Gaussian 09 GINC-KIMIK2070 CBGUSER 000287132 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:17,23,26,18,19,20,24,25,15,16,13,14,21,22,10,11,8,7,12,6,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45OON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s4;s4;s5;s5;s3s8;s6;s6;s9;s7;s7;s10;s11;s2;s15s16;s13;s14;s12;s12;s19s20;s21;s22;s24s25;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8882.inp" -scrdir="/scratch/" chk=000287132.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287132 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 3 4 4 17 9 5 6 7 8 10 11 13 14 9 27 12 15 28 16 29 21 22 19 30 20 31 18 32 18 33 34 35 36 37 23 38 23 39 24 40 25 41 42 26 43 26 44 45 1.3404 1.4841 1.4261 1.4474 1.3111 1.5169 1.5126 1.4755 1.3452 1.4024 1.4008 1.4045 1.4029 1.4678 1.0903 1.4823 1.3966 1.0918 1.3981 1.0921 1.4042 1.4029 1.3959 1.0936 1.3979 1.0887 1.3995 1.0886 1.3981 1.0887 1.0931 1.0962 1.0953 1.0889 1.3995 1.0888 1.3983 1.0888 1.3966 1.0893 1.3978 1.0901 1.0884 1.3994 1.089 1.3982 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 1 2 2 5 4 4 7 4 4 10 5 5 13 5 5 9 3 3 8 6 6 15 6 6 16 9 9 21 7 7 19 7 7 20 10 10 18 11 11 18 2 2 2 34 34 35 15 15 16 13 13 23 14 14 23 12 12 24 12 12 25 19 19 20 21 21 26 22 22 26 24 24 25 1 2 3 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 17 9 2 5 6 5 6 6 7 8 8 10 11 11 13 14 14 9 27 27 8 12 12 15 28 28 16 29 29 21 22 22 19 30 30 20 31 31 18 32 32 18 33 33 34 35 36 35 36 36 16 37 37 23 38 38 23 39 39 24 40 40 25 41 41 20 42 42 26 43 43 26 44 44 25 45 45 121.901 116.046 121.1909 105.4403 113.4706 104.0773 103.9812 114.1518 115.5304 117.6993 119.4924 122.7739 119.565 120.3426 120.0836 119.584 120.3238 120.0872 119.6278 122.7391 117.6251 122.2037 118.6728 119.1203 119.8559 119.6231 120.5201 119.8325 119.8341 120.3296 119.4735 120.3702 120.1561 119.8213 119.3156 120.8631 119.715 120.0941 120.1891 120.0897 119.8835 120.0265 120.1082 119.8054 120.0864 110.2422 109.8075 102.1592 111.2886 111.7727 111.2101 120.0299 119.9578 120.0123 120.1389 119.8791 119.9821 120.2202 119.7886 119.9912 119.7096 120.1002 120.1873 119.716 119.9729 120.3092 120.0161 119.9797 120.0041 120.2116 119.8255 119.9626 120.2048 119.768 120.0269 119.9999 119.9736 120.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4 3 3 3 17 17 17 4 4 4 1 1 1 1 2 2 6 6 1 1 2 2 5 5 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 5 5 27 27 3 3 8 8 6 6 28 28 6 6 29 29 9 9 22 22 9 9 21 21 7 7 30 30 7 7 31 31 10 10 32 32 11 11 33 33 13 13 38 38 14 14 39 39 12 12 40 40 12 12 41 41 21 21 43 43 22 22 44 44 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 3 4 4 4 4 4 4 17 17 17 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 2 5 6 1 5 6 34 35 36 8 12 7 8 7 8 7 8 10 11 10 11 10 11 13 14 13 14 9 27 9 27 15 28 15 28 16 29 16 29 19 30 19 30 20 31 20 31 3 12 3 12 21 22 21 22 18 32 18 32 18 33 18 33 24 40 24 40 25 41 25 41 23 38 23 38 23 39 23 39 16 37 16 37 15 37 15 37 20 42 20 42 19 42 19 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 12.042 95.6683 -17.4845 -143.8755 50.0936 169.7352 -63.5094 64.92 -58.0445 -176.1416 -0.0383 179.3035 -170.1554 11.9196 75.8145 -102.1105 -50.0727 132.0023 -149.7286 31.3507 -35.3194 145.76 85.185 -93.7357 -60.87 119.9456 116.9819 -62.2025 -1.6478 179.405 -179.4627 1.5901 -178.807 0.8483 0.1165 179.7718 178.9124 -1.7955 -0.0027 179.2894 -178.8449 1.1741 0.3415 -179.6395 179.1164 -1.3705 -0.0639 179.4492 -5.1877 175.4733 173.8128 -5.5262 128.705 -51.4664 -51.9325 127.8961 -0.1103 179.7248 -179.7624 0.0726 -0.1175 179.8507 -179.4061 0.5621 179.424 -1.1987 -0.405 178.9723 -179.3489 1.1428 0.4786 -179.0297 -0.3293 179.6499 179.6514 -0.3694 -0.2266 179.7505 -179.7393 0.2378 -0.0096 179.9721 -179.8444 0.1373 0.124 -179.8578 -179.8441 0.1741 0.04 -179.9032 -179.9392 0.1176 0.2397 -179.8172 -179.7374 0.2058 0.0343 179.853 -179.3425 0.4762 -0.1819 -179.9888 179.3248 -0.4822 0.2618 -179.9449 -179.5567 0.2366 -0.1875 -179.9808 179.6189 -0.1743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16256 LenP2D= 50795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00491 0.00672 0.00999 0.01258 0.01365 0.01506 0.01712 0.01740 0.01815 0.01937 0.01954 0.02027 0.02057 0.02066 0.02080 0.02085 0.02089 0.02099 0.02102 0.02103 0.02104 0.02105 0.02107 0.02108 0.02111 0.02112 0.02113 0.02114 0.02117 0.02118 0.02120 0.02121 0.02129 0.02133 0.02185 0.02992 0.03151 0.07357 0.08310 0.10053 0.10683 0.12865 0.15430 0.15772 0.15908 0.15947 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16043 0.16085 0.16248 0.16350 0.17948 0.20713 0.21870 0.21990 0.22001 0.22004 0.22010 0.22015 0.22389 0.23187 0.23419 0.23615 0.24083 0.24369 0.24932 0.24956 0.25807 0.27016 0.27761 0.30761 0.31711 0.33113 0.33927 0.34182 0.34217 0.34538 0.34596 0.34668 0.34770 0.34805 0.34889 0.34915 0.34927 0.34939 0.34947 0.34952 0.34959 0.34968 0.34978 0.34982 0.34996 0.35457 0.36330 0.37792 0.38116 0.41198 0.41588 0.41654 0.41676 0.41806 0.42138 0.43519 0.44195 0.45257 0.45327 0.45456 0.45568 0.45748 0.45851 0.45881 0.46054 0.46096 0.46177 0.46316 0.49272 0.54930 0.61576 RFO step: Lambda=-1.53762199D-07. 1 2 3 0.00203607 0.00000176 0.00000000 0.00000136 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.73741 2.87412 2.74904 2.80142 2.53156 2.89370 2.89660 2.80248 2.59472 2.67340 2.67656 2.68789 2.68976 2.75567 2.06708 2.81579 2.66826 2.06945 2.66738 2.06823 2.68554 2.68813 2.66456 2.06784 2.66588 2.07146 2.67087 2.07062 2.67266 2.07055 2.08840 2.08483 2.08063 2.07076 2.67328 2.07042 2.67308 2.07067 2.66845 2.07029 2.66202 2.06768 2.07053 2.67057 2.07048 2.67626 2.07055 2.07053 2.08488 2.01706 2.01515 1.91223 1.90639 1.78267 1.84962 1.98645 2.02431 2.12550 2.03019 2.12692 2.11144 2.08887 2.08275 2.11351 2.09956 2.06948 2.13730 2.08655 2.05892 2.13759 2.02122 2.12226 2.10111 2.08380 2.09827 2.09948 2.08453 2.09902 2.10495 2.10467 2.07352 2.10446 2.08073 2.09704 2.10784 2.08280 2.09211 2.09746 2.08945 2.09627 2.09838 2.09006 2.09473 1.95316 1.91704 1.82789 1.90874 1.92698 1.92909 2.08718 2.09818 2.09783 2.10115 2.08800 2.09401 2.09684 2.09066 2.09563 2.10420 2.09640 2.08219 2.10321 2.07128 2.10869 2.08658 2.09893 2.09767 2.09863 2.08913 2.09540 2.10060 2.08898 2.09359 2.08618 2.09808 2.09892 0.48578 1.23853 -0.78039 -2.93313 0.74721 2.80194 -1.23596 0.85724 -1.26626 2.94511 0.05669 3.12937 -2.62217 0.55525 1.60239 -1.50337 -0.62040 2.55702 -2.33453 0.82411 -0.27523 2.88341 1.87768 -1.24687 -0.73291 2.44773 2.37088 -0.73167 -0.09196 3.08120 3.08549 -0.02454 -3.12635 0.00993 -0.00174 3.13454 3.12279 -0.03745 -0.00204 3.12090 -3.09783 -0.00313 0.00537 3.10008 3.10240 -0.07098 -0.00113 3.10868 -0.26116 2.95328 2.84934 -0.21941 2.78527 -0.34619 -0.42458 2.72715 0.00468 -3.14097 -3.13156 0.00597 0.00290 3.14007 -3.11989 0.01729 -3.13671 -0.02518 -0.00508 3.10646 3.13533 -0.00574 0.00369 -3.13738 -0.00719 3.12832 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0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00008 0.00003 0.00000 -0.00005 -0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00005 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00017 0.00016 -0.00006 0.00035 -0.00019 -0.00022 -0.00032 -0.00118 -0.00119 -0.00115 0.00025 0.00003 0.00054 0.00034 0.00030 0.00010 0.00018 -0.00002 -0.00025 -0.00019 0.00001 0.00008 0.00015 0.00022 -0.00070 -0.00065 -0.00049 -0.00044 -0.00037 0.00020 -0.00057 0.00000 -0.00003 0.00012 -0.00010 0.00005 -0.00003 0.00006 0.00003 0.00013 0.00005 0.00008 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00008 0.00000 0.00023 -0.00055 -0.00033 0.00117 0.00109 0.00095 0.00088 0.00006 0.00011 -0.00010 -0.00005 0.00007 -0.00002 -0.00002 -0.00012 -0.00001 0.00010 0.00006 0.00017 -0.00002 0.00007 -0.00009 -0.00001 0.00000 -0.00008 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-0.00007 -0.00007 -0.00005 -0.00007 0.00012 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00004 -0.00017 -0.00001 0.00011 0.00007 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00015 -0.00017 0.00006 -0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00004 -0.00007 0.00003 0.00000 -0.00003 0.00003 -0.00005 0.00003 0.00002 0.00035 0.00010 -0.00011 0.00044 0.00104 0.00094 0.00096 -0.00121 -0.00121 -0.00115 -0.00016 -0.00016 -0.00005 -0.00015 -0.00020 -0.00029 -0.00059 -0.00069 -0.00126 -0.00116 -0.00106 -0.00096 -0.00070 -0.00060 -0.00180 -0.00165 -0.00169 -0.00155 0.00029 0.00054 0.00019 0.00044 0.00006 0.00029 -0.00004 0.00019 -0.00009 -0.00007 0.00001 0.00003 0.00011 0.00001 -0.00003 -0.00014 -0.00012 -0.00002 0.00003 0.00013 -0.00023 -0.00024 -0.00048 -0.00049 0.00230 0.00217 0.00230 0.00217 0.00002 0.00006 -0.00021 -0.00017 0.00003 -0.00003 0.00001 -0.00005 -0.00011 -0.00002 0.00002 0.00011 0.00008 0.00013 -0.00005 0.00000 0.00003 -0.00003 0.00014 0.00008 -0.00002 0.00004 -0.00012 -0.00006 0.00003 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00007 0.00005 -0.00001 0.00001 0.00006 -0.00005 0.00000 0.00001 0.00004 -0.00009 -0.00006 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 2.73729 2.87473 2.74820 2.80157 2.53144 2.89377 2.89665 2.80260 2.59463 2.67343 2.67655 2.68783 2.68970 2.75578 2.06706 2.81582 2.66823 2.06945 2.66740 2.06822 2.68548 2.68820 2.66458 2.06788 2.66590 2.07146 2.67090 2.07062 2.67263 2.07055 2.08835 2.08482 2.08059 2.07076 2.67328 2.07042 2.67307 2.07067 2.66848 2.07029 2.66197 2.06767 2.07053 2.67055 2.07048 2.67628 2.07055 2.07052 2.08475 2.01738 2.01530 1.91234 1.90613 1.78252 1.84986 1.98677 2.02401 2.12538 2.03044 2.12680 2.11133 2.08902 2.08271 2.11343 2.09953 2.06958 2.13721 2.08645 2.05911 2.13755 2.02135 2.12217 2.10113 2.08385 2.09819 2.09949 2.08453 2.09901 2.10510 2.10460 2.07345 2.10441 2.08066 2.09716 2.10779 2.08280 2.09216 2.09746 2.08944 2.09628 2.09840 2.09001 2.09477 1.95312 1.91688 1.82787 1.90885 1.92705 1.92911 2.08717 2.09817 2.09785 2.10113 2.08801 2.09403 2.09683 2.09069 2.09561 2.10423 2.09655 2.08202 2.10327 2.07127 2.10864 2.08661 2.09892 2.09765 2.09867 2.08906 2.09543 2.10060 2.08895 2.09362 2.08613 2.09810 2.09895 0.48613 1.23863 -0.78050 -2.93269 0.74825 2.80288 -1.23499 0.85604 -1.26746 2.94397 0.05653 3.12921 -2.62222 0.55511 1.60220 -1.50366 -0.62099 2.55633 -2.33579 0.82294 -0.27629 2.88245 1.87698 -1.24747 -0.73471 2.44608 2.36918 -0.73322 -0.09167 3.08173 3.08568 -0.02410 -3.12629 0.01022 -0.00178 3.13473 3.12270 -0.03752 -0.00203 3.12093 -3.09772 -0.00311 0.00534 3.09994 3.10228 -0.07100 -0.00110 3.10881 -0.26139 2.95304 2.84887 -0.21989 2.78757 -0.34402 -0.42227 2.72932 0.00470 -3.14091 -3.13177 0.00581 0.00293 3.14004 -3.11988 0.01724 -3.13682 -0.02519 -0.00505 3.10657 3.13541 -0.00561 0.00364 -3.13738 -0.00716 3.12829 -3.10132 0.03412 -0.00136 3.12900 -3.11110 0.01926 -0.00378 3.13904 -3.14134 0.00148 -0.00002 3.14035 -3.13712 0.00325 0.00461 -3.13469 -3.13081 0.01307 -0.00037 3.13893 -3.13070 0.00861 0.00139 3.13578 -3.11048 0.02390 0.00144 3.13775 -3.14074 -0.00442 0.00373 -3.13962 -3.13063 0.00920 -0.00515 3.13821 -3.14145 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000017 0.009356 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.869126e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 3 4 4 17 9 5 6 7 8 10 11 13 14 9 27 12 15 28 16 29 21 22 19 30 20 31 18 32 18 33 34 35 36 37 23 38 23 39 24 40 25 41 42 26 43 26 44 45 1.4486 1.5209 1.4547 1.4824 1.3396 1.5313 1.5328 1.483 1.3731 1.4147 1.4164 1.4224 1.4234 1.4582 1.0939 1.4901 1.412 1.0951 1.4115 1.0945 1.4211 1.4225 1.41 1.0943 1.4107 1.0962 1.4134 1.0957 1.4143 1.0957 1.1051 1.1032 1.101 1.0958 1.4146 1.0956 1.4145 1.0957 1.4121 1.0955 1.4087 1.0942 1.0957 1.4132 1.0957 1.4162 1.0957 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 4 1 1 1 1 2 2 5 4 4 7 4 4 10 5 5 13 5 5 9 3 3 8 6 6 15 6 6 16 9 9 21 7 7 19 7 7 20 10 10 18 11 11 18 2 2 2 34 34 35 15 15 16 13 13 23 14 14 23 12 12 24 12 12 25 19 19 20 21 21 26 22 22 26 24 24 25 1 2 3 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 17 9 2 5 6 5 6 6 7 8 8 10 11 11 13 14 14 9 27 27 8 12 12 15 28 28 16 29 29 21 22 22 19 30 30 20 31 31 18 32 32 18 33 33 34 35 36 35 36 36 16 37 37 23 38 38 23 39 39 24 40 40 25 41 41 20 42 42 26 43 43 26 44 44 25 45 45 119.4548 115.5691 115.4596 109.5624 109.2278 102.1392 105.9752 113.8153 115.9847 121.7822 116.3212 121.8636 120.9766 119.6837 119.3327 121.0952 120.2957 118.5723 122.4581 119.5505 117.9677 122.4748 115.8073 121.5965 120.3845 119.393 120.2218 120.2915 119.4349 120.2649 120.6049 120.5887 118.8039 120.5767 119.2172 120.1513 120.7704 119.3356 119.869 120.1756 119.7164 120.1076 120.2286 119.7516 120.0193 111.9076 109.8385 104.7302 109.3627 110.4077 110.5286 119.5865 120.2169 120.1965 120.3871 119.6338 119.9782 120.1401 119.786 120.0708 120.562 120.1151 119.3008 120.5052 118.6756 120.8192 119.5523 120.2598 120.1877 120.2429 119.6982 120.0576 120.3555 119.6897 119.9541 119.5294 120.211 120.2595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 3 3 3 17 17 17 4 4 4 1 1 1 1 2 2 6 6 1 1 2 2 5 5 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 5 5 27 27 3 3 8 8 6 6 28 28 6 6 29 29 9 9 22 22 9 9 21 21 7 7 30 30 7 7 31 31 10 10 32 32 11 11 33 33 13 13 38 38 14 14 39 39 12 12 40 40 12 12 41 41 21 21 43 43 22 22 44 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 3 4 4 4 4 4 4 17 17 17 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 2 5 6 1 5 6 34 35 36 8 12 7 8 7 8 7 8 10 11 10 11 10 11 13 14 13 14 9 27 9 27 15 28 15 28 16 29 16 29 19 30 19 30 20 31 20 31 3 12 3 12 21 22 21 22 18 32 18 32 18 33 18 33 24 40 24 40 25 41 25 41 23 38 23 38 23 39 23 39 16 37 16 37 15 37 15 37 20 42 20 42 19 42 19 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 27.8332 70.9625 -44.7131 -168.0561 42.8118 160.5393 -70.8152 49.1163 -72.5511 168.7425 3.248 179.2998 -150.239 31.8137 91.8104 -86.1368 -35.5462 146.5066 -133.7587 47.2177 -15.7694 165.207 107.5834 -71.4401 -41.9924 140.2447 135.8411 -41.9218 -5.2689 176.5396 176.7857 -1.4058 -179.1268 0.5692 -0.0999 179.5961 178.9229 -2.1458 -0.1168 178.8146 -177.4928 -0.1792 0.3078 177.6214 177.7543 -4.0667 -0.0645 178.1145 -14.9632 169.2102 163.2554 -12.5711 159.5841 -19.8353 -24.3264 156.2542 0.2682 -179.9643 -179.4252 0.3423 0.1661 179.9129 -178.7563 0.9906 -179.7205 -1.4426 -0.2909 177.9871 179.6411 -0.3289 0.2114 -179.7587 -0.4117 179.2394 -177.7003 1.9509 -0.0769 179.2762 -178.2462 1.1069 -0.218 179.852 -179.9846 0.0854 0.0017 179.9317 -179.7444 0.1855 0.2652 -179.6008 -179.3847 0.7493 -0.022 179.8441 -179.3732 0.4929 0.0794 179.6647 -178.2124 1.3728 0.0799 179.7779 -179.9508 -0.2527 0.2145 -179.8874 -179.3693 0.5288 -0.294 179.8079 -179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:17,23,26,18,19,20,24,25,15,16,13,14,21,22,10,11,8,7,12,6,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45OON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s4;s4;s5;s5;s3s8;s6;s6;s9;s7;s7;s10;s11;s2;s15s16;s13;s14;s12;s12;s19s20;s21;s22;s24s25;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315878 0.000000 1.340390 3.179515 0.000000 1.484121 1.426085 2.470176 0.000000 2.509320 2.319447 2.833977 1.516859 0.000000 2.362772 2.467171 3.563737 1.512619 2.562544 0.000000 3.856125 3.037122 4.308589 2.560973 1.475482 3.070786 0.000000 2.789079 3.214741 2.433979 2.473738 1.345168 3.658882 2.476960 0.000000 2.309919 3.531127 1.311057 2.818135 2.432269 4.056417 3.816600 1.467763 0.000000 3.629819 2.892117 4.854590 2.519563 3.354292 1.402427 3.292443 4.637619 5.262128 0.000000 2.687803 3.690117 3.747866 2.528084 3.436672 1.400839 4.073443 4.240012 4.375764 2.428721 0.000000 3.656126 4.895508 2.404336 4.297067 3.769448 5.521551 5.019099 2.543411 1.482266 6.739927 5.720880 0.000000 4.573091 3.002732 5.155291 3.155678 2.489179 3.638260 1.404535 3.523881 4.771368 3.401287 4.883089 5.970754 0.000000 4.797139 4.368224 5.154658 3.638596 2.497067 3.799284 1.402897 3.153999 4.535574 3.977416 4.474579 5.578794 2.432376 0.000000 4.728942 4.259235 5.976496 3.804320 4.596866 2.422240 4.401370 5.844169 6.445812 1.396567 2.799856 7.907018 4.525246 4.769258 0.000000 4.053480 4.836094 5.121552 3.810981 4.658942 2.421934 5.013067 5.536582 5.748333 2.799347 1.398135 7.062232 5.722175 5.192456 2.423161 0.000000 2.717782 1.447424 3.698605 2.437511 3.677009 3.029878 4.434931 4.465828 4.426570 3.331624 4.047131 5.714503 4.289482 5.725946 4.494038 5.046022 0.000000 4.898800 5.065346 6.087740 4.308811 5.134618 2.796362 5.149838 6.223826 6.651021 2.422534 2.422958 8.047303 5.573776 5.321599 1.399470 1.398133 5.232829 0.000000 5.919003 4.316462 6.519529 4.471408 3.770072 4.693069 2.423104 4.735468 6.071772 4.156980 5.873088 7.204539 1.395945 2.802042 4.998050 6.494171 5.497765 6.117759 0.000000 6.093141 5.353130 6.520227 4.822541 3.775994 4.816095 2.422063 4.470362 5.891139 4.634766 5.536815 6.887494 2.799931 1.397889 5.214301 6.030694 6.674462 5.885020 2.423214 0.000000 4.688467 5.414541 3.525395 5.092907 4.351838 6.452885 5.393691 3.089134 2.493375 7.537305 6.857319 1.404165 6.158907 5.983249 8.790581 8.218121 6.303062 9.091342 7.303066 7.160019 0.000000 4.287200 5.955552 3.001565 5.190783 4.826996 6.214530 6.106454 3.668758 2.503609 7.537228 6.109306 1.402929 7.174712 6.509483 8.579450 7.361249 6.628173 8.503632 8.402117 7.846709 2.432924 0.000000 6.569208 5.334479 7.105594 5.162517 4.272478 5.197247 2.797129 5.120692 6.546261 4.715842 6.157147 7.604000 2.422632 2.424291 5.323290 6.633060 6.580574 6.262223 1.399515 1.398344 7.747402 8.698812 0.000000 5.961957 6.791581 4.717005 6.466704 5.716870 7.799136 6.708242 4.420241 3.775104 8.914917 8.111342 2.421994 7.481133 7.183961 10.148215 9.453555 7.618819 10.389945 8.565583 8.312597 1.396616 2.801119 8.942022 0.000000 5.654478 7.229737 4.342453 6.544837 6.085620 7.604969 7.291840 4.841992 3.782792 8.915869 7.493321 2.422039 8.334632 7.626231 9.967629 8.723067 7.890253 9.882900 9.516705 8.908620 2.801239 1.397815 9.774812 2.422761 0.000000 6.369017 7.590783 5.048259 7.091128 6.460441 8.303327 7.552454 5.147178 4.278898 9.530818 8.389416 2.796696 8.469554 7.923553 10.679368 9.678581 8.326978 10.746516 9.590512 9.117825 2.423964 2.423920 9.884745 1.399360 1.398205 0.000000 3.870938 4.143949 3.381503 3.492411 2.141193 4.584368 2.752783 1.090333 2.197104 5.453943 5.136985 2.716805 3.793263 3.094411 6.616297 6.360312 5.458231 7.009890 4.806042 4.281502 2.905507 3.834590 5.008354 4.093191 4.794997 4.901582 0.000000 4.012112 2.591091 5.166562 2.713355 3.370041 2.161582 3.075771 4.700841 5.454423 1.091777 3.415115 6.914605 2.741762 3.957868 2.165878 3.891092 3.117948 3.415408 3.433357 4.458078 7.532013 7.870317 4.238642 8.927140 9.214211 9.684817 5.450868 0.000000 2.352012 4.006374 3.131775 2.732065 3.524784 2.162684 4.446996 3.989971 3.826569 3.417091 1.092098 5.034138 5.422920 4.822824 3.891908 2.165537 4.365828 3.414549 6.516965 6.027089 6.281145 5.235707 6.778276 7.451068 6.598592 7.588705 4.886220 4.314001 0.000000 4.324313 2.352671 4.945686 2.987553 2.688812 3.674125 2.161694 3.691797 4.715015 3.446881 5.029410 5.929555 1.093637 3.418311 4.693814 5.952277 3.515660 5.814520 2.170488 3.893482 6.071855 7.183617 3.419406 7.414011 8.346093 8.447864 4.126749 2.627963 5.549053 0.000000 4.749147 4.844898 4.960397 3.850995 2.714198 3.960350 2.164470 3.056690 4.298918 4.409640 4.311586 5.225183 3.419252 1.088662 5.104460 5.022627 6.163276 5.380554 3.890691 2.160972 5.766833 5.971566 3.411381 6.887540 7.059210 7.464586 2.928608 4.622794 4.471108 4.315751 0.000000 5.700044 4.913677 6.955910 4.674616 5.383606 3.408872 4.967361 6.683585 7.381810 2.156456 3.888424 8.850751 4.836858 5.293105 1.088573 3.409586 5.092590 2.160591 5.049998 5.481524 9.657492 9.588771 5.368976 11.030694 10.971797 11.629919 7.399713 2.493388 4.980480 4.999736 5.759080 0.000000 4.682323 5.784333 5.612011 4.683444 5.478115 3.407972 5.910304 6.200807 6.273702 3.888025 2.157120 7.472630 6.724556 5.961893 3.410304 1.088681 5.938776 2.160115 7.490111 6.812746 8.714686 7.576461 7.530732 9.871936 8.888460 9.950670 6.990125 4.979769 2.490770 6.987438 5.632595 4.309505 0.000000 3.150044 2.093954 4.340519 2.755129 4.126690 2.757405 4.710510 5.094343 5.143457 2.769547 3.697920 6.509911 4.543735 5.888899 3.714294 4.447544 1.093069 4.455788 5.620271 6.748712 7.211046 7.336494 6.636253 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11.125493 8.933420 7.481988 8.288570 12.534987 9.810047 8.494011 2.491167 5.014378 9.900542 0.000000 6.297234 7.620661 4.879087 7.355456 7.166456 8.605837 8.449198 5.960280 4.699526 9.816170 8.748210 3.447991 9.597931 8.729182 10.994791 10.053158 7.775989 11.106722 10.814321 10.054494 3.918147 2.171147 11.027664 3.438393 1.095686 2.180771 6.091388 9.938151 7.967738 9.628434 8.050668 11.930126 10.348256 8.435727 6.857534 8.387284 12.112160 11.703412 10.433062 5.013299 2.511985 12.052611 4.346850 0.000000 7.558491 8.326670 6.134075 8.231263 7.661971 9.646121 8.707284 6.320704 5.432188 10.787997 9.970385 3.942144 9.799589 8.834922 12.073880 11.348810 8.752217 12.333514 10.855199 9.997373 3.443034 3.443501 10.952894 2.180810 2.184041 1.095676 6.070933 10.759284 9.253994 9.919566 8.196069 12.960718 11.739065 9.605445 7.984269 9.176744 13.387763 11.723592 10.286158 4.340238 4.354108 11.887060 2.513328 2.515428 0.000000 0.3284553 0.1327410 0.1084827 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= 285 286 287 287 287 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16140 LenP2D= 50290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.22D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 285 285 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1091.14794660859 -1091.23315087053 -0.085204261936 -1091.37591334642 -0.142762475894 -1090.93924427691 0.436669069516 -1091.46206017256 -0.522815895650 -1091.49887200119 -0.036811828632 -1091.50291513109 -0.004043129898 -1091.50319836038 -0.000283229290 -1091.50325048371 -0.000052123336 -1091.50326119199 -0.000010708282 -1091.50321284777 0.000048344229 -1091.50322436681 -0.000011519046 -1091.50321442636 0.000009940450 -1091.50322523836 -0.000010812002 -1091.50322573503 -0.000000496668 -1091.50322573693 -0.000000001900 -1091.50322573723 -0.000000000302 -1091.50322573728 -0.000000000046 -1091.50322573732 -0.000000000036 -1091.50322574 19 1.087337276431e+03 -6.927121603985e+03 2.555335528299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. -6.42413756e-01 -6.68328770e-01 -2.70298292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 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 1 1 1 -0.035278721 0.015254609 -0.005603113 -0.001924854 -0.019090463 0.009164453 0.062116760 0.019408839 -0.005902533 -0.002372326 -0.006354496 0.001249787 -0.016008981 -0.000505116 -0.002268846 0.003195946 -0.003578921 0.003347946 0.006213873 0.007874596 0.000153271 0.020036005 0.007463862 -0.003310206 -0.003858328 -0.024398732 -0.003362896 -0.001348466 -0.005550534 0.006562246 0.007966709 0.002668509 -0.004866836 -0.012694018 0.007441647 0.002892513 -0.001211434 0.002716202 0.010731194 0.002978265 -0.001132708 -0.005564341 -0.008159590 -0.002710461 0.003415694 0.001190778 0.005588952 -0.007320337 0.001520895 0.000219574 0.009015915 -0.009495488 0.003362567 -0.004471347 -0.004285780 -0.003415208 0.007628367 -0.001736531 -0.004664219 -0.009440425 -0.002930197 -0.005633720 0.001785216 -0.001087634 0.007003223 -0.003125915 -0.007275534 -0.008261783 -0.000555703 0.005070238 -0.008071222 0.004958962 0.004084678 0.007045721 -0.006560774 0.010561430 -0.002091803 -0.001562307 -0.001356584 -0.003062582 0.000310173 -0.000085597 -0.000518442 0.001380673 0.000845906 0.000406549 0.000046620 0.000898984 -0.000112627 -0.000468955 0.002205392 0.002355386 -0.003401410 -0.004286242 -0.001373731 0.001717768 0.000133569 0.003048748 -0.003668237 -0.006523565 0.006685124 0.001355886 0.001015319 0.005039774 0.001939819 -0.001861128 0.005129449 0.005906390 -0.004084320 0.001714341 -0.002111855 -0.001929773 -0.001770044 0.004098057 -0.001210103 -0.002069935 -0.004199980 -0.002459338 -0.002313717 0.002937102 -0.002712366 0.001763270 -0.000689790 -0.003408211 -0.003901758 -0.000410874 0.002415540 -0.003259819 0.002317003 0.002325729 0.002490896 -0.003100809 0.004809094 -0.000839797 -0.000947567 0.062116760 0.008579053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.52618180855 -1091.52619936240 -0.000017553855 -1091.52619597556 0.000003386837 -1091.52619975857 -0.000003783007 -1091.52619985841 -0.000000099841 -1091.52619987947 -0.000000021057 -1091.52619988167 -0.000000002203 -1091.52619988168 -0.000000000007 -1091.52619988175 -0.000000000067 -1091.52619988 9 1.085971399673e+03 -6.865818570539e+03 2.525594329630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810144 -18.774742 -14.047673 -10.019895 -9.951281 -9.935457 -9.932646 -9.925058 -9.924099 -9.920384 -9.919595 -9.912580 -9.912481 -9.911970 -9.911281 -9.910751 -9.910408 -9.910103 -9.909772 -9.909352 -9.909160 -9.908834 -9.908491 -9.908244 -9.906770 -9.905165 -0.995826 -0.934263 -0.810641 -0.791232 -0.780204 -0.769875 -0.749240 -0.696169 -0.684430 -0.679467 -0.677272 -0.675991 -0.673453 -0.642950 -0.598413 -0.592461 -0.555012 -0.553343 -0.548817 -0.546290 -0.533395 -0.522289 -0.485395 -0.478225 -0.474925 -0.459843 -0.458162 -0.432410 -0.426791 -0.411176 -0.407015 -0.404379 -0.401788 -0.397904 -0.391905 -0.383005 -0.381298 -0.377950 -0.376414 -0.373914 -0.370492 -0.360214 -0.355856 -0.334228 -0.329655 -0.325271 -0.322525 -0.317402 -0.310598 -0.308116 -0.305601 -0.302997 -0.299925 -0.284686 -0.270933 -0.255268 -0.239030 -0.232148 -0.229543 -0.227177 -0.224453 -0.220655 -0.216446 -0.197119 -0.100640 -0.054818 -0.049515 -0.044203 -0.039836 -0.034538 -0.026583 0.026029 0.029443 0.063965 0.082979 0.088572 0.090302 0.094372 0.098920 0.107365 0.108578 0.119454 0.120666 0.126388 0.130658 0.131742 0.134773 0.137466 0.138896 0.142758 0.147399 0.154885 0.160726 0.164098 0.172417 0.177195 0.183943 0.185804 0.193045 0.199182 0.202702 0.206233 0.208473 0.216279 0.220651 0.221561 0.234432 0.237353 0.242617 0.244396 0.250005 0.255616 0.261790 0.267630 0.269367 0.276727 0.283439 0.291142 0.296163 0.300708 0.301304 0.305940 0.306837 0.319299 0.325303 0.328984 0.333729 0.341452 0.344450 0.346000 0.348704 0.353392 0.357918 0.361508 0.364625 0.367964 0.368901 0.376225 0.380759 0.385835 0.387252 0.393265 0.394810 0.397041 0.399314 0.406133 0.407658 0.412941 0.414906 0.421204 0.424676 0.429682 0.433194 0.437853 0.445216 0.450356 0.455904 0.463746 0.473272 0.476854 0.480051 0.487754 0.492177 0.501214 0.502164 0.514221 0.535661 0.541466 0.552744 0.564918 0.574024 0.582231 0.601245 0.604378 0.608556 0.610881 0.618499 0.621077 0.624597 0.627861 0.638097 0.650176 0.659838 0.664823 0.673670 0.677927 0.690075 0.692915 0.705431 0.714246 0.724143 0.729741 0.738960 0.762824 0.796363 0.822991 0.850777 0.871983 0.881675 0.889388 0.898994 0.908904 0.920464 0.921538 0.929453 0.933508 0.950753 0.954358 0.967510 0.971079 0.987971 0.993703 0.999851 1.001713 1.027295 1.044160 1.053308 1.067472 1.085329 1.094869 1.119866 1.124498 1.130967 1.134298 1.153279 1.166322 1.182571 1.186913 1.199641 1.207706 1.227559 1.258257 1.273235 1.302340 1.318054 1.320991 1.335980 1.354397 1.376693 1.428287 1.475015 1.483580 1.497668 1.528862 1.780393 1.835346 22.260573 22.367955 22.397440 22.487620 22.535465 22.543222 22.552508 22.554883 22.559088 22.569892 22.599234 22.617942 22.650376 22.665657 22.673382 22.683448 22.685591 22.688589 22.716814 22.763717 22.775889 22.782612 22.787428 31.510089 41.545060 41.589572 29.115981 29.116641 22.046804 15.959131 15.952317 15.952728 15.958169 15.953688 15.954117 15.952416 15.953366 15.955559 15.954552 15.955968 15.954376 15.955483 15.955547 15.956216 15.955901 15.955496 15.954085 15.954420 15.955730 15.955708 15.954293 15.954405 2.341736 2.560120 1.957637 1.525109 1.506914 1.664264 1.619201 1.636407 1.661102 1.618571 1.618336 1.679399 1.659413 1.655657 1.665766 1.671646 1.571344 1.436875 1.466235 1.494417 1.547693 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13268 0.85888 0.97267 0.95058 0.90435 1.16002 1.25653 0.20470 0.36965 0.43687 1.13240 0.85929 0.94251 0.92666 1.33412 1.08258 0.99109 0.47298 0.31784 0.21434 1.16028 0.82962 0.93320 0.83265 0.75731 1.08860 0.89270 0.07085 0.21683 0.27736 1.17461 0.81349 0.74686 0.67226 0.85617 0.84599 0.73744 0.12896 0.06168 0.06472 1.17438 0.81372 0.75532 0.40381 0.92684 0.86545 0.78762 -0.15115 -0.16803 0.14714 1.17435 0.81386 0.74957 0.43136 0.88121 0.80014 0.91857 -0.15720 0.18746 -0.22481 1.17435 0.81381 0.75055 0.50050 0.85941 0.85624 0.88957 0.01074 0.01841 -0.15545 1.17431 0.81389 0.74520 0.59422 0.91999 0.91776 0.79712 0.05706 0.20650 0.25672 1.17435 0.81379 0.76678 0.41040 0.92822 0.87189 0.78568 -0.04605 0.00909 0.21882 1.17437 0.81400 0.75182 0.55625 0.90943 0.77474 0.93311 0.02469 0.24272 0.22846 1.17438 0.81398 0.75294 0.56519 0.93148 0.76496 0.91547 0.11613 0.19835 0.13699 1.17436 0.81387 0.75370 0.45761 0.89104 0.91412 0.79699 -0.12155 -0.19121 0.16779 1.17439 0.81394 0.75477 0.56118 0.83551 0.87587 0.89807 0.12493 0.12085 0.20400 1.17439 0.81397 0.75226 0.56220 0.85770 0.86139 0.88997 0.20487 0.12232 0.16657 1.17440 0.81413 0.75406 0.53114 0.91966 0.77137 0.91655 0.11098 0.21712 0.03107 1.17441 0.81413 0.75544 0.52847 0.90555 0.77088 0.92899 -0.02112 0.23307 0.13601 1.17436 0.81426 0.74810 0.68789 0.97605 0.75500 0.89789 0.21083 0.09375 0.16702 1.17443 0.81416 0.75619 0.53911 0.92696 0.76790 0.90544 0.12652 0.22941 -0.00309 1.17441 0.81411 0.75470 0.52840 0.85503 0.86231 0.88959 0.19240 0.06152 0.10139 1.17441 0.81413 0.75421 0.53030 0.84387 0.86808 0.89349 0.07890 0.13742 0.14017 1.17438 0.81400 0.75122 0.56434 0.92742 0.90742 0.77800 0.07188 0.15653 0.23311 1.17438 0.81402 0.75298 0.56524 0.92068 0.92509 0.76475 0.04688 0.19239 0.21818 1.17443 0.81415 0.75615 0.53758 0.85232 0.87409 0.87269 0.15763 0.17105 0.03231 1.17441 0.81412 0.75399 0.52996 0.91436 0.91807 0.77315 0.00960 0.13172 0.22687 1.17441 0.81413 0.75481 0.52899 0.92376 0.91066 0.77048 0.03841 0.07883 0.23388 1.17443 0.81415 0.75659 0.53150 0.93730 0.89595 0.76549 0.14776 0.00158 0.21271 0.51361 0.22331 0.51507 0.22416 0.51329 0.23434 0.51501 0.23191 0.51593 0.23747 0.51630 0.25601 0.51583 0.25748 0.51225 0.25407 0.51086 0.23750 0.51394 0.26238 0.51582 0.25508 0.51606 0.25490 0.51590 0.25606 0.51712 0.24328 0.51217 0.21400 0.51576 0.25363 0.51601 0.25640 0.51585 0.25558 0.51575 0.25406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N 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 H H H -0.246923 -0.273812 -0.059403 -0.102192 0.444896 0.425481 0.281857 -0.482775 0.067038 -0.409593 -0.369882 0.343287 -0.363505 -0.405633 -0.240485 -0.225853 -0.525166 -0.237033 -0.233857 -0.234982 -0.378282 -0.374591 -0.242399 -0.246237 -0.228363 -0.237459 0.263078 0.260769 0.252365 0.253085 0.246601 0.227692 0.226696 0.233679 0.251641 0.223684 0.229101 0.229042 0.228043 0.239608 0.273831 0.230612 0.227586 0.228570 0.230181 0.00000 -4.94608142e-01 -7.68260270e-01 -8.57962384e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2572 -1.9527 -0.0218 2.3225 -128.1927 -145.5810 -143.2982 -2.7558 -4.3942 3.3860 10.8313 -6.5570 -4.2743 -2.7558 -4.3942 3.3860 55.6389 -45.8594 2.0011 -8.2749 -0.6681 -1.2825 -31.3141 15.6054 -11.6869 -5.2414 -8283.7670 -3296.9698 -1056.0198 -148.3270 5.8189 109.3799 -74.1498 168.7105 -110.2934 -1903.0346 -1787.6120 -664.0705 -175.2878 79.0845 -23.3161 0 -1091.5261999 9.126E-9 3.983E-5 8.0527886,-4.874982,-3.1778066,-2.0489034,-3.2669793,2.5173826 C01 [X(C23H19N1O2)] -0.4946081 -0.7682603 -0.0085796 @ 0.000137749 0.000055003 -0.000063182 -0.000025807 0.000014336 -0.000185129 -0.000084803 -0.000064488 -0.000021664 -0.000024812 -0.000040013 0.000305694 0.000072076 -0.000020057 -0.000051470 -0.000022649 0.000002595 -0.000041982 -0.000036173 -0.000036701 -0.000025882 -0.000031908 -0.000047642 0.000034028 0.000004606 0.000114255 -0.000014966 0.000004697 -0.000008684 0.000000355 0.000003053 0.000007959 0.000003217 -0.000014961 -0.000061293 0.000021306 0.000016893 0.000003574 0.000010913 0.000009406 0.000025838 0.000014151 0.000003414 -0.000001014 0.000002817 -0.000001608 -0.000004630 -0.000009668 -0.000005840 0.000013691 0.000033368 -0.000001746 0.000000837 -0.000007676 -0.000005456 -0.000000563 0.000005614 -0.000008395 -0.000012054 0.000008693 -0.000024342 0.000031592 -0.000012706 0.000026747 0.000008585 -0.000002250 0.000004982 0.000003916 0.000001702 0.000021679 0.000002676 -0.000005426 -0.000013405 0.000016412 -0.000004006 -0.000002291 -0.000020430 0.000005181 0.000001172 0.000000083 -0.000004057 -0.000001918 0.000012605 -0.000003913 -0.000002329 -0.000007327 -0.000006436 0.000005709 0.000011606 0.000010843 0.000002519 -0.000003010 0.000006290 -0.000000241 0.000003790 0.000000718 0.000002039 -0.000004292 -0.000006853 -0.000002042 0.000009586 -0.000009855 0.000004881 0.000006290 -0.000001473 0.000003383 0.000013252 -0.000008272 -0.000003138 0.000000737 -0.000002034 0.000000529 0.000002907 0.000011335 -0.000004042 -0.000006568 0.000006749 0.000000492 -0.000014723 0.000002102 -0.000002575 0.000000881 -0.000003079 -0.000001320 -0.000004480 0.000010714 -0.000006704 -0.000003566 0.000006939 -0.000000068 -0.000000232 -0.000008848 0.000002546 -0.000001237 -0.000001903 322.25159999999977 AuxInfo=1/0/N:17,23,26,18,19,20,24,25,15,16,13,14,21,22,10,11,8,7,12,6,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45OON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s4;s4;s5;s5;s3s8;s6;s6;s9;s7;s7;s10;s11;s2;s15s16;s13;s14;s12;s12;s19s20;s21;s22;s24s25;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000287132 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:17,23,26,18,19,20,24,25,15,16,13,14,21,22,10,11,8,7,12,6,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45OON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s4;s4;s5;s5;s3s8;s6;s6;s9;s7;s7;s10;s11;s2;s15s16;s13;s14;s12;s12;s19s20;s21;s22;s24s25;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6645.inp" -scrdir="/scratch/" chk=000287132-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287132 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000358 0.000076 0.083849 0.024636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691983e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2162.7266815205 298 700 298 90 90 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:17,23,26,18,19,20,24,25,15,16,13,14,21,22,10,11,8,7,12,6,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45OON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s4;s4;s5;s5;s3s8;s6;s6;s9;s7;s7;s10;s11;s2;s15s16;s13;s14;s12;s12;s19s20;s21;s22;s24s25;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431272 0.000000 1.448575 3.121248 0.000000 1.520919 1.454727 2.564823 0.000000 2.488371 2.384789 2.929766 1.531282 0.000000 2.375541 2.503300 3.750468 1.532814 2.598283 0.000000 3.835241 3.318962 4.401563 2.633678 1.483007 3.092738 0.000000 2.747363 3.113304 2.453347 2.468742 1.373066 3.761252 2.496900 0.000000 2.358269 3.338702 1.339646 2.840724 2.482120 4.219223 3.850995 1.458238 0.000000 3.582908 2.872020 4.942210 2.565750 3.601441 1.414702 3.753537 4.872412 5.402911 0.000000 2.786174 3.796525 4.109298 2.550664 3.281820 1.416375 3.684935 4.263069 4.651738 2.443501 0.000000 3.719716 4.609888 2.398528 4.309546 3.833728 5.706964 5.067283 2.573631 1.490054 6.873310 6.089984 0.000000 4.611238 3.399782 5.361370 3.156972 2.530077 3.304185 1.422371 3.679591 4.941687 3.393304 4.162771 6.179724 0.000000 4.777720 4.684251 5.175952 3.835335 2.520904 4.172929 1.423360 3.049318 4.454526 4.924884 4.370599 5.469677 2.446557 0.000000 4.700287 4.277859 6.123813 3.863350 4.811062 2.452708 4.752796 6.104018 6.655305 1.411980 2.822787 8.140149 4.300915 5.723322 0.000000 4.125606 4.945859 5.473938 3.852464 4.574555 2.452618 4.695491 5.627806 6.060630 2.821417 1.411519 7.489858 4.927441 5.250025 2.443720 0.000000 2.794662 1.482449 3.468481 2.485040 3.741399 3.144082 4.758062 4.307591 4.101947 3.272596 4.341910 5.232124 4.765028 6.111240 4.518845 5.345276 0.000000 4.923472 5.144143 6.351501 4.370617 5.212755 2.837975 5.157932 6.425457 6.938052 2.448983 2.450053 8.413012 4.990931 5.868692 1.413365 1.414309 5.423278 0.000000 5.967720 4.774477 6.717847 4.534629 3.822165 4.469787 2.460032 4.866516 6.218589 4.361628 5.144789 7.382864 1.410027 2.820625 4.955390 5.653099 6.095736 5.571377 0.000000 6.097971 5.761207 6.572563 5.031277 3.818552 5.144489 2.463867 4.412876 5.841864 5.634393 5.312868 6.803229 2.825601 1.410723 6.227514 5.933780 7.197649 6.366562 2.444590 0.000000 4.869346 5.255983 3.679352 5.129325 4.345452 6.583816 5.314509 3.022611 2.529034 7.656348 7.076130 1.421125 6.362359 5.571880 8.967346 8.476199 6.040307 9.333879 7.424054 6.763496 0.000000 4.264592 5.553859 2.828344 5.217525 5.001529 6.506287 6.314744 3.833379 2.530014 7.718517 6.732965 1.422498 7.448786 6.696105 8.923857 8.086552 5.885308 9.090746 8.689495 8.056726 2.447675 0.000000 6.607642 5.803667 7.243058 5.320097 4.331571 5.272855 2.849171 5.170235 6.605046 5.401423 5.653858 7.660007 2.450990 2.448469 5.892181 6.120055 7.196472 6.234608 1.414639 1.414532 7.607266 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3.901852 4.988943 5.523251 1.095108 3.434065 6.930739 3.284892 5.212895 2.179352 3.916498 2.841403 3.442218 4.268529 5.881498 7.595716 7.845880 5.491623 8.967981 9.176883 9.685658 5.831404 0.000000 2.535835 4.140973 3.620028 2.739894 3.207625 2.174300 3.802500 3.883451 4.136095 3.433413 1.094462 5.478710 4.610537 4.269650 3.917103 2.178863 4.735592 3.442831 5.625540 5.348856 6.525213 6.019076 5.948349 7.808119 7.387860 8.189337 4.665409 4.334848 0.000000 4.411938 2.731178 5.237204 2.892677 2.740569 3.058489 2.177151 3.930511 4.986454 2.857039 4.200795 6.258572 1.094252 3.437334 3.902590 4.968852 3.968064 4.850419 2.176130 3.919321 6.515720 7.480994 3.442205 7.883211 8.693756 8.877609 4.391729 2.448266 4.788406 0.000000 4.700461 5.090695 4.895017 4.085301 2.729065 4.537591 2.180906 2.838531 4.108302 5.517701 4.511406 4.977529 3.439883 1.096171 6.326645 5.467522 6.457963 6.307679 3.916522 2.175316 5.116461 6.109130 3.440476 6.311884 7.137165 7.230553 2.461884 5.904081 4.140179 4.343231 0.000000 5.649784 4.904668 7.053829 4.738692 5.675104 3.442426 5.508789 6.993951 7.571784 2.174435 3.918500 9.045435 4.817623 6.505549 1.095726 3.438799 5.027432 2.179887 5.298489 6.866420 9.818917 9.858270 6.328664 11.213486 11.244306 11.870529 7.793767 2.506373 5.012798 4.306430 7.206316 0.000000 4.785450 5.918202 6.029615 4.724039 5.318211 3.443035 5.423857 6.245497 6.625734 3.917095 2.174368 7.985223 5.790377 5.755706 3.438016 1.095688 6.306498 2.179759 6.425239 6.391189 9.011516 8.477373 6.706302 10.304999 9.838929 10.682567 6.952819 5.012173 2.506913 5.949664 5.826803 4.346683 0.000000 2.948555 2.154416 3.941716 2.715831 4.175546 2.809516 5.087116 4.923804 4.759743 2.731920 3.892163 5.991685 5.025480 6.418031 3.774036 4.684328 1.105132 4.640551 6.296069 7.454555 6.915780 6.554797 7.407520 8.153719 7.846396 8.571482 5.969839 2.480575 4.435602 4.232283 6.783522 4.260333 5.642292 0.000000 2.597790 2.127178 2.896297 2.855890 4.027116 3.729052 5.264753 4.267967 3.692525 4.146984 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2.171699 3.916207 5.070365 6.166275 6.429093 5.837927 1.095620 3.438699 8.286351 9.572640 2.179559 9.587443 10.714433 10.728303 5.885399 4.362751 6.417588 2.501603 5.012135 5.184636 6.987748 6.580849 7.329108 6.493955 6.464432 0.000000 6.898554 6.771820 7.283638 5.959657 4.693478 6.059573 3.453366 5.105042 6.493625 6.619571 6.053555 7.329117 3.921291 2.174073 7.130766 6.604132 8.206907 7.124711 3.439460 1.095749 7.219077 8.534679 2.180563 8.321806 9.482433 9.392522 4.613423 6.933412 5.970906 5.015061 2.501031 7.786755 6.915800 8.459484 8.679963 8.721810 7.777598 4.347095 0.000000 4.983628 4.959193 4.027311 4.910626 3.925161 6.355514 4.671672 2.710373 2.750013 7.326067 6.956531 2.186812 5.625832 4.912963 8.646111 8.333719 5.933928 9.095784 6.593435 6.001836 1.095548 3.445028 6.765080 2.169885 3.917629 3.436663 2.225732 7.193584 6.517358 5.827178 4.595721 9.444913 8.933818 6.838911 5.646160 6.305129 10.168151 7.428486 6.485437 0.000000 3.848992 5.490777 2.498476 5.048534 5.101242 6.185040 6.490632 4.122833 2.724967 7.417840 6.290253 2.171274 7.611646 6.943206 8.540877 7.582664 5.641559 8.618368 8.902403 8.340483 3.433935 1.094168 9.230757 3.918778 2.181953 3.447031 4.608564 7.636821 5.549561 7.592375 6.363198 9.494667 7.916619 6.163223 4.781846 6.429172 9.617437 9.774572 8.849829 4.343614 0.000000 7.688251 6.835111 8.337178 6.390313 5.427211 6.254827 3.944844 6.240416 7.683096 6.267340 6.583184 8.700739 3.443806 3.441736 6.608777 6.904539 8.204550 6.919264 2.182625 2.181757 8.579598 10.013325 1.095676 9.776969 11.052634 10.952430 5.976999 6.340920 6.908928 4.347591 4.345721 6.933640 7.432726 8.386235 8.939329 8.473775 7.454134 2.514256 2.514536 7.701950 10.300636 0.000000 7.035655 7.236857 5.802323 7.247053 6.365112 8.712929 7.126871 5.069004 4.701677 9.731747 9.220549 3.449856 8.094949 7.196156 11.060208 10.611907 7.984337 11.462763 8.989166 8.194377 2.174270 3.920302 9.041799 1.095651 3.439517 2.179145 4.542428 9.588480 8.650774 8.291772 6.716240 11.874742 11.125492 8.933420 7.481988 8.288569 12.534986 9.810046 8.494011 2.491166 5.014377 9.900542 0.000000 6.297234 7.620661 4.879086 7.355456 7.166455 8.605836 8.449198 5.960280 4.699526 9.816170 8.748210 3.447991 9.597931 8.729182 10.994791 10.053158 7.775988 11.106721 10.814321 10.054493 3.918147 2.171147 11.027663 3.438393 1.095686 2.180771 6.091388 9.938150 7.967737 9.628434 8.050667 11.930126 10.348256 8.435726 6.857534 8.387284 12.112159 11.703412 10.433061 5.013299 2.511984 12.052610 4.346850 0.000000 7.558491 8.326670 6.134075 8.231263 7.661970 9.646122 8.707284 6.320704 5.432188 10.787997 9.970385 3.942144 9.799590 8.834922 12.073880 11.348810 8.752217 12.333514 10.855199 9.997373 3.443034 3.443501 10.952893 2.180811 2.184041 1.095676 6.070933 10.759284 9.253994 9.919566 8.196069 12.960718 11.739065 9.605445 7.984269 9.176744 13.387763 11.723592 10.286158 4.340238 4.354107 11.887060 2.513329 2.515428 0.000000 C23H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:17,23,26,18,19,20,24,25,15,16,13,14,21,22,10,11,8,7,12,6,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:45OON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s4;s4;s5;s5;s3s8;s6;s6;s9;s7;s7;s10;s11;s2;s15s16;s13;s14;s12;s12;s19s20;s21;s22;s24s25;s8;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284553 0.1327411 0.1084827 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= 18915 NPrTT= 97623 LenC2= 16140 LenP2D= 50290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.22D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 285 285 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1091.19163287249 -1091.23899610787 -0.047363235384 -1091.35759657720 -0.118600469325 -1091.08635751232 0.271239064881 -1091.50509723881 -0.418739726496 -1091.51794528567 -0.012848046854 -1091.52502998858 -0.007084702912 -1091.52600801849 -0.000978029913 -1091.52606008503 -0.000052066539 -1091.52606846936 -0.000008384322 -1091.52616904917 -0.000100579816 -1091.52617867064 -0.000009621467 -1091.52616374943 0.000014921205 -1091.52618058971 -0.000016840273 -1091.52618136821 -0.000000778501 -1091.52618137218 -0.000000003969 -1091.52618137257 -0.000000000394 -1091.52618137264 -0.000000000073 -1091.52618137269 -0.000000000047 -1091.52618137 19 1.085971662426e+03 -6.865819404024e+03 2.525594878704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 740000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 8.36D+02 1.51D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.48D+02 3.14D+00. 135 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 9.03D-01 1.11D-01. 135 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.77D-04 1.13D-03. 108 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 8.52D-08 2.21D-05. 14 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.06D-11 1.78D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.30D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.759 9.736 244.557 14.580 5.796 188.235 677.456 22.350 494.979 58.212 32.301 387.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8193.400S 2018-04-15T18:54:37.000+02:00 -18.81014 -18.77474 -14.04767 -10.01989 -9.95128 -9.93543 -9.93264 -9.92505 -9.92410 -9.92036 -9.91959 -9.91257 -9.91247 -9.91196 -9.91128 -9.91074 -9.91041 -9.91010 -9.90978 -9.90936 -9.90914 -9.90883 -9.90849 -9.90825 -9.90679 -9.90517 -0.99582 -0.93426 -0.81064 -0.79122 -0.78021 -0.76987 -0.74923 -0.69617 -0.68443 -0.67946 -0.67728 -0.67599 -0.67345 -0.64295 -0.59841 -0.59246 -0.55501 -0.55334 -0.54882 -0.54629 -0.53339 -0.52229 -0.48539 -0.47823 -0.47492 -0.45984 -0.45815 -0.43241 -0.42679 -0.41117 -0.40701 -0.40438 -0.40179 -0.39790 -0.39190 -0.38300 -0.38129 -0.37795 -0.37641 -0.37392 -0.37049 -0.36021 -0.35585 -0.33422 -0.32965 -0.32528 -0.32252 -0.31741 -0.31059 -0.30811 -0.30560 -0.30299 -0.29992 -0.28468 -0.27093 -0.25526 -0.23903 -0.23214 -0.22954 -0.22719 -0.22445 -0.22065 -0.21644 -0.19711 -0.10063 -0.05481 -0.04951 -0.04420 -0.03984 -0.03454 -0.02657 0.02604 0.02945 0.06397 0.08298 0.08858 0.09031 0.09438 0.09893 0.10737 0.10857 0.11947 0.12068 0.12640 0.13066 0.13175 0.13478 0.13747 0.13890 0.14276 0.14741 0.15489 0.16072 0.16410 0.17243 0.17721 0.18395 0.18582 0.19306 0.19924 0.20273 0.20624 0.20847 0.21628 0.22064 0.22158 0.23447 0.23736 0.24269 0.24439 0.25004 0.25563 0.26181 0.26763 0.26936 0.27674 0.28345 0.29116 0.29622 0.30070 0.30130 0.30597 0.30688 0.31932 0.32531 0.32899 0.33372 0.34147 0.34447 0.34602 0.34872 0.35341 0.35793 0.36151 0.36463 0.36798 0.36892 0.37624 0.38076 0.38586 0.38723 0.39328 0.39481 0.39705 0.39930 0.40613 0.40768 0.41293 0.41492 0.42119 0.42467 0.42968 0.43321 0.43785 0.44522 0.45040 0.45589 0.46378 0.47329 0.47684 0.48006 0.48775 0.49219 0.50125 0.50214 0.51424 0.53566 0.54148 0.55280 0.56491 0.57407 0.58225 0.60124 0.60439 0.60856 0.61087 0.61850 0.62109 0.62461 0.62789 0.63811 0.65024 0.65985 0.66483 0.67363 0.67796 0.69009 0.69291 0.70542 0.71426 0.72417 0.72974 0.73900 0.76281 0.79639 0.82299 0.85080 0.87200 0.88168 0.88939 0.89900 0.90891 0.92047 0.92154 0.92947 0.93352 0.95076 0.95435 0.96752 0.97109 0.98798 0.99369 0.99991 1.00173 1.02732 1.04419 1.05332 1.06748 1.08531 1.09485 1.11986 1.12452 1.13097 1.13430 1.15329 1.16632 1.18258 1.18690 1.19964 1.20770 1.22756 1.25825 1.27324 1.30235 1.31808 1.32099 1.33599 1.35442 1.37671 1.42829 1.47506 1.48362 1.49766 1.52885 1.78041 1.83531 22.26058 22.36795 22.39745 22.48763 22.53547 22.54323 22.55252 22.55488 22.55909 22.56989 22.59924 22.61795 22.65038 22.66567 22.67339 22.68344 22.68560 22.68859 22.71682 22.76373 22.77589 22.78263 22.78743 31.51009 41.54506 41.58957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N 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 H H H -0.246936 -0.273810 -0.059517 -0.102248 0.445009 0.425170 0.281792 -0.482740 0.067323 -0.409611 -0.369809 0.343137 -0.363370 -0.405409 -0.240444 -0.225895 -0.525155 -0.237047 -0.233831 -0.234988 -0.378324 -0.374548 -0.242432 -0.246199 -0.228368 -0.237453 0.263084 0.260768 0.252359 0.253027 0.246570 0.227675 0.226726 0.233647 0.251646 0.223674 0.229107 0.229003 0.228033 0.239640 0.273809 0.230606 0.227560 0.228589 0.230180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.246936 -0.273810 -0.059517 -0.102248 0.445009 0.425170 0.281792 -0.219657 0.067323 -0.148843 -0.117450 0.343137 -0.110343 -0.158839 -0.012769 0.000831 0.183811 -0.007940 -0.004828 -0.006955 -0.138684 -0.100739 -0.011826 -0.018639 0.000221 -0.007273 0.00000 5.03976568e-01 7.57520710e-01 8.21391300e-02 3.90758516e+02 9.73578219e+00 2.44556854e+02 1.45800080e+01 5.79645401e+00 1.88235031e+02 -4.9762 -0.0004 -0.0002 0.0003 3.3497 5.9540 21.7895 35.5359 42.7471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6800 35.5071 42.7392 44.3315 58.9686 68.0738 79.9345 121.9736 127.6074 133.5163 148.4112 178.5262 192.0628 224.4469 232.2708 254.4584 274.0949 288.6509 314.4441 346.6146 363.5608 401.5894 405.2405 410.6989 426.0032 431.7765 476.2875 497.7990 516.1646 579.5482 603.5660 613.3886 614.6175 616.2765 620.6513 637.4207 656.3240 670.1419 687.5664 700.2204 702.0446 708.8432 751.0039 765.9279 778.1305 786.2981 827.0261 850.4755 855.3435 861.6080 875.1260 888.9145 900.7051 929.5350 933.7510 937.7234 975.5107 982.2579 984.2593 986.2347 989.3868 990.5212 991.5963 994.0837 995.6714 1001.0292 1001.3363 1025.9101 1028.3110 1034.1327 1067.8410 1072.6758 1084.5151 1089.0071 1091.8620 1119.4167 1152.6373 1172.5584 1173.4027 1173.5371 1186.7638 1191.7121 1193.8855 1225.6810 1247.0970 1307.6622 1314.7786 1316.8996 1331.7230 1360.5891 1378.8112 1380.1658 1382.3486 1422.8866 1426.1663 1435.6845 1436.2298 1455.9673 1474.0751 1479.2014 1479.8894 1482.5637 1490.1318 1579.1834 1585.9438 1593.4620 1609.5676 1611.6026 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