Gaussian 09 GINC-KIMIK2121 CBGUSER 000017874 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2674999999998 0 1 AuxInfo=1/0/N:25,24,23,19,22,17,20,15,21,13,16,12,14,10,18,8,11,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s4;s3;s9s10;s4;s8s12;s6;s5;s7;s8;s14;s15s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6555.inp" -scrdir="/scratch/" chk=000017874.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017874 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 2 3 4 5 8 6 10 9 12 7 15 7 14 16 13 17 11 20 11 26 22 13 27 28 18 29 19 30 21 31 19 32 21 25 33 23 34 35 24 36 24 37 38 39 40 41 1.4236 1.4155 1.4335 1.4196 1.422 1.4378 1.4141 1.4343 1.4085 1.4308 1.4196 1.4212 1.4239 1.4229 1.3887 1.3962 1.4065 1.4221 1.4 1.0882 1.408 1.3892 1.0866 1.0883 1.3937 1.0872 1.3921 1.0865 1.3928 1.0867 1.3819 1.0878 1.3769 1.4908 1.0859 1.3974 1.0868 1.0862 1.3907 1.0888 1.3843 1.0859 1.0854 1.0948 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 6 1 1 9 2 2 7 3 3 7 5 5 6 2 2 13 4 4 11 3 3 11 9 9 10 4 4 13 8 8 12 6 6 18 5 5 19 7 7 21 8 8 19 14 14 21 15 15 17 9 9 23 16 16 18 11 11 24 20 20 24 22 22 23 18 18 18 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 25 25 25 3 4 4 5 8 8 6 10 10 9 12 12 7 15 15 7 14 14 6 16 16 13 17 17 11 20 20 11 26 26 10 22 22 13 27 27 12 28 28 18 29 29 19 30 30 21 31 31 19 32 32 21 25 25 17 33 33 23 34 34 18 35 35 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 119.2225 120.2101 120.5674 121.1159 119.3923 119.4918 120.3661 116.8622 122.7718 120.61 117.698 121.6921 119.6239 117.1786 123.1974 119.9398 122.7207 117.3395 119.7318 122.4117 117.8565 120.0868 121.0337 118.8794 118.4676 125.0702 116.4622 123.8176 120.0147 116.1677 119.6752 120.7132 119.6116 122.2233 121.6812 116.0955 120.3895 121.0752 118.5353 123.1948 120.8457 115.9594 122.6661 121.5928 115.7411 123.0343 121.4148 115.5509 120.0242 121.1345 118.8413 119.3218 120.3401 120.3381 119.6056 120.1157 120.2787 122.435 121.2578 116.3071 119.2531 119.4301 121.3168 121.2604 120.4815 118.2581 119.7986 119.9927 120.2087 119.3306 120.2779 120.3915 110.1302 110.5324 111.7811 108.9793 108.099 107.2158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 5 5 1 1 10 10 1 1 6 6 1 1 12 12 1 1 9 9 2 2 15 15 2 2 7 7 3 3 14 14 3 3 7 7 5 5 6 6 2 2 17 17 2 2 13 13 4 4 20 20 4 4 11 11 3 3 26 26 9 9 10 10 4 4 27 27 6 6 29 29 5 5 30 30 7 7 31 31 8 8 32 32 14 14 25 25 14 14 14 21 21 21 9 9 34 34 11 11 36 36 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 7 7 7 7 15 15 15 15 7 7 7 7 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 11 11 11 11 20 20 20 20 11 11 11 11 22 22 22 22 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 5 8 5 8 6 10 6 10 9 12 9 12 7 15 7 15 13 17 13 17 7 14 7 14 11 26 11 26 11 20 11 20 13 27 13 27 6 16 6 16 19 30 19 30 5 16 5 16 18 29 18 29 21 31 21 31 12 28 12 28 19 32 19 32 10 22 10 22 23 34 23 34 9 22 9 22 24 36 24 36 8 28 8 28 21 25 21 25 17 33 17 33 18 35 18 35 15 33 15 33 16 35 16 35 39 40 41 39 40 41 24 37 24 37 23 38 23 38 22 38 22 38 -0.014 179.9861 179.9768 -0.0231 0.0231 -179.9632 -179.9676 0.046 -179.9909 0.0223 -0.0002 -179.9871 0.0001 -179.9724 -180.0 0.0275 0.0046 -179.9954 -179.9953 0.0047 -0.0186 179.9769 179.9669 -0.0375 -0.0537 179.9567 179.9603 -0.0294 -0.0415 179.9653 179.9448 -0.0484 -0.0033 179.9823 -179.9899 -0.0044 0.0046 179.9903 179.9754 -0.0389 -0.043 179.9822 179.9855 0.0108 0.0046 -179.9818 -179.9912 0.0224 -179.9947 -0.0852 0.001 179.9105 179.9851 0.0159 -0.0289 -179.9981 0.0145 -179.9985 -179.9856 0.0015 -0.0241 179.9924 179.9759 -0.0076 0.0354 -179.9648 -179.9708 0.029 179.9835 -0.0196 -0.0099 179.9871 0.0128 -179.987 -179.9972 0.003 -0.0158 179.9848 179.984 -0.0154 -0.0153 179.9974 179.9984 0.0111 -0.0199 -179.9778 -179.9335 0.1086 0.0248 -179.9763 -179.999 -0.0002 0.0104 -179.909 179.9812 0.0618 0.0096 -179.9893 179.9935 -0.0054 0.014 179.9318 179.9719 -0.1102 -71.9815 48.4938 167.8346 108.0611 -131.4637 -12.1228 -0.0234 179.9982 179.9795 0.0011 -0.0184 -179.989 179.9811 0.0104 0.0373 -179.9921 -179.9844 -0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14505 LenP2D= 46517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.22D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.01677 0.01703 0.01725 0.01748 0.01770 0.01775 0.01788 0.01798 0.01807 0.01825 0.01852 0.01864 0.01928 0.01954 0.01971 0.01975 0.01982 0.01991 0.01994 0.02001 0.02006 0.02040 0.02066 0.02097 0.02099 0.02156 0.02200 0.02213 0.02214 0.02221 0.02235 0.02241 0.02257 0.02270 0.02287 0.07148 0.07255 0.13085 0.15993 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16020 0.16178 0.16253 0.16956 0.21999 0.22143 0.22416 0.22566 0.22883 0.23461 0.23620 0.23873 0.24441 0.24681 0.24840 0.24898 0.24977 0.25004 0.25157 0.27482 0.28440 0.32595 0.33455 0.34190 0.34227 0.34335 0.34931 0.34998 0.35061 0.35084 0.35167 0.35198 0.35213 0.35225 0.35262 0.35291 0.35321 0.35368 0.35497 0.36009 0.36851 0.38501 0.39347 0.39709 0.40050 0.40252 0.40481 0.40911 0.41522 0.41774 0.42300 0.42750 0.43401 0.44459 0.44925 0.45215 0.45390 0.45438 0.45804 0.46052 0.46206 0.46483 0.46954 0.47755 0.48265 0.50042 0.89531 RFO step: Lambda=-8.49661499D-06. 1 2 0.00029913 0.00000008 0.00000051 0.00000051 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.73802 2.75150 2.71796 2.72399 2.72791 2.79501 2.64855 2.74679 2.72633 2.78668 2.67602 2.70859 2.69554 2.69417 2.71929 2.69158 2.72686 2.70940 2.69922 2.06695 2.71266 2.61368 2.06546 2.07100 2.65840 2.06729 2.67525 2.06575 2.64768 2.06558 2.64907 2.07102 2.68915 2.86941 2.06924 2.64255 2.06705 2.07152 2.63600 2.07174 2.70204 2.07010 2.06960 2.09235 2.08798 2.08543 2.08891 2.09529 2.09899 2.11534 2.08581 2.08204 2.08515 2.06668 2.13135 2.09879 2.07130 2.11310 2.08294 2.06961 2.13063 2.09670 2.11502 2.07146 2.09732 2.12130 2.06456 2.07983 2.09741 2.10595 2.06882 2.15703 2.05733 2.14190 2.10438 2.03690 2.09118 2.09166 2.10034 2.12199 2.08726 2.07393 2.11216 2.06865 2.10237 2.14241 2.08859 2.05219 2.12576 2.09932 2.05810 2.12618 2.09424 2.06276 2.09546 2.08152 2.10620 2.05753 2.11523 2.11034 2.09608 2.08636 2.10075 2.11785 2.09868 2.06666 2.10421 2.09197 2.08701 2.10966 2.07172 2.10181 2.10312 2.09298 2.08709 2.08675 2.10552 2.09091 1.93996 1.94859 1.94597 1.87023 1.87365 1.88171 0.00120 -3.13989 -3.14112 0.00098 -0.00116 3.14056 3.14116 -0.00031 -3.14149 -0.00038 -0.00063 3.14049 0.00107 -3.13961 -3.14103 0.00148 -0.00093 3.14038 3.14116 -0.00072 -0.00119 -3.13948 3.14028 0.00199 0.00093 -3.14077 -3.14054 0.00094 0.00096 -3.14056 -3.14014 0.00153 -0.00028 -3.14138 3.14083 -0.00027 -0.00342 3.13633 3.13722 -0.00621 -0.00115 3.13961 3.14138 -0.00104 0.00347 -3.13634 -3.14134 0.00203 3.14076 -0.00111 0.00242 -3.13945 3.14153 -0.00441 -0.00186 3.13538 0.00028 -3.14151 -3.14102 0.00038 -0.00042 -3.14154 3.14089 -0.00023 -0.00038 3.14132 3.14115 -0.00034 -3.14142 0.00043 0.00024 -3.14109 -0.00058 3.14090 3.14111 -0.00059 0.00017 -3.14153 -3.14131 0.00017 0.00033 -3.14106 3.14143 0.00004 -0.00688 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2.08552 2.08895 2.09526 2.09898 2.11515 2.08590 2.08214 2.08528 2.06672 2.13119 2.09872 2.07118 2.11329 2.08307 2.06949 2.13062 2.09663 2.11514 2.07141 2.09729 2.12142 2.06447 2.07962 2.09732 2.10625 2.06886 2.15698 2.05734 2.14200 2.10416 2.03702 2.09109 2.09154 2.10056 2.12216 2.08737 2.07365 2.11225 2.06888 2.10205 2.14259 2.08843 2.05217 2.12579 2.09916 2.05823 2.12626 2.09411 2.06281 2.09543 2.08158 2.10618 2.05740 2.11507 2.11062 2.09621 2.08636 2.10061 2.11791 2.09868 2.06660 2.10421 2.09192 2.08705 2.10975 2.07175 2.10168 2.10309 2.09277 2.08732 2.08673 2.10533 2.09112 1.94027 1.94850 1.94580 1.87018 1.87365 1.88173 0.00132 -3.13987 -3.14109 0.00091 -0.00127 3.14072 3.14114 -0.00006 3.14159 -0.00029 -0.00082 3.14048 0.00091 -3.13971 -3.14109 0.00149 -0.00090 3.14043 3.14109 -0.00076 -0.00105 -3.13890 3.14014 0.00229 0.00072 -3.14097 -3.14047 0.00102 0.00104 -3.14048 -3.14025 0.00142 -0.00034 -3.14149 3.14096 -0.00019 -0.00323 3.13646 3.13735 -0.00614 -0.00110 3.13961 3.14150 -0.00098 0.00329 -3.13647 3.14123 0.00147 3.14069 -0.00145 0.00279 -3.13935 -3.14108 -0.00415 -0.00135 3.13558 0.00029 -3.14144 -3.14105 0.00041 -0.00039 -3.14156 3.14094 -0.00023 -0.00040 3.14136 3.14112 -0.00030 -3.14147 0.00042 0.00020 -3.14110 -0.00049 3.14092 3.14120 -0.00057 0.00016 -3.14158 -3.14125 0.00019 0.00034 -3.14111 3.14150 0.00005 -0.00698 3.12067 3.13514 -0.02039 -0.00005 3.14152 -3.14078 0.00079 -0.00298 3.13910 -3.14000 0.00209 0.00081 -3.14076 -3.14122 0.00040 0.00700 -3.13508 -3.12070 0.02041 -1.34735 0.74002 2.84588 1.77989 -2.41594 -0.31007 0.00004 -3.14142 3.14134 -0.00012 0.00008 3.14158 -3.14136 0.00014 -0.00018 3.14150 3.14128 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000880 0.000175 0.001167 0.000299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.867532e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 2 3 4 5 8 6 10 9 12 7 15 7 14 16 13 17 11 20 11 26 22 13 27 28 18 29 19 30 21 31 19 32 21 25 33 23 34 35 24 36 24 37 38 39 40 41 1.4489 1.456 1.4383 1.4415 1.4435 1.4791 1.4016 1.4535 1.4427 1.4746 1.4161 1.4333 1.4264 1.4257 1.439 1.4243 1.443 1.4338 1.4284 1.0938 1.4355 1.3831 1.093 1.0959 1.4068 1.094 1.4157 1.0932 1.4011 1.0931 1.4018 1.0959 1.423 1.5184 1.095 1.3984 1.0938 1.0962 1.3949 1.0963 1.4299 1.0954 1.0952 1.1072 1.1049 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 3 1 1 5 1 1 6 1 1 9 2 2 7 3 3 7 5 5 6 2 2 13 4 4 11 3 3 11 9 9 10 4 4 13 8 8 12 6 6 18 5 5 19 7 7 21 8 8 19 14 14 21 15 15 17 9 9 23 16 16 18 11 11 24 20 20 24 22 22 23 18 18 18 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 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119.919 119.5813 119.562 120.6376 119.8004 111.1517 111.6462 111.4959 107.1565 107.3523 107.814 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 5 5 1 1 10 10 1 1 6 6 1 1 12 12 1 1 9 9 2 2 15 15 2 2 7 7 3 3 14 14 3 3 7 7 5 5 6 6 2 2 17 17 2 2 13 13 4 4 20 20 4 4 11 11 3 3 26 26 9 9 10 10 4 4 27 27 6 6 29 29 5 5 30 30 7 7 31 31 8 8 32 32 14 14 25 25 14 14 14 21 21 21 9 9 34 34 11 11 36 36 20 20 37 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 7 7 7 7 15 15 15 15 7 7 7 7 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 11 11 11 11 20 20 20 20 11 11 11 11 22 22 22 22 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 5 8 5 8 6 10 6 10 9 12 9 12 7 15 7 15 13 17 13 17 7 14 7 14 11 26 11 26 11 20 11 20 13 27 13 27 6 16 6 16 19 30 19 30 5 16 5 16 18 29 18 29 21 31 21 31 12 28 12 28 19 32 19 32 10 22 10 22 23 34 23 34 9 22 9 22 24 36 24 36 8 28 8 28 21 25 21 25 17 33 17 33 18 35 18 35 15 33 15 33 16 35 16 35 39 40 41 39 40 41 24 37 24 37 23 38 23 38 22 38 22 0.0685 -179.9024 -179.9729 0.0561 -0.0662 179.9405 179.9753 -0.0179 180.0059 -0.0217 -0.0358 179.9366 0.0614 -179.8865 -179.9676 0.0845 -0.0532 179.9303 179.9753 -0.0412 -0.0679 -179.8787 179.925 0.1143 0.0531 -179.9528 -179.9399 0.0541 0.0551 -179.9408 -179.9166 0.0875 -0.0161 -179.9877 179.956 -0.0156 -0.1962 179.6985 179.7497 -0.3555 -0.0661 179.8867 179.9876 -0.0597 0.1989 -179.6992 180.0143 0.1162 179.9521 -0.0635 0.1386 -179.877 -180.0033 -0.2525 -0.1067 179.6441 0.0162 -179.995 -179.9673 0.0215 -0.0238 -179.9967 179.9595 -0.0134 -0.0216 179.9844 179.9745 -0.0194 -179.9901 0.0247 0.0139 -179.9712 -0.0335 179.9604 179.9722 -0.0339 0.0099 -179.9966 -179.984 0.0095 0.019 -179.9696 179.9908 0.0022 -0.3943 178.842 179.621 -1.1427 0.0015 179.997 -179.9524 0.0432 -0.1562 179.8457 -179.9114 0.0905 0.0441 -179.9513 -179.9833 0.0212 0.3986 -179.6033 -178.84 1.1581 -77.2037 42.3894 163.0559 102.0096 -138.3973 -17.7308 0.0014 -179.9917 179.9868 -0.0063 0.0058 180.0006 -179.9877 0.0072 -0.0115 179.9936 179.9816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,15,21,13,16,12,14,10,18,8,11,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s4;s3;s9s10;s4;s8s12;s6;s5;s7;s8;s14;s15s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.423597 0.000000 1.415504 2.449049 0.000000 1.433478 2.476919 2.474330 0.000000 2.476049 1.419646 2.848352 3.782707 0.000000 2.475584 2.837337 1.437778 3.790671 2.466533 0.000000 2.862667 2.463850 2.475201 4.296120 1.430772 1.421191 0.000000 2.456822 1.422049 3.746064 2.842806 2.454655 4.259383 3.761614 0.000000 2.491133 3.790718 2.883691 1.434263 4.967093 4.321467 5.180616 4.277045 0.000000 2.410839 3.718748 1.414083 2.783582 4.261337 2.503574 3.787051 4.867453 2.426466 0.000000 2.834585 4.258165 2.482575 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0.24667 1.17434 0.81387 0.75858 0.34857 0.93677 0.91946 0.75751 -0.31690 -0.13404 0.20248 1.17434 0.81402 0.75202 0.52769 0.94377 0.93750 0.75719 0.07455 0.06477 0.24257 1.17434 0.81396 0.75063 0.53988 0.92019 0.94779 0.76053 0.04080 0.18165 0.24623 1.17433 0.81394 0.75052 0.54893 0.94371 0.93253 0.76920 0.19366 0.15507 0.24555 1.17433 0.81393 0.75187 0.55619 0.93404 0.94064 0.76116 0.13101 0.19766 0.24911 1.17436 0.81406 0.75420 0.51730 0.94630 0.92674 0.75901 0.14752 -0.02294 0.24456 1.17435 0.81407 0.75361 0.52313 0.94020 0.93814 0.75807 0.06456 0.05164 0.24120 1.17414 0.81426 0.72476 0.71802 0.93631 0.89056 0.93184 0.24977 0.16326 0.22882 0.52338 0.24149 0.52284 0.24832 0.52009 0.23920 0.52372 0.23984 0.52325 0.24072 0.52341 0.23978 0.52062 0.23216 0.52115 0.24254 0.52294 0.24878 0.52122 0.23229 0.52115 0.22595 0.52043 0.24457 0.52104 0.24090 0.51207 0.25040 0.51303 0.25668 0.51501 0.25960 0.3357 -0.5849 0.0287 0.6750 -121.3334 -120.7539 -152.9286 -1.8638 0.0850 -0.0850 10.3386 10.9180 -21.2566 -1.8638 0.0850 -0.0850 -14.1761 23.1598 0.5035 2.6233 0.4326 -0.0552 0.5460 2.1079 0.1908 -0.3648 -6033.1763 -4149.2995 -176.8653 63.2581 -3.4212 61.5266 -0.1084 1.7909 -2.4054 -1685.9962 -1303.7077 -864.9790 0.5650 1.4743 -0.3568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,15,21,13,16,12,14,10,18,8,11,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s4;s3;s9s10;s4;s8s12;s6;s5;s7;s8;s14;s15s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448895 0.000000 1.456029 2.511745 0.000000 1.438283 2.501018 2.509884 0.000000 2.518132 1.441474 2.916874 3.826544 0.000000 2.535079 2.901384 1.479058 3.854909 2.520586 0.000000 2.915052 2.517099 2.523980 4.353326 1.474648 1.433324 0.000000 2.498696 1.443547 3.828409 2.880178 2.489544 4.344908 3.835781 0.000000 2.507571 3.832280 2.904380 1.453538 5.025637 4.383334 5.241277 4.333689 0.000000 2.454861 3.778304 1.401550 2.847783 4.317903 2.521142 3.815017 4.953556 2.484365 0.000000 2.867558 4.316439 2.483728 2.489749 5.207515 3.845224 5.007665 5.185731 1.442990 1.428364 0.000000 2.478214 2.856179 3.817336 1.442712 4.297374 5.012861 5.198968 2.456587 2.521666 4.290032 3.821574 0.000000 2.858455 2.485781 4.314482 2.466657 3.800212 5.205074 5.002855 1.438984 3.792412 5.130552 4.956397 1.383098 0.000000 3.846804 4.327611 2.531194 5.040279 3.815271 1.426417 2.460049 5.771060 5.274980 2.962915 4.391048 6.307286 6.604203 0.000000 3.794539 2.456859 4.332382 4.957474 1.416087 3.825403 2.529386 2.825225 6.269196 5.732881 6.579553 5.111069 4.264181 4.989265 0.000000 4.340493 3.830813 3.815128 5.778768 2.531165 2.454384 1.425693 5.020220 6.628410 4.975324 6.272578 6.596344 6.294253 2.793712 2.972516 0.000000 3.803435 2.485830 4.997514 4.304474 2.864807 5.203712 4.339423 1.424325 5.757958 6.232687 6.578977 3.754178 2.487935 6.591896 2.441229 5.233767 0.000000 5.021970 5.211249 3.836259 6.314505 4.351075 2.486924 2.876427 6.621106 6.656293 4.369555 5.797525 7.499755 7.628593 1.406765 5.242230 2.452685 7.215825 0.000000 4.300913 2.852291 5.195309 5.156782 2.474283 4.994793 3.832724 2.448299 6.581217 6.553224 7.168376 4.904772 3.766893 6.264569 1.415679 4.388191 1.401827 6.626994 0.000000 3.842751 5.044955 4.336467 2.544466 6.336613 5.815511 6.655565 5.259292 1.433754 3.775700 2.464256 2.991620 4.374706 6.662752 7.501716 8.052175 6.651410 8.055842 7.642971 0.000000 5.201815 4.987327 4.323692 6.608720 3.822107 2.844664 2.470249 6.280598 7.227977 5.201442 6.603763 7.604788 7.473038 2.424199 4.373603 1.401090 6.604672 1.423035 5.789280 8.660048 0.000000 4.302944 5.751785 3.784349 3.806966 6.606401 5.004430 6.280939 6.591953 2.490863 2.484411 1.435480 5.011662 6.248890 5.248746 7.992556 7.458793 7.995875 6.617081 8.603820 2.827793 7.607201 0.000000 4.975838 6.284379 5.162901 3.818070 7.493901 6.607840 7.625450 6.619260 2.469197 4.265360 2.837009 4.389692 5.772700 7.227714 8.731660 8.971957 8.023592 8.633910 8.968469 1.398378 9.414021 2.440967 0.000000 5.168881 6.589842 4.944800 4.322583 7.616338 6.268936 7.468675 7.202405 2.869888 3.762691 2.462001 5.243779 6.592054 6.617920 8.954450 8.714155 8.626716 7.997094 9.403288 2.455517 8.947507 1.394909 1.429859 0.000000 6.380412 6.694382 5.077908 7.587750 5.869346 3.877202 4.394724 8.116643 7.735991 5.305347 6.690993 8.850197 9.075485 2.548980 6.729495 3.846513 8.734062 1.518428 8.125310 9.078449 2.559462 7.261046 9.478554 8.655118 0.000000 3.459050 4.678312 2.172585 3.940901 4.982564 2.761778 4.184846 5.941714 3.453212 1.093783 2.154260 5.383407 6.205601 2.633794 6.387537 5.117926 7.161509 3.970479 7.346629 4.617622 5.043082 2.657965 4.853258 4.049225 4.636789 0.000000 3.469465 3.949115 4.702708 2.198499 5.390192 5.991990 6.268642 3.439560 2.748458 4.939330 4.180573 1.092992 2.136682 7.228432 6.171855 7.674299 4.623190 8.472889 5.865153 2.649430 8.650127 5.149270 3.993362 5.084286 9.777298 6.011117 0.000000 3.954344 3.471340 5.410372 3.461750 4.672007 6.270746 5.970475 2.185846 4.676766 6.201886 5.934432 2.156542 1.095926 7.679141 4.887673 7.199865 2.701463 8.667046 4.097936 5.022687 8.434292 7.164689 6.406742 7.369540 10.129866 7.283314 2.465658 0.000000 4.197831 4.972000 2.751741 5.170454 4.701300 2.185437 3.453815 6.397957 5.096677 2.623287 3.979076 6.544357 7.048935 1.093960 5.961255 3.887533 7.361903 2.144955 7.174807 6.394905 3.407635 4.578266 6.758913 5.972329 2.719823 1.928075 7.361716 8.142860 0.000000 4.693135 3.455781 4.993091 5.945096 2.182080 4.190890 2.767351 3.917887 7.197639 6.383463 7.368515 6.185848 5.356869 5.128824 1.093150 2.643213 3.415619 5.081694 2.156015 8.480179 3.980549 8.748655 9.666834 9.792317 6.487857 6.903848 7.253821 5.957185 6.179640 0.000000 4.990139 4.191640 4.705873 6.409131 2.760960 3.450899 2.187535 5.156609 7.402421 5.950440 7.188457 7.043018 6.533546 3.886449 2.638653 1.093059 5.066360 3.430086 3.990111 8.801545 2.145841 8.431976 9.807056 9.646792 4.704412 6.170370 8.135500 7.330780 4.980102 1.944415 0.000000 4.677283 3.474209 5.964634 4.929414 3.960725 6.271252 5.435319 2.180780 6.359234 7.131494 7.330180 4.087258 2.708554 7.670033 3.439641 6.307050 1.095936 8.311695 2.175735 7.074670 7.686293 8.714458 8.470531 9.215538 9.829917 8.105098 4.765160 2.458271 8.413283 4.322187 6.078181 0.000000 5.395868 3.947164 6.261423 6.226556 3.456649 5.959788 4.703403 3.444450 7.659836 7.630664 8.263356 5.880238 4.656279 7.162310 2.175245 5.019165 2.171629 7.381155 1.094994 8.688324 6.400338 9.698792 10.028286 10.491153 8.845440 8.398331 6.787682 4.802711 8.119534 2.467438 4.411775 2.514473 0.000000 4.228635 5.211381 5.009944 2.801513 6.599307 6.470477 7.135551 5.119943 2.198191 4.674487 3.464542 2.679430 4.001155 7.453756 7.627102 8.557425 6.432634 8.820413 7.564300 1.093838 9.297842 3.921190 2.146504 3.436215 9.931655 5.594574 1.973521 4.439174 7.292925 8.662128 9.210555 6.692739 8.556471 0.000000 6.269307 5.956891 5.419865 7.685917 4.696747 3.940830 3.457898 7.184490 8.324109 6.274919 7.685092 8.643172 8.436348 3.420694 5.010542 2.166592 7.363246 2.183262 6.406108 9.756230 1.096202 8.653731 10.502087 10.006650 2.766444 6.054460 9.700068 9.360756 4.313811 4.407578 2.463230 8.419747 6.874941 10.389031 0.000000 4.916363 6.341120 4.097094 4.672907 7.009542 5.080518 6.458148 7.331031 3.475797 2.697156 2.184960 5.967968 7.139162 5.018879 8.422145 7.494668 8.700733 6.303937 9.174975 3.924054 7.438755 1.096318 3.441495 2.167149 6.734209 2.403219 6.191091 8.102614 4.174565 9.077999 8.526897 9.492794 10.263844 5.017505 8.432008 0.000000 5.955835 7.203255 6.235656 4.705454 8.468167 7.689685 8.674351 7.395782 3.459087 5.360796 3.932452 5.040798 6.407385 8.323043 9.659894 10.035547 8.768246 9.729146 9.798371 2.164156 10.503409 3.429418 1.095449 2.188830 10.561374 5.929303 4.437959 6.903170 7.842699 10.626100 10.848828 9.114486 10.835047 2.465232 11.592793 4.343215 0.000000 6.236826 7.666775 5.915038 5.417770 8.656429 7.171570 8.429252 8.297566 3.964988 4.650565 3.458632 6.314120 7.671706 7.375552 10.010411 9.625860 9.721872 8.717721 10.489177 3.442129 9.758072 2.168465 2.190990 1.095187 9.233084 4.749170 6.091356 8.424015 6.623782 10.824451 10.591196 10.306254 11.578574 4.329020 10.792670 2.508204 2.514925 0.000000 6.735930 7.111519 5.415592 7.890222 6.341627 4.310022 4.894401 8.528926 7.964288 5.535516 6.874137 9.172299 9.445494 2.994714 7.221306 4.405693 9.177588 2.178276 8.599988 9.270921 3.177881 7.355819 9.606996 8.733553 1.107226 4.809897 10.071231 10.502880 3.004414 6.998873 5.251740 10.266534 9.327821 10.148076 3.349451 6.775614 10.676055 9.261381 0.000000 6.552861 7.040918 5.176073 7.649416 6.367483 4.170893 4.916798 8.476378 7.632015 5.167974 6.480437 8.974447 9.327087 2.779253 7.338457 4.570288 9.205483 2.182705 8.704109 8.911184 3.388291 6.888057 9.186735 8.265030 1.104913 4.368118 9.841542 10.401009 2.591611 7.191828 5.488224 10.294450 9.481388 9.820820 3.685337 6.262035 10.249730 8.760097 1.780039 0.000000 7.186944 7.339866 5.961894 8.458176 6.361534 4.655728 4.911372 8.724802 8.701183 6.307165 7.708118 9.663721 9.779616 3.449124 7.041096 4.075481 9.203435 2.179799 8.455081 10.065585 2.683265 8.317935 10.510666 9.711877 1.103562 5.685624 10.627802 10.805785 3.763514 6.638741 4.742152 10.294614 9.071872 10.887917 2.446997 7.800390 11.596794 10.297565 1.781193 1.784585 0.000000 0.3016846 0.1998964 0.1203232 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= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14454 LenP2D= 46176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.82D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 274 274 274 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -960.693302892890 -960.809438816021 -0.116135923132 -960.979101397193 -0.169662581171 -960.980884112157 -0.001782714964 -961.010130484499 -0.029246372342 -961.010652097392 -0.000521612892 -961.010827348515 -0.000175251123 -961.010852619800 -0.000025271285 -961.010853981088 -0.000001361288 -961.010539882432 0.000314098656 -961.010540263989 -0.000000381556 -961.010540196274 0.000000067715 -961.010540405957 -0.000000209684 -961.010540415660 -0.000000009703 -961.010540416118 -0.000000000458 -961.010540416338 -0.000000000220 -961.010540416393 -0.000000000055 -961.010540416353 0.000000000040 -961.010540416 18 9.575162765831e+02 -6.106644742889e+03 2.250360908354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32064702e-01 -2.30132767e-01 1.13068604e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010068655 0.012127759 0.000030914 -0.001174151 0.000038212 -0.000023398 -0.029071353 -0.026968659 -0.000096382 0.006217037 -0.004461779 -0.000016016 0.009899701 0.027163642 -0.000007570 0.017629818 -0.016742331 0.000472661 0.016639315 -0.017406695 -0.000140803 0.012979639 0.002704273 0.000001749 -0.014961255 0.013140578 0.000016836 0.030243072 -0.004003846 0.000029752 0.007211402 -0.011909510 -0.000021597 -0.003526177 0.026330089 -0.000007240 -0.041406103 -0.004014960 0.000019932 -0.010336501 0.003153193 0.000048853 0.009135917 -0.015664518 -0.000058169 0.005018561 0.008159322 0.000462873 0.008938835 0.017497853 0.000007500 -0.014202608 -0.018846341 -0.001347227 0.005126581 0.007249797 0.000014712 -0.008329321 0.009806485 0.000016526 0.014870074 0.025396987 0.000151959 -0.015417719 -0.015302725 -0.000019394 -0.003710494 0.028652819 -0.000006670 0.008169269 -0.028495242 0.000008965 0.002180382 -0.007895948 -0.002024174 0.002600736 -0.004173861 -0.000003280 -0.006677023 -0.002842789 0.000004590 0.001748258 0.005299656 -0.000006252 -0.006271190 -0.001676448 -0.000270180 0.004344886 -0.006246332 0.000002062 0.000291138 0.007726031 -0.000082607 -0.005470426 0.004198262 -0.000007512 0.005016354 0.003784162 0.000005281 0.001514250 0.006724434 0.000008189 0.005751411 -0.002529096 -0.000229748 0.004974466 -0.003872747 -0.000003791 -0.005826464 0.002809199 0.000009931 -0.004138345 -0.005421210 -0.000011906 -0.001329511 -0.006551822 0.005128455 -0.003809348 -0.006075758 -0.002205768 0.005225543 -0.000860136 0.000147946 0.041406103 0.010513617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -961.030560038197 -961.030610083361 -0.000050045164 -961.030609301304 0.000000782057 -961.030406930769 0.000202370535 -961.030407143876 -0.000000213107 -961.030407008730 0.000000135146 -961.030407380095 -0.000000371364 -961.030407384271 -0.000000004176 -961.030407384956 -0.000000000685 -961.030407385097 -0.000000000141 -961.030407385128 -0.000000000030 -961.030407385 11 9.559890932646e+02 -6.055413784049e+03 2.225626361802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -9.920392 -9.920332 -9.919962 -9.919604 -9.919563 -9.919119 -9.918118 -9.917575 -9.917477 -9.917175 -9.916526 -9.908517 -9.908046 -9.907475 -9.907300 -9.907116 -9.906956 -9.906546 -9.905516 -9.905182 -9.905151 -9.904642 -9.904609 -9.902160 -9.894567 -0.815960 -0.790889 -0.782171 -0.755191 -0.742758 -0.717682 -0.704428 -0.690802 -0.686189 -0.664915 -0.656327 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2.241868 2.258472 1.584420 2.261553 2.510080 2.804090 1.593352 3.289107 2.807846 2.856941 2.639506 2.543801 2.673948 2.718914 2.925639 2.545839 1.724117 2.353920 2.965145 2.165600 2.192107 2.170048 2.290158 2.200898 2.378673 2.267825 2.997323 2.654521 2.614293 2.671597 2.596717 2.911323 2.995645 2.782447 2.851671 2.890947 2.785155 2.805127 2.782055 2.845859 2.810743 2.916802 2.816853 2.824900 2.593744 2.698143 2.929454 2.808765 2.769572 2.691074 2.733280 2.801555 2.959380 2.888375 2.910132 3.011387 3.057729 2.833698 3.050494 2.938654 2.801996 3.176432 3.166506 2.985934 2.912467 2.899674 2.884132 2.874600 2.878020 2.883149 2.920165 57.413958 57.407664 57.408503 57.408164 57.407014 57.408774 57.407135 57.407881 57.408142 57.403469 57.395510 57.410096 57.412922 57.407082 57.405415 57.406046 57.399457 57.401499 57.396747 57.396332 57.397380 57.392023 57.384623 57.391908 57.376152 9.559890932646D+02 PT4293.600S 2017-04-22T15:25:58.000+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 C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.123109 -0.122002 0.364926 0.363155 0.282452 0.114277 0.329270 0.511946 0.191854 -0.921449 0.623200 -0.487457 -0.535393 -0.564234 -0.416253 -0.413390 -0.475010 0.539356 -0.288433 -0.375983 -0.527433 -0.509937 -0.261094 -0.258960 -0.831729 0.235127 0.228838 0.240713 0.236445 0.236031 0.236809 0.247225 0.236311 0.228279 0.246484 0.252898 0.235009 0.238061 0.237531 0.230283 0.225389 0.00000 -9.91912 -9.91812 -9.91757 -9.91748 -9.91718 -9.91653 -9.90852 -9.90805 -9.90747 -9.90730 -9.90712 -9.90696 -9.90655 -9.90552 -9.90518 -9.90515 -9.90464 -9.90461 -9.90216 -9.89457 -0.81596 -0.79089 -0.78217 -0.75519 -0.74276 -0.71768 -0.70443 -0.69080 -0.68619 -0.66491 -0.65633 -0.64122 -0.62058 -0.58318 -0.57044 -0.57021 -0.55758 -0.54079 -0.52632 -0.50914 -0.48636 -0.47778 -0.46365 -0.45591 -0.43596 -0.42700 -0.42124 -0.41799 -0.40226 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0.50934 0.26215 0.51117 0.26368 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 C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.069844 -0.113199 0.380564 0.297672 0.315527 0.060659 0.299014 0.474182 0.198056 -0.886015 0.572490 -0.450016 -0.514031 -0.530546 -0.407746 -0.389393 -0.474905 0.480559 -0.283319 -0.361021 -0.480975 -0.495858 -0.258361 -0.254686 -0.825737 0.233194 0.223266 0.236247 0.231415 0.231328 0.230524 0.243699 0.229663 0.224122 0.235412 0.249286 0.227754 0.230443 0.236915 0.228506 0.225154 0.00000 1.28731171e-01 -2.47668281e-01 2.05393769e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3272 -0.6295 0.0522 0.7114 -121.0031 -119.8564 -154.3715 -2.1718 0.1650 -0.1559 10.7405 11.8873 -22.6278 -2.1718 0.1650 -0.1559 -13.8387 17.1144 1.3076 3.9653 0.9879 -0.0995 0.8377 1.5693 1.0595 -0.7736 -6153.8705 -4240.1691 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0.000001425 -0.000444817 -0.000241508 0.000114438 -0.000319556 0.000696378 0.000004703 0.000091767 -0.000662676 -0.000001405 -0.000126159 0.000618501 0.000001816 -0.000071844 -0.000317425 -0.000061127 0.000151209 -0.000090433 -0.000006810 -0.000105166 0.000017427 -0.000003093 -0.000055179 0.000125984 -0.000001713 -0.000187079 -0.000090430 -0.000032465 -0.000076295 -0.000169538 -0.000018309 -0.000045266 0.000090670 0.000009237 -0.000168926 -0.000029849 -0.000000914 0.000035547 0.000163508 -0.000000912 0.000150489 0.000057497 0.000005474 0.000083727 -0.000067473 -0.000020241 0.000130180 -0.000073419 0.000001965 -0.000051226 0.000158090 0.000002928 0.000110110 -0.000168635 -0.000002873 0.000030398 0.000026911 0.000080390 -0.000243346 0.000050977 0.000060981 0.000134542 0.000134052 -0.000009139 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,15,21,13,16,12,14,10,18,8,11,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s4;s3;s9s10;s4;s8s12;s6;s5;s7;s8;s14;s15s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000017874 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C25H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2674999999998 0 1 AuxInfo=1/0/N:25,24,23,19,22,17,20,15,21,13,16,12,14,10,18,8,11,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s4;s3;s9s10;s4;s8s12;s6;s5;s7;s8;s14;s15s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20786.inp" -scrdir="/scratch/" chk=000017874-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 000017874 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001643 0.000411 0.160189 0.027037 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.030198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.7679084237 282 664 282 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,15,21,13,16,12,14,10,18,8,11,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s4;s3;s9s10;s4;s8s12;s6;s5;s7;s8;s14;s15s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448895 0.000000 1.456029 2.511744 0.000000 1.438283 2.501017 2.509883 0.000000 2.518132 1.441474 2.916874 3.826544 0.000000 2.535079 2.901384 1.479058 3.854909 2.520587 0.000000 2.915052 2.517098 2.523980 4.353325 1.474648 1.433324 0.000000 2.498696 1.443547 3.828409 2.880178 2.489543 4.344908 3.835780 0.000000 2.507571 3.832279 2.904379 1.453538 5.025638 4.383334 5.241277 4.333689 0.000000 2.454862 3.778303 1.401550 2.847782 4.317903 2.521142 3.815017 4.953556 2.484365 0.000000 2.867558 4.316439 2.483727 2.489749 5.207515 3.845223 5.007664 5.185731 1.442991 1.428363 0.000000 2.478213 2.856178 3.817335 1.442712 4.297374 5.012860 5.198968 2.456587 2.521666 4.290032 3.821575 0.000000 2.858454 2.485782 4.314482 2.466657 3.800213 5.205074 5.002854 1.438985 3.792412 5.130552 4.956397 1.383097 0.000000 3.846805 4.327611 2.531194 5.040279 3.815272 1.426417 2.460049 5.771060 5.274980 2.962915 4.391048 6.307286 6.604203 0.000000 3.794539 2.456860 4.332383 4.957474 1.416087 3.825403 2.529386 2.825224 6.269196 5.732882 6.579553 5.111069 4.264181 4.989265 0.000000 4.340493 3.830812 3.815128 5.778768 2.531164 2.454384 1.425693 5.020219 6.628410 4.975324 6.272578 6.596343 6.294252 2.793712 2.972515 0.000000 3.803435 2.485830 4.997514 4.304474 2.864807 5.203712 4.339422 1.424324 5.757958 6.232686 6.578977 3.754177 2.487935 6.591896 2.441229 5.233767 0.000000 5.021971 5.211248 3.836259 6.314505 4.351075 2.486925 2.876428 6.621106 6.656293 4.369556 5.797525 7.499755 7.628594 1.406765 5.242230 2.452685 7.215825 0.000000 4.300914 2.852291 5.195310 5.156783 2.474283 4.994794 3.832724 2.448299 6.581217 6.553224 7.168376 4.904772 3.766893 6.264569 1.415679 4.388191 1.401827 6.626994 0.000000 3.842751 5.044955 4.336466 2.544465 6.336613 5.815510 6.655564 5.259292 1.433753 3.775699 2.464257 2.991620 4.374706 6.662752 7.501716 8.052174 6.651409 8.055842 7.642971 0.000000 5.201815 4.987326 4.323692 6.608719 3.822107 2.844664 2.470249 6.280597 7.227977 5.201442 6.603762 7.604787 7.473038 2.424199 4.373602 1.401090 6.604671 1.423035 5.789280 8.660047 0.000000 4.302945 5.751785 3.784349 3.806966 6.606402 5.004430 6.280939 6.591953 2.490863 2.484411 1.435481 5.011663 6.248890 5.248746 7.992557 7.458794 7.995875 6.617082 8.603821 2.827793 7.607201 0.000000 4.975838 6.284379 5.162901 3.818070 7.493902 6.607840 7.625450 6.619261 2.469197 4.265359 2.837009 4.389692 5.772700 7.227714 8.731660 8.971957 8.023592 8.633910 8.968470 1.398379 9.414021 2.440967 0.000000 5.168881 6.589842 4.944800 4.322584 7.616339 6.268936 7.468676 7.202405 2.869888 3.762691 2.462002 5.243780 6.592055 6.617920 8.954450 8.714155 8.626716 7.997095 9.403289 2.455518 8.947507 1.394909 1.429859 0.000000 6.380413 6.694381 5.077909 7.587750 5.869346 3.877202 4.394724 8.116643 7.735992 5.305347 6.690993 8.850197 9.075485 2.548981 6.729495 3.846514 8.734062 1.518428 8.125311 9.078449 2.559462 7.261047 9.478555 8.655119 0.000000 3.459050 4.678311 2.172585 3.940900 4.982564 2.761778 4.184846 5.941713 3.453212 1.093783 2.154259 5.383407 6.205600 2.633794 6.387536 5.117926 7.161508 3.970479 7.346629 4.617622 5.043082 2.657966 4.853258 4.049225 4.636789 0.000000 3.469465 3.949115 4.702708 2.198500 5.390193 5.991991 6.268642 3.439561 2.748458 4.939330 4.180574 1.092993 2.136682 7.228432 6.171856 7.674299 4.623190 8.472890 5.865153 2.649430 8.650127 5.149271 3.993362 5.084286 9.777299 6.011117 0.000000 3.954344 3.471340 5.410371 3.461750 4.672007 6.270746 5.970474 2.185847 4.676766 6.201885 5.934432 2.156542 1.095926 7.679141 4.887674 7.199864 2.701463 8.667046 4.097936 5.022687 8.434291 7.164689 6.406742 7.369540 10.129866 7.283313 2.465658 0.000000 4.197832 4.971999 2.751742 5.170454 4.701300 2.185437 3.453816 6.397957 5.096677 2.623287 3.979075 6.544357 7.048935 1.093960 5.961255 3.887533 7.361903 2.144956 7.174808 6.394905 3.407635 4.578267 6.758913 5.972330 2.719823 1.928075 7.361716 8.142860 0.000000 4.693135 3.455782 4.993091 5.945096 2.182079 4.190890 2.767351 3.917887 7.197639 6.383463 7.368515 6.185847 5.356869 5.128824 1.093150 2.643212 3.415620 5.081693 2.156015 8.480179 3.980549 8.748656 9.666834 9.792318 6.487857 6.903848 7.253822 5.957185 6.179639 0.000000 4.990140 4.191640 4.705874 6.409131 2.760960 3.450899 2.187536 5.156608 7.402421 5.950440 7.188457 7.043018 6.533546 3.886450 2.638653 1.093059 5.066359 3.430086 3.990110 8.801545 2.145841 8.431977 9.807056 9.646792 4.704413 6.170370 8.135501 7.330780 4.980102 1.944414 0.000000 4.677283 3.474210 5.964634 4.929414 3.960725 6.271252 5.435318 2.180781 6.359234 7.131495 7.330181 4.087258 2.708555 7.670034 3.439642 6.307050 1.095937 8.311696 2.175735 7.074671 7.686293 8.714459 8.470532 9.215539 9.829917 8.105098 4.765161 2.458272 8.413284 4.322188 6.078181 0.000000 5.395868 3.947165 6.261424 6.226556 3.456649 5.959788 4.703404 3.444450 7.659836 7.630665 8.263356 5.880238 4.656280 7.162310 2.175245 5.019165 2.171630 7.381156 1.094994 8.688324 6.400338 9.698793 10.028286 10.491154 8.845441 8.398330 6.787682 4.802711 8.119534 2.467438 4.411776 2.514473 0.000000 4.228635 5.211381 5.009944 2.801513 6.599308 6.470477 7.135551 5.119943 2.198192 4.674487 3.464543 2.679430 4.001155 7.453756 7.627103 8.557425 6.432634 8.820414 7.564300 1.093839 9.297842 3.921190 2.146505 3.436216 9.931655 5.594575 1.973520 4.439174 7.292926 8.662128 9.210555 6.692739 8.556471 0.000000 6.269308 5.956891 5.419866 7.685917 4.696748 3.940830 3.457899 7.184490 8.324110 6.274920 7.685092 8.643172 8.436349 3.420694 5.010543 2.166594 7.363247 2.183262 6.406108 9.756230 1.096203 8.653732 10.502087 10.006651 2.766444 6.054460 9.700069 9.360756 4.313811 4.407578 2.463231 8.419747 6.874942 10.389032 0.000000 4.916362 6.341119 4.097093 4.672906 7.009542 5.080517 6.458148 7.331030 3.475797 2.697155 2.184959 5.967968 7.139162 5.018878 8.422145 7.494668 8.700732 6.303937 9.174975 3.924054 7.438754 1.096318 3.441495 2.167149 6.734209 2.403219 6.191091 8.102614 4.174565 9.077999 8.526897 9.492794 10.263844 5.017505 8.432008 0.000000 5.955834 7.203255 6.235655 4.705453 8.468167 7.689684 8.674350 7.395782 3.459086 5.360795 3.932453 5.040799 6.407385 8.323042 9.659894 10.035546 8.768245 9.729146 9.798372 2.164156 10.503408 3.429417 1.095449 2.188830 10.561374 5.929303 4.437958 6.903170 7.842699 10.626100 10.848828 9.114487 10.835047 2.465232 11.592793 4.343215 0.000000 6.236827 7.666775 5.915038 5.417770 8.656430 7.171570 8.429252 8.297566 3.964988 4.650565 3.458632 6.314120 7.671706 7.375552 10.010411 9.625860 9.721871 8.717722 10.489177 3.442129 9.758072 2.168465 2.190990 1.095187 9.233085 4.749171 6.091356 8.424014 6.623782 10.824451 10.591197 10.306254 11.578575 4.329020 10.792670 2.508205 2.514924 0.000000 6.735930 7.111518 5.415592 7.890221 6.341626 4.310021 4.894401 8.528924 7.964288 5.535516 6.874136 9.172298 9.445494 2.994713 7.221305 4.405693 9.177587 2.178275 8.599988 9.270920 3.177881 7.355819 9.606996 8.733553 1.107225 4.809896 10.071231 10.502879 3.004414 6.998873 5.251740 10.266534 9.327821 10.148076 3.349451 6.775613 10.676054 9.261381 0.000000 6.552861 7.040918 5.176073 7.649415 6.367483 4.170892 4.916798 8.476377 7.632015 5.167974 6.480436 8.974446 9.327087 2.779252 7.338457 4.570288 9.205483 2.182705 8.704109 8.911183 3.388291 6.888057 9.186735 8.265030 1.104913 4.368118 9.841542 10.401009 2.591611 7.191828 5.488224 10.294450 9.481388 9.820820 3.685337 6.262034 10.249730 8.760097 1.780039 0.000000 7.186944 7.339866 5.961894 8.458176 6.361535 4.655729 4.911373 8.724802 8.701184 6.307166 7.708118 9.663722 9.779616 3.449125 7.041097 4.075482 9.203435 2.179800 8.455082 10.065586 2.683266 8.317936 10.510667 9.711877 1.103562 5.685624 10.627803 10.805785 3.763515 6.638742 4.742153 10.294615 9.071872 10.887918 2.446997 7.800390 11.596794 10.297565 1.781193 1.784586 0.000000 C25H16 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 0 300.2674999999998 AuxInfo=1/0/N:25,24,23,19,22,17,20,15,21,13,16,12,14,10,18,8,11,9,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s4;s3;s9s10;s4;s8s12;s6;s5;s7;s8;s14;s15s17;s9;s16s18;s11;s20;s22s23;s18;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3016846 0.1998964 0.1203232 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= 16653 NPrTT= 86478 LenC2= 14454 LenP2D= 46176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.82D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 274 274 274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -960.743983952467 -960.848943730676 -0.104959778209 -960.999195494815 -0.150251764139 -961.002090806725 -0.002895311911 -961.029774111707 -0.027683304982 -961.030140827366 -0.000366715659 -961.030231622833 -0.000090795466 -961.030233913860 -0.000002291028 -961.030233047919 0.000000865941 -961.030207588744 0.000025459176 -961.030171004808 0.000036583936 -961.030224435966 -0.000053431158 -961.030195329504 0.000029106461 -961.030229409206 -0.000034079701 -961.030230787407 -0.000001378201 -961.030230801632 -0.000000014225 -961.030230801930 -0.000000000298 -961.030230802100 -0.000000000169 -961.030230802174 -0.000000000074 -961.030230802 19 9.559901615181e+02 -6.055415854857e+03 2.225627554114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 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= 760000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.62D+03 2.56D+01. AX will form 126 AO Fock derivatives at one time. 125 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.99D+02 3.16D+00. 124 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.55D+00 1.17D-01. 123 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 9.91D-04 2.16D-03. 102 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.20D-07 2.43D-05. 20 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.82D-11 2.56D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.36D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 622 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.754 30.310 383.283 0.160 -0.415 103.331 967.961 127.297 892.381 0.053 -0.719 163.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8450.200S 2017-04-22T16:01:26.000+02:00 -9.92038 -9.92032 -9.91995 -9.91958 -9.91955 -9.91910 -9.91810 -9.91756 -9.91747 -9.91716 -9.91651 -9.90850 -9.90803 -9.90746 -9.90729 -9.90710 -9.90695 -9.90653 -9.90550 -9.90517 -9.90514 -9.90463 -9.90460 -9.90215 -9.89456 -0.81595 -0.79087 -0.78216 -0.75518 -0.74275 -0.71768 -0.70442 -0.69080 -0.68619 -0.66491 -0.65632 -0.64122 -0.62058 -0.58317 -0.57044 -0.57020 -0.55757 -0.54078 -0.52631 -0.50913 -0.48635 -0.47777 -0.46364 -0.45590 -0.43595 -0.42699 -0.42123 -0.41798 -0.40225 -0.39713 -0.38772 -0.38342 -0.37848 -0.37237 -0.37038 -0.36990 -0.36610 -0.35992 -0.34931 -0.34265 -0.33881 -0.33596 -0.32680 -0.32432 -0.31544 -0.30753 -0.30256 -0.30221 -0.28219 -0.28109 -0.27761 -0.26290 -0.25007 -0.23838 -0.22335 -0.20823 -0.20072 -0.17599 -0.08898 -0.06473 -0.06185 -0.04117 -0.02911 -0.00869 0.00570 0.03363 0.06202 0.08531 0.08781 0.09239 0.09631 0.10272 0.10834 0.11371 0.12227 0.12431 0.12682 0.13020 0.13770 0.14463 0.14658 0.15476 0.16558 0.17063 0.17435 0.18525 0.18943 0.19457 0.19487 0.20617 0.20784 0.21234 0.21713 0.22042 0.22689 0.23570 0.23987 0.24442 0.25103 0.25153 0.25637 0.26114 0.26740 0.27133 0.27294 0.28068 0.28143 0.28314 0.29204 0.29324 0.29720 0.30228 0.30648 0.31732 0.32057 0.32464 0.32821 0.33361 0.33619 0.33736 0.34418 0.35124 0.35411 0.35979 0.36212 0.36535 0.36989 0.37023 0.37195 0.37896 0.38379 0.38449 0.38779 0.39026 0.39600 0.39807 0.40422 0.40661 0.41083 0.41306 0.41679 0.41939 0.42265 0.42787 0.42994 0.44635 0.45929 0.46737 0.47077 0.48345 0.48916 0.49128 0.49864 0.50639 0.51223 0.51761 0.52195 0.53621 0.54317 0.55520 0.56533 0.56971 0.57874 0.58667 0.58863 0.60677 0.61322 0.62019 0.62446 0.63815 0.64018 0.65225 0.65709 0.67369 0.67765 0.69031 0.69924 0.71149 0.71393 0.72601 0.74010 0.76040 0.76538 0.81428 0.83793 0.84468 0.86710 0.88284 0.89913 0.91819 0.93531 0.94459 0.96042 0.96588 0.97013 0.98470 0.98917 0.99302 1.00718 1.01042 1.01345 1.03006 1.03840 1.04212 1.05345 1.07249 1.08863 1.11201 1.11933 1.14039 1.15749 1.16743 1.18286 1.19665 1.21227 1.22846 1.23781 1.25339 1.26732 1.28253 1.28512 1.29354 1.30221 1.32277 1.34038 1.37516 1.38775 1.41844 1.44565 1.48530 1.51442 1.54426 22.23708 22.44024 22.46442 22.50133 22.53239 22.56448 22.57898 22.58808 22.62084 22.62631 22.64771 22.65296 22.66169 22.68756 22.70090 22.73354 22.74634 22.76124 22.76968 22.77755 22.78445 22.80210 22.81177 22.82228 22.84564 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 C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.069842 -0.112801 0.380247 0.297623 0.315392 0.060773 0.298994 0.474209 0.198172 -0.885914 0.572403 -0.449875 -0.514049 -0.530486 -0.407709 -0.389465 -0.474908 0.480531 -0.283348 -0.361010 -0.480979 -0.495835 -0.258410 -0.254683 -0.825780 0.233173 0.223234 0.236234 0.231388 0.231305 0.230525 0.243693 0.229648 0.224092 0.235406 0.249279 0.227757 0.230425 0.236922 0.228506 0.225157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C C C C C C C C C C C C C C C -0.069842 -0.112801 0.380247 0.297623 0.315392 0.060773 0.298994 0.474209 0.198172 -0.652741 0.572403 -0.226641 -0.277814 -0.299097 -0.176403 -0.158939 -0.231215 0.480531 -0.053700 -0.136918 -0.245573 -0.246557 -0.030653 -0.024258 -0.135194 -0.00001 1.43678918e-01 -2.39274433e-01 2.07297254e-02 4.48754183e+02 3.03104266e+01 3.83283279e+02 1.59974983e-01 -4.15390797e-01 1.03330663e+02 -63.6985 -8.6211 -0.2313 -0.0009 -0.0008 7.9028 9.7167 42.5995 62.5815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.6756 42.5474 62.5758 75.5416 106.9419 148.6759 165.8149 190.3991 212.8973 233.1775 275.0125 293.1326 318.4492 322.4035 331.8222 348.0786 407.5018 434.3771 435.1395 453.3892 466.6430 499.5987 518.6844 540.2982 549.3086 564.4556 569.1963 582.6701 596.4935 598.3711 610.0239 665.7110 669.3386 691.6085 722.0801 740.7182 755.7154 768.8585 782.8404 794.9035 796.4969 829.3091 853.7914 859.0006 873.3263 883.5316 884.6618 904.7065 911.1334 926.3423 960.8072 963.2992 965.9865 974.8353 985.4963 989.8810 1005.0396 1021.1538 1030.4544 1038.5654 1049.2214 1074.0256 1082.2036 1104.4731 1137.6447 1166.6154 1173.8443 1181.3225 1210.2538 1223.0052 1230.8174 1240.8260 1272.1456 1273.2124 1296.2104 1318.0786 1321.6540 1332.6278 1376.2272 1384.0229 1392.8944 1397.0275 1404.5691 1420.4810 1425.8119 1436.9757 1438.8292 1453.3410 1472.9788 1475.9745 1478.0952 1495.6305 1516.8754 1527.4299 1570.8475 1578.2437 1596.8806 1601.2483 1622.2154 1624.3316 1627.7066 2976.3086 3056.4817 3084.6370 3122.5705 3126.3537 3127.9165 3130.0549 3134.7321 3140.1029 3145.0718 3150.7207 3153.7468 3159.2377 3163.4885 3169.6882 3170.6710 1.0144 4.3020 4.4243 4.1187 3.9550 4.1902 4.3439 3.9485 3.9913 4.3276 3.7464 5.1632 4.5443 6.1086 3.7847 5.3525 4.7696 3.1622 3.6412 4.9427 3.2646 5.1220 3.0467 6.5520 6.5357 3.3729 3.0551 7.2239 3.6446 5.4307 6.1320 6.4988 3.3883 6.3075 2.4726 5.7881 1.5521 1.9940 1.4011 1.9439 6.0436 1.4830 5.3719 1.5060 1.9247 1.7404 4.8915 5.7907 1.4889 2.1239 1.4331 2.8987 1.4193 1.3892 1.3961 1.3601 2.1765 3.4999 5.6548 2.2644 1.6539 3.0340 2.8478 2.1006 1.6721 1.2413 1.2126 1.2754 1.4392 2.0582 1.4750 1.8277 1.9042 1.8217 2.3952 2.9248 2.2641 2.4840 2.8024 4.7155 3.9242 1.2876 5.7387 4.0291 3.0065 3.6067 3.2622 2.3428 1.1010 1.8594 1.7503 3.3309 4.3385 3.7684 5.3651 7.5567 5.8285 6.0745 5.8779 7.2030 6.6054 1.0383 1.0959 1.0992 1.0862 1.0869 1.0885 1.0876 1.0888 1.0911 1.0921 1.0945 1.0881 1.0971 1.0987 1.0938 1.0946 0.0024 0.0046 0.0102 0.0138 0.0266 0.0546 0.0704 0.0843 0.1066 0.1386 0.1669 0.2614 0.2715 0.3741 0.2455 0.3821 0.4667 0.3515 0.4062 0.5986 0.4188 0.7532 0.4829 1.1269 1.1619 0.6332 0.5832 1.4450 0.7640 1.1456 1.3445 1.6969 0.8944 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