988 4.206567 5.676921 5.561479 6.200817 2.165643 4.368844 4.042977 6.504398 6.742066 7.597562 1.103799 5.283867 6.411895 8.018971 8.389398 4.337818 5.112074 5.036941 5.711733 5.677999 2.521594 2.503029 3.289183 7.531483 6.702313 8.199223 1.784705 0.000000 2.847725 6.027216 7.228603 8.360152 3.333140 3.743275 4.515721 4.832146 5.167168 2.192533 3.335539 4.092962 5.929998 5.437288 6.477469 1.102825 5.350275 6.163199 6.673878 7.120010 2.996097 4.445547 3.914126 5.103550 4.882070 2.500283 3.116225 3.773386 6.833326 5.385345 7.168390 1.788983 1.782069 0.000000 5.362636 2.799211 2.651130 3.227393 6.190715 3.934141 5.934855 3.458830 4.687593 6.228833 7.657815 3.452517 2.161680 7.175621 5.044988 6.598171 2.198142 1.095092 7.386386 6.434434 8.450015 8.454724 9.837083 9.840353 10.464614 7.204714 5.972864 4.325032 2.460423 8.109034 4.474320 5.856167 7.379869 7.179598 0.000000 5.862875 9.672372 10.476709 11.448050 4.650238 6.218066 3.450304 5.407565 3.955452 7.138999 4.930184 7.618552 6.323126 2.164335 3.444084 7.895716 8.261257 7.687440 1.093833 2.188109 5.359863 5.292786 6.082589 6.027229 6.392677 7.035879 7.850049 8.367096 6.123230 2.499502 4.330479 8.190867 8.870611 7.472219 8.442266 0.000000 6.177123 8.779182 9.324566 10.132367 5.362341 5.939580 3.923695 4.693346 3.446357 7.659790 6.242363 7.167066 5.060715 3.428690 2.162677 8.391209 7.382787 6.438878 2.185034 1.094779 6.852102 6.800794 7.894028 7.852324 8.351505 7.892651 8.185251 8.126717 4.478775 4.337127 2.466164 8.375976 9.457909 8.168115 6.938066 2.512297 0.000000 3.403451 7.770324 8.916952 10.057423 2.745006 4.520954 3.474793 5.020981 4.588031 3.627419 2.186098 5.523561 6.338062 3.723083 5.606546 3.508021 6.729325 7.084893 4.919598 5.742790 1.095970 3.451723 2.177284 3.926350 3.442417 3.419838 4.725827 5.623926 6.956442 3.367598 6.532217 4.123456 4.241724 2.608009 8.122956 5.465012 6.734253 0.000000 3.441040 7.818747 8.957225 10.093826 2.741081 4.551212 3.424226 5.015827 4.550463 3.733318 2.186651 5.572726 6.329856 3.636663 5.550746 5.049655 6.764047 7.094974 4.825041 5.663036 3.451463 1.095996 3.926621 2.177948 3.443233 3.039421 4.113085 5.699894 6.929791 3.274248 6.485279 5.832054 5.554598 5.085808 8.128206 5.359619 6.650583 4.359508 0.000000 5.442598 9.945959 11.152614 12.313516 4.700212 6.754214 5.485780 7.351493 6.803867 5.239971 3.441342 7.689151 8.725819 5.306578 7.740514 5.130941 8.996512 9.464212 6.467066 7.598122 2.173322 3.925263 1.094624 3.441794 2.180138 4.572458 6.248046 7.593765 9.343105 4.491812 8.752482 6.002239 5.427178 4.235675 10.527750 6.681779 8.525818 2.500433 5.021158 0.000000 5.467250 9.985502 11.186477 12.344923 4.698365 6.775573 5.453789 7.348613 6.778692 5.315397 3.441915 7.725991 8.720584 5.245454 7.699922 6.285482 9.023917 9.472837 6.394318 7.537241 3.925207 2.173078 3.441784 1.094620 2.180539 4.297926 5.801700 7.651911 9.323760 4.421035 8.717360 7.281324 6.504551 6.080502 10.532878 6.594326 8.458941 5.020898 2.501365 4.348249 0.000000 6.232092 10.894472 12.137303 13.318425 5.424720 7.644676 6.246688 8.279763 7.672031 5.919459 3.926445 8.590539 9.706488 5.922938 8.601538 6.320284 9.955797 10.463026 7.091254 8.354130 3.442052 3.441991 2.179131 2.179203 1.094640 4.931348 6.688823 8.437440 10.330630 4.935050 9.665892 7.352929 6.450716 5.747988 11.552724 7.181763 9.271267 4.345351 4.346063 2.512134 2.512184 0.000000 0.3752232 0.1395440 0.1069269 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 88147 LenC2= 14614 LenP2D= 46296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.07D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1027.39752605842 -1027.35331294750 0.044213110918 -1027.64567697862 -0.292364031119 -1027.67793523792 -0.032258259298 -1027.74706469640 -0.069129458477 -1027.74504476969 0.002019926711 -1027.76396510626 -0.018920336568 -1027.76483262866 -0.000867522402 -1027.76490491065 -0.000072281991 -1027.76491573650 -0.000010825852 -1027.76482614430 0.000089592202 -1027.76484024218 -0.000014097877 -1027.76482814722 0.000012094960 -1027.76484040524 -0.000012258020 -1027.76484124989 -0.000000844659 -1027.76484125961 -0.000000009715 -1027.76484126080 -0.000000001194 -1027.76484126090 -0.000000000099 -1027.76484126096 -0.000000000059 -1027.76484126 19 1.024538725942e+03 -6.436039686202e+03 2.348606020336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. 1.48813071e+00 4.77430492e-01 1.52116137e-02 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029337465 -0.032784835 -0.015540742 -0.015123006 -0.011779370 -0.023723932 0.018705786 0.015758122 -0.040803913 -0.040116661 -0.032034556 0.069767951 0.005296091 -0.015729308 -0.001466925 -0.040442832 0.007454713 -0.002989964 0.005176831 0.008808950 0.002237374 -0.011803424 0.006050388 -0.000240883 -0.006385799 0.022558198 0.001861643 0.006790597 -0.015390898 -0.005617717 0.010711097 0.006737955 0.003058748 -0.013784996 -0.005717849 -0.000283672 -0.006858205 0.004647783 -0.000316282 0.021707081 0.012735112 0.003331750 -0.009962970 0.007568769 -0.000029325 -0.016033933 -0.015045215 0.005484509 0.024076561 0.005965411 -0.004149618 0.002234559 0.031030748 0.001654114 0.021030621 -0.010010480 0.000619573 -0.020897366 0.009216739 -0.000825811 0.003726073 0.000976605 0.015393612 0.005286097 0.002808108 -0.015768760 0.004398223 -0.004113747 0.009635160 0.004912025 -0.001982371 -0.010478473 0.010990497 -0.008295930 0.000518938 0.010768215 0.008693944 0.002348466 -0.010698578 0.003251977 0.001184236 0.004445817 -0.004002433 -0.000802635 0.002169798 0.004618604 0.000820453 0.000799004 -0.007792331 -0.000759852 -0.005603249 0.000151220 -0.000514982 -0.006341486 -0.001829672 0.003663369 0.003118573 -0.004097715 0.000980613 0.006338619 0.003144480 0.001587635 -0.004929757 0.000729265 -0.000921767 0.005199945 0.002020970 0.000657271 -0.001242857 0.005584289 0.000540291 -0.003465273 0.002478919 0.004158175 -0.002898934 0.003372871 -0.004419524 0.001741449 -0.001908164 0.005249723 0.002666685 -0.000632673 -0.005150946 0.004961618 -0.003216591 0.000052122 0.069767951 0.013311601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.81846915943 -1027.81854026322 -0.000071103783 -1027.81853750301 0.000002760205 -1027.81854060316 -0.000003100145 -1027.81854077151 -0.000000168355 -1027.81854085004 -0.000000078529 -1027.81854085181 -0.000000001773 -1027.81854085206 -0.000000000248 -1027.81854085208 -0.000000000017 -1027.81854085 9 1.022619346677e+03 -6.322622379271e+03 2.293437510026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.279464 -14.231093 -14.205612 -14.186118 -10.124981 -10.106495 -10.099658 -10.076287 -10.071714 -10.069554 -10.068509 -10.054082 -10.050764 -10.050351 -10.049406 -10.045291 -10.044467 -10.042233 -10.038490 -10.035022 -10.034760 -10.026421 -10.026356 -10.024738 -10.014945 -1.169825 -1.065712 -1.036412 -0.936163 -0.928361 -0.904347 -0.866334 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0.159512 0.165679 0.171135 0.176006 0.178221 0.182131 0.187004 0.188686 0.193957 0.200355 0.204138 0.206815 0.213491 0.222122 0.226345 0.228140 0.233157 0.234639 0.243676 0.247513 0.251130 0.252857 0.258894 0.261834 0.269203 0.271330 0.277896 0.280041 0.283782 0.284301 0.292900 0.297231 0.302943 0.304570 0.311588 0.320106 0.323098 0.326445 0.332079 0.338383 0.341932 0.349399 0.362658 0.367087 0.377829 0.384790 0.394129 0.397222 0.401344 0.415209 0.427832 0.430714 0.436725 0.445786 0.455638 0.461238 0.467008 0.472241 0.478666 0.497270 0.500886 0.504177 0.509482 0.519646 0.525930 0.540117 0.541198 0.548889 0.556795 0.569587 0.582432 0.598707 0.604354 0.610831 0.625872 0.647882 0.657180 0.695939 0.723516 0.737252 0.750066 0.778778 0.794632 0.810268 0.812012 0.829310 0.832793 0.838372 0.852075 0.862562 0.868053 0.885553 0.902681 0.916703 0.927179 0.940502 0.949839 0.958591 0.990391 0.999427 1.021898 1.027249 1.040358 1.044987 1.050584 1.056369 1.060282 1.089089 1.113408 1.119038 1.126846 1.141778 1.162856 1.191271 1.197552 1.229243 1.243847 1.247236 1.286936 1.335108 1.384480 1.401898 1.415994 1.458714 22.133207 22.297092 22.319051 22.384892 22.400850 22.426741 22.432768 22.445801 22.452744 22.491545 22.498835 22.524439 22.543652 22.551412 22.558687 22.588885 22.599606 22.620351 22.637590 22.656808 22.671033 31.067860 31.368204 31.385899 31.427414 22.041728 22.045268 22.048094 22.046091 15.953509 15.953760 15.955190 15.957449 15.952780 15.952247 15.952044 15.953173 15.953089 15.953950 15.952114 15.954974 15.953289 15.953617 15.954839 15.954490 15.954587 15.955616 15.955560 15.955920 15.956510 2.401077 1.871547 2.214721 1.553216 1.543329 1.522674 1.534821 1.681741 1.584240 1.600634 1.703102 1.680583 1.611997 1.702399 1.668233 1.469359 1.495719 1.661996 1.526777 1.454549 1.486087 1.287131 1.325541 1.434517 1.417211 1.390701 1.595401 1.425467 1.414010 1.252956 1.253291 1.630075 1.320333 1.435316 1.372506 1.272102 1.231398 1.568223 1.812288 1.187670 1.118109 1.572152 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1.926923 2.059838 2.079626 1.875210 1.966432 1.682618 1.715658 1.863177 2.336067 2.381871 1.802652 2.602663 2.104489 2.273676 2.353121 2.266036 2.320392 2.924415 2.880008 2.195677 2.411586 2.583039 2.073359 2.047617 2.357333 1.977142 2.322289 2.347269 2.821302 2.469007 2.666322 2.568019 2.222371 2.339321 2.384904 2.444759 2.635157 2.609723 2.794947 2.837066 2.926387 2.913164 2.839200 3.014610 2.896859 2.750699 2.934374 2.877581 2.909170 2.809904 3.062534 2.814880 2.867940 2.877154 2.676204 2.965515 2.699213 2.671482 2.717252 2.902122 2.910925 2.900728 2.633680 2.939842 2.872929 2.984350 3.034484 3.062468 2.757200 2.974775 2.815567 3.044886 2.932711 3.534723 3.051540 2.933653 2.942990 3.781586 3.313611 2.987365 3.859325 57.408850 57.406406 57.406411 57.412891 57.408693 57.404137 57.406847 57.399179 57.408825 57.401977 57.397828 57.402117 57.399142 57.395766 57.399256 57.400449 57.401221 57.400049 57.384757 57.383279 57.380010 80.096511 80.067963 80.059865 80.052059 1.022619346677D+03 PT14121.400S 2017-07-28T16:58:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H H H H H H H H H H H H H H H H -0.121248 -0.088072 -0.006354 0.008118 0.068019 0.218420 0.234229 0.279418 0.315517 -0.428601 0.246883 -0.474652 -0.372887 -0.349130 -0.383805 -0.662048 0.281416 -0.387136 -0.245035 -0.220145 -0.376912 -0.383261 -0.229750 -0.218792 -0.226435 0.303823 0.273541 0.276249 0.252177 0.279370 0.250394 0.243238 0.262215 0.244898 0.281657 0.268774 0.268584 0.264243 0.267689 0.261098 0.261319 0.262979 1.00000 -10.10649 -10.09966 -10.07629 -10.07171 -10.06955 -10.06851 -10.05408 -10.05076 -10.05035 -10.04941 -10.04529 -10.04447 -10.04223 -10.03849 -10.03502 -10.03476 -10.02642 -10.02636 -10.02474 -10.01495 -1.16983 -1.06571 -1.03641 -0.93616 -0.92836 -0.90435 -0.86633 -0.86129 -0.83869 -0.81672 -0.81166 -0.80435 -0.79908 -0.74604 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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 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 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 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 C 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 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 1.15930 0.83085 0.83444 0.75742 0.98986 1.00097 1.05773 0.04832 0.11978 0.39209 1.15971 0.83028 0.88433 0.77038 0.79676 1.04494 1.07202 -0.08386 0.25354 0.32192 1.15948 0.83071 0.89203 0.50702 1.01482 0.98387 1.01191 -0.02124 0.31045 0.30275 1.16064 0.82936 0.97528 0.86225 0.90930 0.79609 0.91433 0.15175 0.17291 0.22358 1.17444 0.81364 0.76962 0.40958 0.87848 0.93166 0.72755 -0.00499 0.04315 0.18781 1.17432 0.81375 0.75625 0.37029 0.83577 0.92518 0.82593 -0.01529 -0.13382 0.19827 1.17428 0.81373 0.74672 0.49916 0.93338 0.89268 0.80289 -0.22101 -0.07642 0.23084 1.17428 0.81373 0.74830 0.49378 0.93057 0.89868 0.79627 -0.13520 -0.20159 0.21282 1.17435 0.81369 0.75386 0.46460 0.91202 0.93296 0.75550 -0.20840 -0.13564 0.20701 1.17432 0.81414 0.73775 0.67032 0.99722 0.70275 0.93374 0.19631 0.04041 0.11141 1.17429 0.81384 0.74296 0.47504 0.86212 0.83107 0.92941 -0.06462 0.19480 -0.16652 1.17425 0.81396 0.74264 0.58859 0.89888 0.95504 0.79964 0.12052 0.17125 0.23994 1.17435 0.81395 0.75153 0.58244 0.91076 0.95932 0.75064 0.03652 0.15423 0.21951 1.17439 0.81389 0.75727 0.59218 0.93853 0.93789 0.73157 0.14114 0.03225 0.20975 1.17434 0.81397 0.75072 0.57066 0.95279 0.91048 0.76067 0.14098 0.06417 0.22473 1.17421 0.81438 0.72433 0.70088 0.94171 0.92075 0.85988 0.20667 0.20006 0.11751 1.17440 0.81391 0.76855 0.40986 0.87169 0.90036 0.80094 -0.12208 -0.08799 0.20985 1.17435 0.81399 0.74929 0.57912 0.95878 0.89790 0.76709 0.17418 0.01863 0.22554 1.17441 0.81407 0.75703 0.55972 0.94239 0.92794 0.73643 0.09108 0.02252 0.22336 1.17446 0.81402 0.76183 0.56256 0.91682 0.96256 0.70748 -0.03351 0.14161 0.21172 1.17439 0.81399 0.75264 0.55268 0.89362 0.79252 0.92377 0.10247 0.18234 0.16871 1.17439 0.81399 0.75123 0.56003 0.88938 0.79850 0.92193 0.08692 0.19943 0.15778 1.17442 0.81412 0.75749 0.53877 0.88048 0.77795 0.94315 0.05496 0.19406 0.08129 1.17442 0.81412 0.75770 0.53774 0.88175 0.77497 0.94407 0.06455 0.17111 0.09365 1.17444 0.81413 0.75898 0.55534 0.91181 0.77746 0.90619 0.15292 0.20361 -0.03418 0.51086 0.20868 0.51338 0.23289 0.51096 0.19952 0.51474 0.24184 0.51064 0.21335 0.51568 0.24005 0.50970 0.24106 0.50515 0.23816 0.50965 0.24457 0.50917 0.22128 0.51125 0.22659 0.51152 0.22782 0.51354 0.22911 0.51293 0.22757 0.51235 0.23202 0.51221 0.23138 0.51207 0.23027 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 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 H H H H H H H H H H H H H H H H H -0.190753 -0.050017 0.008197 0.004496 0.069063 0.249335 0.203730 0.268364 0.330049 -0.378380 0.207592 -0.504715 -0.353254 -0.328838 -0.363516 -0.660373 0.260518 -0.358866 -0.248951 -0.219550 -0.357129 -0.353583 -0.216689 -0.214083 -0.220692 0.280454 0.253735 0.289512 0.243427 0.276015 0.244274 0.249239 0.256692 0.245785 0.269544 0.262157 0.260658 0.257350 0.259507 0.255623 0.256415 0.257658 1.00000 1.14318915e+00 3.14234070e-01 4.35969724e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9057 0.7987 0.1108 3.0155 -93.8842 -101.9085 -137.7160 -10.0439 -0.4292 1.1080 17.2854 9.2610 -26.5464 -10.0439 -0.4292 1.1080 137.3849 93.7843 2.8466 29.9277 -17.3001 -3.0902 26.2291 -21.4739 16.9998 0.7678 -8329.3591 -2769.8282 -456.8906 -278.9830 -123.3449 222.2192 8.1202 -86.8965 -38.3340 -1764.2461 -1470.1505 -672.1971 0.8133 -1.0646 -3.9509 0 -1027.8185409 9.631E-9 4.4E-5 12.8512582,6.885351,-19.7366092,-7.467407,-0.3190824,0.8237627 C01 [X(C21H17N4)] 1.1972189 0.3843871 0.0726719 @ -0.000114502 0.000054631 -0.000003063 0.000134635 -0.000074372 0.000030814 -0.000181315 -0.000086985 -0.000121807 0.000078984 0.000078055 0.000063611 0.000052204 0.000106208 0.000034593 0.000128384 0.000026810 0.000008506 -0.000067831 -0.000096518 0.000018794 0.000021420 -0.000013869 -0.000029247 -0.000003273 -0.000039724 -0.000003763 -0.000019396 -0.000004114 -0.000096933 -0.000011280 -0.000018781 -0.000037219 -0.000090517 -0.000055391 -0.000023284 0.000000756 -0.000017363 0.000010244 0.000015294 0.000038378 0.000009853 0.000032283 -0.000005460 -0.000009189 0.000010253 0.000008660 0.000089931 0.000031314 0.000164213 0.000056272 -0.000002974 -0.000036877 -0.000004854 -0.000005043 -0.000028226 -0.000007221 -0.000002727 -0.000004509 -0.000002091 0.000001891 0.000025265 -0.000005870 0.000005202 -0.000029520 0.000013258 0.000003759 -0.000012715 -0.000015349 -0.000014500 0.000004362 0.000018911 -0.000021319 0.000010732 0.000017225 -0.000002883 -0.000013605 0.000036789 0.000027648 0.000002734 0.000026260 -0.000010984 0.000035305 0.000002608 0.000002459 -0.000001180 -0.000014077 -0.000009253 0.000003103 0.000003481 0.000007332 0.000002105 -0.000004938 0.000028832 0.000001984 -0.000004947 -0.000003548 0.000009578 -0.000028092 -0.000017312 -0.000002884 -0.000023224 0.000016614 -0.000002555 -0.000015135 -0.000014588 0.000000319 0.000000282 0.000010432 -0.000013446 -0.000007498 0.000001146 -0.000007401 -0.000013852 0.000003871 -0.000007543 0.000017940 -0.000005745 0.000003696 -0.000006436 -0.000003487 -0.000007106 0.000015104 -0.000012235 0.000004006 0.000003614 308.2514999999998 AuxInfo=1/0/N:16,10,25,23,24,20,19,21,22,15,14,18,13,12,11,17,9,8,7,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2/rA:42NN2N2N1C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1;s5;s6;s8;s7;s9;s10;s2s12;s13s17;s14;s15s19;s11;s11;s21;s22;s23s24;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000149516 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H17N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2514999999998 1 1 AuxInfo=1/0/N:16,10,25,23,24,20,19,21,22,15,14,18,13,12,11,17,9,8,7,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2/rA:42NN2N2N1C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1;s5;s6;s8;s7;s9;s10;s2s12;s13s17;s14;s15s19;s11;s11;s21;s22;s23s24;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29452.inp" -scrdir="/scratch/" chk=000149516-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 000149516 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 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 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 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 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 (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| 0.000205 0.000057 0.059710 0.019416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.644828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1978.7469895947 284 668 284 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 42 42 42 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 0 308.2514999999998 AuxInfo=1/0/N:16,10,25,23,24,20,19,21,22,15,14,18,13,12,11,17,9,8,7,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2/rA:42NN2N2N1C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1;s5;s6;s8;s7;s9;s10;s2s12;s13s17;s14;s15s19;s11;s11;s21;s22;s23s24;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854225 0.000000 6.029011 1.273868 0.000000 7.198884 2.442446 1.181160 0.000000 1.367069 6.103672 7.222134 8.371063 0.000000 1.428542 3.703855 4.783454 5.927194 2.444722 0.000000 2.437622 6.496294 7.465823 8.546727 1.438680 2.855916 0.000000 2.473145 4.271459 5.092878 6.121991 2.855132 1.439303 2.488349 0.000000 2.859167 5.723329 6.530663 7.532966 2.497624 2.503147 1.444704 1.452977 0.000000 1.510112 5.016107 6.280085 7.457099 2.488931 2.523763 3.822573 3.845942 4.369113 0.000000 2.474841 7.323254 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6.650257 3.876821 3.047261 4.914651 4.279115 5.094900 2.213787 4.440828 2.804868 5.050064 6.135666 6.420004 1.102355 3.904534 4.921236 7.245803 7.362947 4.517866 5.482235 5.587811 6.387713 6.434028 3.111826 2.613114 2.332390 6.054914 6.361731 6.878488 0.000000 3.476722 5.600304 6.827770 7.930293 4.355988 4.206567 5.676920 5.561479 6.200817 2.165643 4.368844 4.042977 6.504397 6.742066 7.597562 1.103798 5.283867 6.411895 8.018971 8.389398 4.337818 5.112075 5.036942 5.711734 5.678000 2.521594 2.503029 3.289182 7.531483 6.702313 8.199223 1.784705 0.000000 2.847724 6.027215 7.228602 8.360152 3.333140 3.743275 4.515720 4.832146 5.167169 2.192533 3.335539 4.092962 5.929998 5.437288 6.477469 1.102826 5.350275 6.163199 6.673878 7.120010 2.996097 4.445547 3.914127 5.103550 4.882070 2.500283 3.116225 3.773386 6.833326 5.385345 7.168390 1.788983 1.782069 0.000000 5.362636 2.799210 2.651130 3.227392 6.190716 3.934141 5.934856 3.458831 4.687594 6.228833 7.657815 3.452517 2.161681 7.175621 5.044988 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3.441915 7.725991 8.720583 5.245454 7.699922 6.285482 9.023917 9.472837 6.394318 7.537241 3.925208 2.173077 3.441784 1.094620 2.180539 4.297926 5.801700 7.651910 9.323759 4.421035 8.717360 7.281323 6.504551 6.080502 10.532878 6.594325 8.458942 5.020898 2.501365 4.348249 0.000000 6.232091 10.894471 12.137303 13.318425 5.424719 7.644676 6.246688 8.279763 7.672031 5.919459 3.926445 8.590539 9.706487 5.922937 8.601538 6.320284 9.955797 10.463026 7.091254 8.354130 3.442052 3.441991 2.179131 2.179203 1.094640 4.931348 6.688823 8.437440 10.330630 4.935049 9.665892 7.352928 6.450717 5.747988 11.552724 7.181762 9.271266 4.345351 4.346063 2.512133 2.512184 0.000000 C21H17N4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2514999999998 AuxInfo=1/0/N:16,10,25,23,24,20,19,21,22,15,14,18,13,12,11,17,9,8,7,6,5,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2/rA:42NN2N2N1C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1;s5;s6;s8;s7;s9;s10;s2s12;s13s17;s14;s15s19;s11;s11;s21;s22;s23s24;s10;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3752232 0.1395440 0.1069269 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= 88147 LenC2= 14614 LenP2D= 46296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.07D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1027.44314187165 -1027.42825068171 0.014891189942 -1026.41310279962 1.015147882089 -1027.59733876267 -1.184235963043 -1027.64620614514 -0.048867382476 -1027.54906649914 0.097139646005 -1027.78865136732 -0.239584868182 -1027.81532991376 -0.026678546446 -1027.81759018991 -0.002260276150 -1027.81803331584 -0.000443125927 -1027.81817697653 -0.000143660691 -1027.81829111224 -0.000114135709 -1027.81834091428 -0.000049802039 -1027.81834613765 -0.000005223373 -1027.81849615055 -0.000150012896 -1027.81850618367 -0.000010033124 -1027.81846893031 0.000037253363 -1027.81850697408 -0.000038043765 -1027.81850989010 -0.000002916028 -1027.81850991853 -0.000000028426 -1027.81850991928 -0.000000000748 -1027.81850991934 -0.000000000063 -1027.81850991936 -0.000000000022 -1027.81850992 23 1.022619536950e+03 -6.322622682420e+03 2.293437645956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 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= 750000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.73D+03 2.30D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.00D+03 6.91D+00. 126 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.11D+00 3.45D-01. 126 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.75D-03 7.16D-03. 98 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 9.82D-07 9.29D-05. 17 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 9.91D-11 6.62D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 9.67D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.756 -26.013 277.360 1.088 -2.698 140.331 994.359 -65.081 576.168 3.117 -13.982 269.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8239.299S 2017-07-30T13:40:13.000+02:00 -14.27947 -14.23109 -14.20561 -14.18612 -10.12497 -10.10650 -10.09966 -10.07628 -10.07171 -10.06955 -10.06851 -10.05408 -10.05076 -10.05035 -10.04941 -10.04529 -10.04446 -10.04223 -10.03849 -10.03502 -10.03476 -10.02642 -10.02635 -10.02473 -10.01494 -1.16983 -1.06571 -1.03641 -0.93616 -0.92836 -0.90434 -0.86633 -0.86129 -0.83870 -0.81672 -0.81166 -0.80435 -0.79907 -0.74604 -0.74424 -0.72846 -0.69212 -0.68711 -0.67650 -0.67059 -0.66102 -0.62966 -0.60790 -0.60624 -0.58661 -0.58317 -0.57250 -0.56886 -0.55775 -0.55225 -0.54574 -0.53819 -0.53132 -0.52655 -0.52249 -0.51757 -0.51171 -0.50098 -0.49909 -0.49596 -0.48994 -0.48652 -0.47265 -0.47027 -0.46068 -0.45254 -0.44500 -0.44038 -0.43907 -0.43743 -0.42595 -0.42303 -0.41644 -0.38715 -0.38411 -0.36681 -0.35779 -0.35086 -0.34951 -0.32284 -0.24531 -0.21047 -0.20178 -0.18101 -0.16925 -0.16704 -0.15839 -0.14220 -0.11460 -0.06175 -0.04992 -0.04830 -0.03633 -0.03175 -0.02671 -0.02109 -0.01695 -0.00898 -0.00318 0.00275 0.00590 0.01316 0.01603 0.01818 0.02525 0.02917 0.03401 0.03572 0.03815 0.05175 0.05663 0.06042 0.06288 0.06437 0.07844 0.07994 0.08823 0.09316 0.10002 0.10282 0.10756 0.11844 0.12339 0.12503 0.13215 0.13949 0.14240 0.14835 0.15181 0.15722 0.15952 0.16569 0.17114 0.17601 0.17823 0.18215 0.18701 0.18870 0.19397 0.20036 0.20414 0.20682 0.21351 0.22212 0.22636 0.22814 0.23316 0.23464 0.24368 0.24751 0.25113 0.25286 0.25890 0.26184 0.26920 0.27135 0.27790 0.28004 0.28378 0.28431 0.29290 0.29723 0.30294 0.30457 0.31159 0.32011 0.32311 0.32645 0.33208 0.33839 0.34194 0.34939 0.36266 0.36708 0.37783 0.38479 0.39413 0.39723 0.40134 0.41521 0.42782 0.43072 0.43673 0.44579 0.45564 0.46125 0.46701 0.47225 0.47867 0.49727 0.50089 0.50419 0.50949 0.51965 0.52593 0.54013 0.54120 0.54889 0.55681 0.56959 0.58244 0.59871 0.60436 0.61083 0.62589 0.64787 0.65719 0.69593 0.72351 0.73726 0.75006 0.77877 0.79463 0.81027 0.81202 0.82931 0.83279 0.83837 0.85208 0.86256 0.86805 0.88554 0.90266 0.91672 0.92718 0.94050 0.94983 0.95858 0.99038 0.99943 1.02190 1.02724 1.04034 1.04497 1.05057 1.05637 1.06028 1.08908 1.11341 1.11903 1.12683 1.14177 1.16286 1.19128 1.19755 1.22924 1.24384 1.24723 1.28693 1.33512 1.38448 1.40190 1.41599 1.45871 22.13321 22.29709 22.31905 22.38489 22.40085 22.42674 22.43277 22.44580 22.45275 22.49155 22.49884 22.52444 22.54365 22.55142 22.55869 22.58889 22.59961 22.62035 22.63759 22.65681 22.67104 31.06786 31.36821 31.38590 31.42741 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 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 H H H H H H H H H H H H H H H H H -0.190856 -0.050015 0.008217 0.004483 0.069348 0.249378 0.203737 0.268212 0.330040 -0.378251 0.207661 -0.504688 -0.353255 -0.328844 -0.363548 -0.660387 0.260505 -0.358846 -0.248962 -0.219582 -0.357203 -0.353617 -0.216666 -0.214102 -0.220709 0.280399 0.253714 0.289513 0.243421 0.276001 0.244266 0.249236 0.256688 0.245774 0.269530 0.262162 0.260668 0.257372 0.259500 0.255614 0.256426 0.257664 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.190856 -0.050015 0.008217 0.004483 0.069348 0.249378 0.203737 0.268212 0.330040 0.155862 0.207661 -0.215175 -0.109834 -0.052843 -0.119282 0.091311 0.260505 -0.089316 0.013199 0.041086 -0.099830 -0.094117 0.038948 0.042323 0.036955 1.00000 -1.17965439e+00 4.38641690e-01 -4.34319013e-02 4.60755607e+02 -2.60126650e+01 2.77360412e+02 1.08795320e+00 -2.69787861e+00 1.40331250e+02 -8.8478 -4.4719 -0.0006 -0.0004 0.0005 1.4314 24.8079 36.4391 53.7356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7302 36.3786 53.7254 60.9269 69.9610 89.2273 96.8679 117.8279 128.5017 185.9910 188.2375 197.8152 215.2653 242.5796 258.4182 286.1099 296.6118 326.6439 377.4655 394.2713 400.1073 421.9646 435.9062 449.8823 464.3124 485.7843 500.4656 516.4278 540.7546 553.1111 605.9090 606.7849 624.9660 627.3112 642.1734 680.3655 695.5871 706.2195 718.7205 729.1886 754.3517 775.8311 786.2944 791.0003 804.2621 840.1356 864.4078 870.5526 886.3376 890.5826 919.8748 940.2322 968.5585 973.1714 983.8772 986.2412 989.8741 990.0128 1014.4485 1015.9223 1022.3783 1038.4692 1044.8162 1083.6339 1087.3345 1099.5103 1119.4328 1124.3079 1167.9358 1183.8557 1184.7642 1193.7015 1195.3520 1223.0726 1256.2027 1277.0087 1293.7126 1315.8176 1329.1885 1345.3977 1347.9607 1368.0295 1379.1457 1384.4898 1398.7682 1403.7142 1427.0022 1430.6031 1444.5377 1455.0878 1469.3374 1476.5005 1483.2947 1492.4454 1503.7320 1528.8922 1551.7113 1570.9079 1580.4867 1603.7297 1614.2642 1626.2843 2053.0674 3004.8504 3056.3441 3101.6304 3104.6826 3128.6877 3135.9042 3136.5250 3151.1979 3153.0129 3153.8532 3163.8322 3165.2554 3175.1932 3179.0693 3183.5594 3187.8787 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