Gaussian 09 GINC-KIMIK2070 CBGUSER 000274931 EM64L-G09RevD.01 9-Mar-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 328.2362999999998 0 1 AuxInfo=1/0/N:17,18,14,15,23,16,12,25,22,10,24,26,19,13,7,9,6,8,21,20,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:40OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s5s10;s7;s9;s12s13;s14;s15s17;;s1;s2s20;s19s20;s19;s5s19;s21s23;s1s2;s10;s4;s12;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8322.inp" -scrdir="/scratch/" chk=000274931.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 000274931 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 22 23 23 24 25 26 26 20 26 21 26 11 8 11 28 13 24 7 8 10 9 14 12 11 15 13 27 16 29 16 17 30 18 31 32 18 33 34 22 23 24 21 22 25 35 25 36 37 38 39 40 1.39 1.4645 1.3859 1.4681 1.2182 1.4094 1.4234 1.0237 1.4273 1.2966 1.4646 1.4169 1.4093 1.4108 1.4124 1.4186 1.4754 1.4096 1.3965 1.0919 1.3815 1.0894 1.42 1.3898 1.09 1.3887 1.095 1.0928 1.4058 1.0909 1.0887 1.4219 1.4002 1.481 1.4278 1.3746 1.3777 1.0914 1.4122 1.0906 1.1041 1.0862 1.098 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 8 8 11 13 7 7 8 6 6 9 4 4 6 7 7 11 6 6 13 3 3 4 8 8 16 5 5 10 7 7 17 9 9 18 12 12 13 14 14 18 15 15 17 22 22 23 1 1 21 2 2 20 19 19 20 19 19 25 5 5 19 21 21 23 1 1 1 2 2 39 1 2 4 4 4 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 26 26 26 26 26 26 26 26 11 28 28 24 8 10 10 9 14 14 6 12 12 11 15 15 13 27 27 4 9 9 16 29 29 10 16 16 17 30 30 18 31 31 13 32 32 18 33 33 17 34 34 23 24 24 21 22 22 20 25 25 20 35 35 25 36 36 19 37 37 23 38 38 2 39 40 39 40 40 106.0438 106.0323 123.4315 119.0831 117.485 121.9394 119.4783 122.1894 118.3323 119.4396 122.0974 118.4631 119.9507 119.3014 120.7478 121.4835 120.5551 117.9612 120.8665 119.0545 120.0699 117.1027 126.6854 116.2119 119.9438 119.9528 120.1023 123.722 115.9779 120.1435 120.5783 119.6015 119.8197 120.1352 118.8033 121.0615 119.9533 120.8942 119.1524 120.6044 119.9274 119.4682 119.6637 120.3931 119.9431 121.3735 120.235 118.3913 109.8439 127.874 122.2821 110.0032 128.0262 121.9706 116.1178 121.1141 122.7675 122.1248 120.0065 117.8684 119.83 125.5434 114.6227 116.131 122.2306 121.6384 108.0766 107.9715 107.9703 107.7917 107.7826 116.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 20 20 20 26 26 21 21 21 11 11 28 28 8 8 28 28 24 24 13 13 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 4 4 6 6 7 7 15 15 7 7 11 11 6 6 27 27 8 8 29 29 5 5 10 10 7 7 30 30 9 9 31 31 14 14 33 33 23 23 24 24 22 22 24 24 22 22 23 23 1 1 22 22 1 1 21 21 2 2 20 20 19 19 36 36 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 20 20 26 26 26 21 21 26 26 26 8 8 8 8 11 11 11 11 13 13 24 24 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 21 22 2 39 40 20 25 1 39 40 6 12 6 12 3 9 3 9 10 16 19 37 9 14 9 14 4 12 4 12 13 27 13 27 11 15 11 15 17 30 17 30 16 29 16 29 3 4 3 4 18 31 18 31 5 16 5 16 13 32 13 32 12 32 12 32 18 33 18 33 17 34 17 34 15 34 15 34 20 35 20 35 25 36 25 36 5 37 5 37 2 25 2 25 19 35 19 35 23 38 23 38 21 38 21 38 -0.0728 179.943 0.1332 -116.2124 116.4673 0.1003 -179.9277 -0.1439 116.3185 -116.6 -0.2037 179.7291 -179.9583 -0.0254 179.781 -0.2436 -0.4608 179.5146 -43.3789 141.1754 179.2413 -1.5253 -0.7695 179.2224 179.1753 -0.8329 0.7125 -179.2194 -179.2345 0.8337 179.5387 0.6389 -0.5159 -179.4157 0.3203 -179.8556 -179.6718 0.1523 179.8933 -0.3352 -0.1147 179.6567 179.9307 -0.4514 -0.137 179.4809 -179.8514 0.1758 0.3201 -179.6527 -0.0592 179.9747 179.771 -0.1951 -175.7518 -0.4865 3.1369 178.4021 -0.8807 179.1346 179.502 -0.4827 176.8191 -3.196 1.199 -178.816 -0.0162 179.9341 -179.7871 0.1632 -0.0739 -179.9916 179.8914 -0.0262 0.112 -179.9699 -179.8385 0.0795 0.065 -179.6695 -179.8024 0.4631 0.0172 179.7991 179.8869 -0.3311 -10.2927 170.3934 169.836 -9.4778 -0.0181 -179.992 179.9673 -0.0067 179.912 -0.3582 -0.0705 179.6592 -179.8811 0.1493 0.0879 -179.8817 -0.0929 179.8769 -179.8793 0.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 12971 LenP2D= 40782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.69D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00940 0.01000 0.01031 0.01226 0.01327 0.01478 0.01561 0.01629 0.01664 0.01702 0.01735 0.01797 0.01806 0.01825 0.01904 0.01945 0.01959 0.02006 0.02016 0.02033 0.02035 0.02037 0.02049 0.02068 0.02090 0.02090 0.02117 0.02130 0.02145 0.02152 0.02169 0.02192 0.02234 0.02704 0.04181 0.07356 0.09848 0.11472 0.11807 0.14692 0.15593 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16047 0.16059 0.19362 0.22002 0.22051 0.22481 0.22531 0.22691 0.23307 0.23540 0.23740 0.24295 0.24612 0.24682 0.24815 0.24893 0.24999 0.25016 0.25070 0.25520 0.28371 0.31929 0.33261 0.33904 0.33911 0.34242 0.34276 0.34487 0.34530 0.34644 0.34711 0.34724 0.34766 0.34874 0.34899 0.34990 0.35211 0.35378 0.36043 0.37567 0.38475 0.38917 0.39975 0.40515 0.40829 0.41317 0.42078 0.42462 0.42831 0.43289 0.43352 0.43760 0.44351 0.44395 0.45004 0.45196 0.45668 0.46355 0.47414 0.47570 0.48133 0.48653 0.51209 0.68403 0.89237 RFO step: Lambda=-4.88283965D-07. 1 2 3 0.00277646 0.00000311 0.00000000 0.00000129 0.00000014 0.00000014 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 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 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 2.67882 2.80541 2.66548 2.81902 2.40170 2.65000 2.65211 1.93640 2.67894 2.48099 2.78681 2.70498 2.68039 2.70773 2.69332 2.68491 2.80665 2.68040 2.67943 2.06857 2.64394 2.07189 2.69660 2.65532 2.06772 2.65296 2.06904 2.06729 2.68363 2.07053 2.06908 2.70873 2.68937 2.77436 2.67809 2.62393 2.64085 2.06399 2.68010 2.07144 2.10003 2.06431 2.08494 2.08476 1.84793 1.84438 2.19998 2.07737 2.00583 2.12381 2.06627 2.15768 2.05923 2.08593 2.14282 2.05443 2.08732 2.09165 2.10411 2.12192 2.10897 2.05229 2.12755 2.08583 2.06914 2.10012 2.17824 2.00483 2.09918 2.08695 2.09700 2.16435 2.04527 2.07229 2.11389 2.09646 2.07283 2.10163 2.05288 2.12868 2.10326 2.11610 2.06379 2.10409 2.08751 2.09159 2.08336 2.10194 2.09789 2.10220 2.10123 2.07976 1.92206 2.22677 2.13436 1.93141 2.22362 2.12815 2.04012 2.08922 2.15384 2.12672 2.07857 2.07789 2.13272 2.13120 2.01901 2.03483 2.11884 2.12952 1.87899 1.90595 1.90597 1.89842 1.89844 1.97375 -0.00195 3.13980 0.00410 -2.05427 2.06250 0.00361 -3.13805 -0.00472 2.05851 -2.06797 0.00425 3.13035 -3.13933 -0.01323 3.13366 -0.01015 -0.00601 3.13336 -0.59698 2.59993 3.07100 -0.09633 -0.01594 3.12942 3.12883 -0.00899 0.00924 -3.11675 -3.13535 0.02184 3.13220 0.03031 -0.00622 -3.10811 0.01003 -3.13490 -3.13514 0.00311 3.13623 -0.00821 -0.00166 3.13708 -3.13160 -0.00073 -0.00565 3.12522 -3.14130 0.00262 0.00353 -3.13574 -0.00177 3.14075 3.13661 -0.00405 -3.11055 -0.02507 -0.00829 3.07719 -0.02669 3.12398 3.12569 -0.00682 3.13095 -0.01946 0.04164 -3.10876 -0.00116 3.14002 -3.13994 0.00123 -0.00110 -3.14137 3.13952 -0.00074 0.00256 -3.14035 -3.13861 0.00166 -0.00056 -3.14159 3.14056 -0.00048 -0.00069 3.13923 3.14137 -0.00189 -0.02283 -3.14024 3.11829 0.00089 -0.00109 3.14057 3.14036 -0.00118 -3.14030 0.00071 0.00147 -3.14070 3.14155 0.00071 -0.00011 -3.14095 0.00101 -3.14134 -3.13891 0.00193 0.00000 0.00000 -0.00003 0.00010 -0.00014 -0.00008 0.00007 0.00001 0.00011 -0.00004 0.00006 -0.00002 0.00008 0.00002 0.00004 0.00004 0.00005 0.00006 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00004 0.00004 0.00005 0.00002 0.00003 0.00000 0.00008 0.00002 0.00003 0.00002 0.00001 0.00001 0.00008 0.00005 0.00005 -0.00002 -0.00003 0.00016 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00005 0.00001 0.00006 0.00001 -0.00006 0.00002 -0.00004 0.00001 0.00004 0.00006 -0.00009 0.00000 0.00001 0.00000 0.00010 -0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00007 0.00002 0.00000 -0.00002 -0.00009 0.00005 0.00004 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 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-0.00024 0.00016 0.00022 0.00017 0.00024 0.00028 0.00026 0.00004 0.00002 -0.00046 0.00026 -0.00065 0.00007 0.00012 0.00003 0.00031 0.00022 0.00030 -0.00057 0.00052 -0.00035 -0.00013 0.00011 -0.00011 0.00013 -0.00037 -0.00061 0.00038 0.00015 0.00002 0.00001 -0.00004 -0.00005 0.00008 0.00005 0.00017 0.00014 -0.00015 -0.00012 -0.00014 -0.00011 -0.00006 0.00017 -0.00009 0.00015 -0.00008 0.00003 -0.00006 0.00005 -0.00250 -0.00026 -0.00252 -0.00028 0.00004 0.00005 -0.00004 -0.00002 0.00003 -0.00022 0.00011 -0.00014 -0.00010 -0.00005 -0.00012 -0.00007 0.00017 0.00012 0.00006 0.00001 -0.00004 -0.00015 -0.00019 0.00024 -0.00023 -0.00008 0.00025 -0.00001 0.00016 -0.00011 0.00016 -0.00005 0.00009 0.00002 0.00006 0.00004 0.00009 0.00011 0.00002 -0.00001 0.00003 0.00003 0.00010 0.00008 -0.00002 0.00004 -0.00001 0.00002 0.00005 0.00003 0.00004 -0.00002 -0.00008 0.00017 0.00020 0.00001 0.00005 0.00000 0.00013 0.00004 0.00003 0.00004 0.00000 -0.00002 0.00028 0.00014 0.00006 -0.00004 -0.00002 0.00086 -0.00002 0.00005 -0.00003 -0.00010 0.00008 0.00002 0.00009 -0.00012 0.00004 0.00020 -0.00002 -0.00017 0.00010 -0.00029 0.00019 0.00002 0.00020 -0.00022 -0.00008 0.00009 -0.00002 0.00072 -0.00057 -0.00018 -0.00001 0.00005 -0.00003 0.00002 0.00012 -0.00014 0.00014 0.00008 -0.00022 0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00016 0.00010 0.00007 -0.00001 0.00016 -0.00015 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00002 -0.00007 0.00053 -0.00053 0.00006 -0.00003 -0.00003 -0.00024 0.00022 0.00019 -0.00004 -0.00010 -0.00003 -0.00018 -0.00005 0.00024 0.00031 0.00008 0.00011 0.00003 -0.00021 -0.00011 -0.00024 -0.00013 -0.00032 0.00015 -0.00004 0.00076 -0.00002 0.00049 -0.00028 0.00053 0.00132 0.00109 -0.00226 0.00026 0.00026 0.00069 0.00070 0.00001 0.00020 -0.00040 -0.00021 -0.00005 -0.00036 0.00038 0.00008 -0.00041 -0.00022 -0.00042 -0.00023 0.00015 0.00020 0.00016 0.00021 0.00029 0.00026 0.00010 0.00007 -0.00052 0.00029 -0.00071 0.00011 0.00012 0.00003 0.00030 0.00021 0.00038 -0.00043 0.00067 -0.00014 -0.00015 0.00007 -0.00012 0.00009 -0.00040 -0.00061 0.00031 0.00010 0.00002 0.00002 -0.00003 -0.00003 0.00007 0.00004 0.00017 0.00014 -0.00014 -0.00011 -0.00013 -0.00010 -0.00004 0.00020 -0.00009 0.00016 -0.00006 0.00004 -0.00001 0.00009 -0.00346 -0.00032 -0.00351 -0.00037 0.00004 0.00011 -0.00007 0.00000 -0.00006 -0.00032 0.00007 -0.00018 -0.00002 0.00002 -0.00010 -0.00006 0.00013 0.00009 0.00002 -0.00001 2.67878 2.80526 2.66529 2.81926 2.40147 2.64992 2.65236 1.93639 2.67911 2.48088 2.78697 2.70493 2.68048 2.70774 2.69337 2.68494 2.80674 2.68051 2.67945 2.06856 2.64396 2.07192 2.69670 2.65540 2.06770 2.65300 2.06903 2.06731 2.68368 2.07056 2.06912 2.70871 2.68929 2.77454 2.67828 2.62394 2.64091 2.06399 2.68023 2.07148 2.10005 2.06435 2.08494 2.08474 1.84820 1.84452 2.20004 2.07733 2.00582 2.12467 2.06625 2.15772 2.05921 2.08583 2.14290 2.05445 2.08741 2.09152 2.10415 2.12212 2.10894 2.05212 2.12765 2.08555 2.06933 2.10013 2.17844 2.00461 2.09911 2.08704 2.09699 2.16506 2.04470 2.07210 2.11388 2.09651 2.07279 2.10165 2.05300 2.12854 2.10340 2.11618 2.06357 2.10409 2.08756 2.09153 2.08335 2.10193 2.09790 2.10224 2.10121 2.07974 1.92189 2.22687 2.13442 1.93140 2.22378 2.12800 2.04011 2.08928 2.15380 2.12671 2.07861 2.07787 2.13264 2.13172 2.01849 2.03489 2.11880 2.12949 1.87875 1.90617 1.90616 1.89837 1.89834 1.97372 -0.00213 3.13975 0.00433 -2.05396 2.06258 0.00371 -3.13802 -0.00493 2.05839 -2.06822 0.00412 3.13004 -3.13918 -0.01327 3.13442 -0.01016 -0.00552 3.13308 -0.59644 2.60125 3.07210 -0.09859 -0.01569 3.12968 3.12953 -0.00829 0.00925 -3.11655 -3.13575 0.02163 3.13215 0.02995 -0.00583 -3.10804 0.00962 -3.13513 -3.13556 0.00288 3.13638 -0.00801 -0.00150 3.13729 -3.13131 -0.00047 -0.00555 3.12529 3.14136 0.00291 0.00282 -3.13563 -0.00165 3.14078 3.13691 -0.00385 -3.11017 -0.02550 -0.00762 3.07706 -0.02684 3.12405 3.12557 -0.00673 3.13054 -0.02007 0.04195 -3.10866 -0.00113 3.14003 -3.13996 0.00120 -0.00103 -3.14133 3.13969 -0.00061 0.00243 -3.14046 -3.13874 0.00156 -0.00060 -3.14139 3.14047 -0.00032 -0.00075 3.13927 3.14136 -0.00180 -0.02629 -3.14056 3.11478 0.00052 -0.00104 3.14068 3.14029 -0.00118 -3.14036 0.00040 0.00154 -3.14088 3.14153 0.00073 -0.00021 -3.14101 0.00114 -3.14125 -3.13888 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000033 0.008940 0.002776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.158330e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 14 14 15 15 16 17 17 18 19 19 19 20 20 21 22 23 23 24 25 26 26 20 26 21 26 11 8 11 28 13 24 7 8 10 9 14 12 11 15 13 27 16 29 16 17 30 18 31 32 18 33 34 22 23 24 21 22 25 35 25 36 37 38 39 40 1.4176 1.4846 1.4105 1.4918 1.2709 1.4023 1.4034 1.0247 1.4176 1.3129 1.4747 1.4314 1.4184 1.4329 1.4252 1.4208 1.4852 1.4184 1.4179 1.0946 1.3991 1.0964 1.427 1.4051 1.0942 1.4039 1.0949 1.094 1.4201 1.0957 1.0949 1.4334 1.4232 1.4681 1.4172 1.3885 1.3975 1.0922 1.4182 1.0962 1.1113 1.0924 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 20 21 8 8 11 13 7 7 8 6 6 9 4 4 6 7 7 11 6 6 13 3 3 4 8 8 16 5 5 10 7 7 17 9 9 18 12 12 13 14 14 18 15 15 17 22 22 23 1 1 21 2 2 20 19 19 20 19 19 25 5 5 19 21 21 23 1 1 1 2 2 39 1 2 4 4 4 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 26 26 26 26 26 26 26 26 11 28 28 24 8 10 10 9 14 14 6 12 12 11 15 15 13 27 27 4 9 9 16 29 29 10 16 16 17 30 30 18 31 31 13 32 32 18 33 33 17 34 34 23 24 24 21 22 22 20 25 25 20 35 35 25 36 36 19 37 37 23 38 38 2 39 40 39 40 40 105.8785 105.675 126.0494 119.0246 114.9258 121.6854 118.3886 123.6257 117.9854 119.5151 122.7747 117.7099 119.5946 119.8427 120.5567 121.5772 120.8348 117.5877 121.8995 119.5095 118.553 120.3279 124.8038 114.8682 120.2744 119.5733 120.1494 124.0079 117.1851 118.7332 121.1172 120.1184 118.7642 120.4146 117.6211 121.9642 120.5079 121.2435 118.2467 120.5553 119.6052 119.8394 119.3678 120.4321 120.2 120.4471 120.3914 119.1615 110.1256 127.5848 122.2896 110.6619 127.4043 121.9338 116.8903 119.7035 123.4062 121.8522 119.0934 119.0543 122.1956 122.1085 115.6808 116.587 121.4004 122.0126 107.6582 109.2032 109.2041 108.7713 108.7727 113.0874 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 20 20 20 26 26 21 21 21 11 11 28 28 8 8 28 28 24 24 13 13 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 6 6 9 9 4 4 6 6 7 7 15 15 7 7 11 11 6 6 27 27 8 8 29 29 5 5 10 10 7 7 30 30 9 9 31 31 14 14 33 33 23 23 24 24 22 22 24 24 22 22 23 23 1 1 22 22 1 1 21 21 2 2 20 20 19 19 36 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 20 20 26 26 26 21 21 26 26 26 8 8 8 8 11 11 11 11 13 13 24 24 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 21 22 2 39 40 20 25 1 39 40 6 12 6 12 3 9 3 9 10 16 19 37 9 14 9 14 4 12 4 12 13 27 13 27 11 15 11 15 17 30 17 30 16 29 16 29 3 4 3 4 18 31 18 31 5 16 5 16 13 32 13 32 12 32 12 32 18 33 18 33 17 34 17 34 15 34 15 34 20 35 20 35 25 36 25 36 5 37 5 37 2 25 2 25 19 35 19 35 23 38 23 38 21 38 21 -0.1117 179.8974 0.2348 -117.7007 118.1724 0.2066 -179.7971 -0.2703 117.9438 -118.4862 0.2435 179.3561 -179.8705 -0.758 179.5455 -0.5814 -0.3445 179.5285 -34.2043 148.9649 175.9555 -5.5192 -0.9134 179.3025 179.269 -0.5151 0.5296 -178.5765 -179.6424 1.2515 179.462 1.7365 -0.3563 -178.0818 0.5748 -179.6166 -179.6302 0.1783 179.6928 -0.4705 -0.095 179.7417 -179.4275 -0.0418 -0.3236 179.0621 180.0166 0.15 0.202 -179.6646 -0.1012 179.9518 179.7148 -0.2322 -178.2214 -1.4364 -0.4749 176.3101 -1.529 178.9911 179.0889 -0.3909 179.39 -1.1148 2.3859 -178.1189 -0.0662 179.9096 -179.9051 0.0707 -0.0633 -179.9871 179.8813 -0.0425 0.147 -179.929 -179.8288 0.0952 -0.0318 -180.0 179.9408 -0.0273 -0.0398 179.8644 179.9873 -0.1085 -1.3082 -179.9222 178.6647 0.0507 -0.0623 179.9412 179.9292 -0.0673 -179.9259 0.0409 0.0842 -179.949 179.9977 0.0409 -0.0064 -179.9632 0.0581 -179.9854 -179.8462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 328.2362999999998 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7.827593 5.657725 0.000000 9.053250 9.971990 4.206387 2.449100 3.797818 0.000000 10.176610 10.904271 3.727479 2.826215 5.053301 1.474715 0.000000 9.509483 10.669075 3.635340 1.402320 4.255780 1.431412 2.496197 0.000000 11.501084 12.305551 2.444560 2.434877 6.297462 2.511954 1.432867 2.861281 0.000000 7.693348 8.555081 5.620974 3.727180 2.503715 1.418401 2.550159 2.442590 3.833080 0.000000 11.875938 12.895907 1.270924 1.403438 6.601238 2.937201 2.547103 2.500498 1.485216 4.353524 0.000000 8.741189 10.106931 4.760026 2.442964 3.720079 2.476986 3.808420 1.420792 4.281438 2.819590 3.770742 0.000000 6.719429 7.835972 6.415508 4.242291 1.417635 2.479473 3.849570 2.839997 4.990304 1.417893 5.197892 2.453743 0.000000 10.166682 10.626532 4.889878 4.250302 5.388176 2.545916 1.425241 3.821773 2.446146 3.031781 3.826504 5.019728 4.449322 0.000000 12.635262 13.298540 2.875435 3.724035 7.528583 3.819365 2.479604 4.279331 1.418405 5.027391 2.483733 5.699037 6.285055 2.822965 0.000000 7.352250 8.735990 6.034389 3.722047 2.427835 2.853971 4.327462 2.445500 5.153429 2.447861 4.943545 1.399111 1.426979 5.267666 6.550685 0.000000 11.426375 11.757059 5.109611 5.086911 6.776282 3.829956 2.464878 4.960084 2.818441 4.436307 4.302694 6.259194 5.853487 1.405134 2.437845 6.628128 0.000000 12.609161 13.056621 4.279022 4.883839 7.740689 4.337900 2.863632 5.153112 2.449276 5.276756 3.784315 6.553255 6.653275 2.453567 1.403886 7.187903 1.420116 0.000000 3.766550 4.191340 9.987581 7.931716 2.435785 5.815481 6.804273 6.539999 8.178620 4.406068 8.730437 6.120993 3.748714 6.701893 9.239507 4.829527 7.955172 9.149634 0.000000 1.417571 2.325643 12.081288 9.930472 4.279007 7.958112 9.022411 8.529557 10.379222 6.563326 10.839744 7.883091 5.694329 8.945353 11.475165 6.500279 10.189533 11.397918 2.404785 0.000000 2.323875 1.410511 12.772408 10.706484 5.104607 8.587413 9.516869 9.308981 10.916014 7.170913 11.512508 8.798458 6.487013 9.261722 11.915388 7.446811 10.415614 11.697799 2.795037 1.417182 0.000000 2.517659 3.643577 10.705456 8.543837 2.895654 6.607035 7.722815 7.143382 9.054760 5.227812 9.469318 6.503625 4.310375 7.747983 10.191073 5.127415 9.041941 10.193200 1.433398 1.388523 2.457392 0.000000 4.184541 3.748669 10.823388 8.893645 3.704793 6.660061 7.457050 7.537550 8.859743 5.277436 9.562820 7.270434 4.877027 7.127799 9.790692 6.051260 8.251736 9.530005 1.423153 2.782600 2.395509 2.479405 0.000000 5.027572 5.659103 8.530229 6.490084 1.312885 4.372766 5.405992 5.107687 6.754694 2.978122 7.275342 4.789952 2.385070 5.434499 7.857467 3.592021 6.748397 7.862651 1.468130 3.759936 4.262664 2.517797 2.493384 0.000000 3.650570 2.517379 12.226775 10.274176 4.914967 8.049267 8.843474 8.905157 10.254518 6.653527 10.963840 8.566751 6.182626 8.463551 11.166003 7.292573 9.543511 10.855033 2.483367 2.460988 1.397480 2.898136 1.418247 3.810310 0.000000 1.484560 1.491759 14.371270 12.205725 6.570911 10.258507 11.305816 10.808518 12.669963 8.865238 13.133756 10.100837 7.983669 11.168858 13.745359 8.708569 12.368942 13.615767 4.664468 2.316243 2.313414 3.677558 4.652560 6.065540 3.684110 0.000000 7.511908 8.121947 6.286526 4.619316 2.742344 2.177078 2.788054 3.438802 4.207131 1.094642 5.020874 3.913538 2.166187 2.712668 5.190800 3.434098 4.066795 5.143164 4.072565 6.301180 6.739120 5.059088 4.730534 2.764093 6.095229 8.568117 0.000000 11.336515 12.637392 2.482723 1.024700 6.203585 3.372813 3.850783 2.100213 3.351793 4.539617 2.057137 2.628157 4.819796 5.274494 4.530231 4.020599 6.078883 5.777543 8.551356 10.445813 11.297270 9.058541 9.582256 7.137294 10.941928 12.687985 5.504097 0.000000 9.354210 10.854637 4.837725 2.672678 4.594997 3.466003 4.676455 2.181364 4.897068 3.915960 4.076031 1.096397 3.448559 5.972720 6.284644 2.168064 7.140809 7.282282 6.988937 8.598953 9.587156 7.244626 8.182388 5.723342 9.439192 10.749568 5.009833 2.415862 0.000000 9.281372 9.626075 5.865475 4.918171 4.779471 2.788114 2.189436 4.203792 3.446565 2.720293 4.728009 5.191543 4.083435 1.094191 3.916877 5.143365 2.156700 3.435575 5.807412 8.034038 8.276384 6.898566 6.146935 4.640410 7.450927 10.219737 2.038933 5.932546 6.230589 0.000000 13.611385 14.337820 2.503634 4.025414 8.444882 4.667969 3.452529 4.868640 2.156540 5.963010 2.636670 6.256386 7.146770 3.917206 1.094889 7.254034 3.446137 2.190235 10.248505 12.473511 12.950939 11.168511 10.834494 8.844091 12.218886 14.753044 6.218095 4.645439 6.688743 5.011295 0.000000 6.876556 8.445116 6.936391 4.617045 2.609473 3.947556 5.421133 3.445688 6.221477 3.430340 5.912611 2.177617 2.170398 6.336458 7.626227 1.093964 7.707362 8.281423 4.834691 6.176213 7.237346 4.865726 6.138967 3.829444 7.259263 8.272289 4.323331 4.743698 2.517237 6.148993 8.299724 0.000000 11.580274 11.717816 6.183114 6.157266 7.252392 4.710571 3.452452 5.937669 3.914114 5.087515 5.398302 7.179517 6.492821 2.167044 3.430500 7.412252 1.095679 2.183042 8.131444 10.321223 10.418968 9.267840 8.263495 7.053676 9.478200 12.420213 4.511044 7.157621 8.108971 2.472964 4.357519 8.467465 0.000000 13.580362 13.942894 4.938637 5.855826 8.795704 5.432802 3.958520 6.219323 3.443978 6.349825 4.657267 7.627304 7.735812 3.443839 2.174140 8.282399 2.186285 1.094908 10.113626 12.357402 12.599821 11.184271 10.417706 8.863763 11.713555 14.547173 6.155889 6.697798 8.325757 4.333956 2.538145 9.375837 2.516058 0.000000 2.862323 4.514074 10.262585 8.043674 2.581728 6.302922 7.524918 6.663971 8.784980 5.004872 9.059447 5.888418 3.916102 7.722528 9.993462 4.506811 9.064348 10.124714 2.190684 2.188810 3.463643 1.092216 3.464164 2.735846 3.990129 4.247212 5.034520 8.475478 6.540362 6.973298 10.922028 4.115662 9.398198 11.150469 0.000000 5.279931 4.669829 10.470058 8.677162 4.001804 6.392978 7.030620 7.380605 8.420701 5.088669 9.222844 7.289814 4.942226 6.582519 9.255785 6.195907 7.618399 8.910278 2.178070 3.878608 3.392768 3.465206 1.096160 2.691124 2.173238 5.690706 4.430930 9.426277 8.252108 5.596234 10.306184 6.442058 7.568653 9.751562 4.358632 0.000000 5.941636 6.239262 8.194394 6.318213 2.123582 4.084920 4.911200 5.007211 6.277052 2.772626 6.941734 4.954240 2.663386 4.782640 7.276078 3.964601 6.027815 7.178166 2.191898 4.596328 4.830006 3.487604 2.654165 1.111286 4.071515 6.844310 2.336722 7.054998 5.952626 3.956944 8.286454 4.417446 6.276693 8.141522 3.831566 2.376366 0.000000 4.499481 2.829681 12.933925 11.063903 5.876818 8.791953 9.475211 9.721210 10.885639 7.426903 11.675986 9.466722 7.078254 8.976602 11.712027 8.233629 9.959970 11.301584 3.480264 3.454940 2.176468 3.990450 2.201657 4.694078 1.092387 4.224908 6.783035 11.768755 10.363955 7.940583 12.776159 8.251379 9.794426 12.101441 5.082495 2.529868 4.764519 0.000000 2.121010 2.121762 15.007407 12.797735 7.183962 10.940854 12.047732 11.405512 13.390987 9.561819 13.784245 10.609975 8.593085 11.977931 14.507599 9.211042 13.207556 14.431220 5.344069 3.043355 3.037859 4.341844 5.330527 6.719827 4.344011 1.103303 9.335447 13.225357 11.190420 11.051405 15.498489 8.680923 13.294381 15.382145 4.838273 6.347590 7.502610 4.808177 0.000000 2.120949 2.121708 14.901948 12.769987 7.196015 10.793772 11.792335 11.381971 13.161171 9.408374 13.663948 10.713837 8.586126 11.600210 14.200258 9.339034 12.760970 14.024767 5.349778 3.046684 3.041692 4.345898 5.336896 6.725998 4.349386 1.103207 9.063603 13.270689 11.375834 10.635904 15.215420 8.932135 12.767305 14.931273 4.841392 6.355161 7.509760 4.813486 1.840907 0.000000 0.5685842 0.0679732 0.0617451 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 12915 LenP2D= 40575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.82D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1141.99635924987 -1141.94978604288 0.046573206999 -1142.20629707356 -0.256511030682 -1142.29407997533 -0.087782901774 -1142.33766753400 -0.043587558671 -1142.34229576128 -0.004628227274 -1142.34296267035 -0.000666909069 -1142.34303976054 -0.000077090192 -1142.34306068984 -0.000020929301 -1142.34308150637 -0.000020816535 -1142.34309336310 -0.000011856724 -1142.34309004415 0.000003318948 -1142.34309387181 -0.000003827660 -1142.34309399449 -0.000000122679 -1142.34309399645 -0.000000001960 -1142.34309399654 -0.000000000094 -1142.34309399662 -0.000000000072 -1142.34309400 17 1.137861813759e+03 -6.625190167743e+03 2.363606298566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73651242e+00 -6.59910287e-01 -4.15241839e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000588710 0.006766848 0.013470607 -0.012766524 -0.006335275 -0.007588650 0.074730752 0.014263190 0.003010783 -0.015372984 -0.018919211 -0.003126283 0.014594175 0.009364874 0.003455789 0.001504239 -0.004269483 -0.001413750 -0.008906672 0.004890860 0.001121956 0.010544682 0.012026998 0.001762206 0.005793066 0.004010543 0.000771117 0.001731093 -0.004721965 -0.002219888 -0.058847799 0.005742185 0.000835810 0.009706942 0.000963523 -0.000603283 -0.020399006 0.002293547 0.003800738 -0.007376605 -0.000134745 -0.000063672 0.010583301 0.006405264 0.001215672 -0.008608317 0.001624477 0.001627029 -0.003138746 -0.011083720 -0.002093317 0.006653425 -0.007630815 -0.001429100 0.019924995 0.001941661 0.001608308 -0.000436034 -0.006741155 -0.013533542 0.008715563 0.007322983 0.010793482 0.003311216 0.004258021 0.005312591 -0.002793579 -0.007147061 -0.009947653 -0.020963315 -0.006847795 -0.001049310 0.002594601 -0.003372718 -0.008068754 -0.006327803 0.000937648 0.004060135 -0.003198333 0.000062120 0.000809414 0.003350712 -0.001839732 -0.000368319 0.002355227 0.004064738 0.000680814 -0.001217217 -0.002658014 -0.000476737 -0.000535999 0.001606519 0.000305904 -0.001650787 -0.000969986 0.000308425 -0.001285414 -0.003015929 -0.000546717 0.003122219 -0.002872744 -0.000515793 0.001854343 -0.000143013 -0.000825610 0.003721843 -0.000661856 -0.002067112 0.005699367 0.001470017 -0.002981542 -0.002577353 -0.001823882 -0.002792538 -0.006584371 -0.000264381 0.003819972 -0.006916194 0.001437464 0.002940819 0.074730752 0.010894042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.35561877442 -1142.35570274089 -0.000083966471 -1142.35570231077 0.000000430120 -1142.35570302984 -0.000000719073 -1142.35570313885 -0.000000109004 -1142.35570316398 -0.000000025135 -1142.35570316460 -0.000000000617 -1142.35570316475 -0.000000000153 -1142.35570316476 -0.000000000008 -1142.35570316476 0.000000000003 -1142.35570316 10 1.136892463648e+03 -6.592303281826e+03 2.347677039997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13241 0.85925 0.95436 0.90875 0.95079 1.24613 1.20933 0.16693 0.42572 0.40929 1.13242 0.85925 0.95501 0.90838 1.04065 1.21939 1.14485 0.27064 0.39535 0.32979 1.13252 0.85919 0.97149 0.86438 1.04886 1.27353 1.05347 0.24246 0.42646 0.38960 1.15916 0.83105 0.82547 0.76244 0.97693 1.00495 1.13889 0.05594 0.22813 0.44907 1.15967 0.83037 0.87559 0.76372 0.98453 0.96172 0.99330 0.07968 0.17930 0.24448 1.17427 0.81377 0.74601 0.47151 0.92295 0.89216 0.81282 -0.14359 -0.18408 0.20182 1.17435 0.81375 0.75160 0.46776 0.91253 0.91405 0.77499 -0.20454 -0.10601 0.19725 1.17434 0.81387 0.75993 0.35955 0.82774 0.94126 0.81537 -0.01598 -0.12042 0.16896 1.17431 0.81380 0.74849 0.49555 0.92185 0.89654 0.80178 -0.21726 0.02623 0.22646 1.17431 0.81391 0.74373 0.59242 0.91464 0.93384 0.78296 0.09580 0.19529 0.25801 1.17449 0.81391 0.78727 0.23298 0.84783 0.89376 0.76013 0.07803 0.25507 0.18142 1.17432 0.81409 0.74579 0.54235 0.92045 0.91339 0.80210 0.09344 0.12537 0.25470 1.17436 0.81399 0.76089 0.38433 0.84764 0.92392 0.81462 0.00493 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0.77815 0.62136 0.81065 0.86076 0.82006 0.06071 0.14450 0.11850 0.51704 0.25055 0.48861 0.18073 0.51392 0.25325 0.51879 0.25694 0.50906 0.21238 0.51210 0.22892 0.51568 0.25385 0.51516 0.24892 0.50479 0.19706 0.51436 0.25227 0.51432 0.26573 0.51057 0.23433 0.51404 0.24437 0.51404 0.24419 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.262957 -0.255735 -0.261954 -0.432038 -0.072348 0.292365 0.304279 0.275386 0.112268 -0.504895 -0.024892 -0.385986 0.198211 -0.375575 -0.351885 -0.369502 -0.241252 -0.239962 0.499369 0.218676 0.174023 -0.495577 -0.378358 -0.396020 -0.336367 -0.203298 0.232408 0.330661 0.232832 0.224278 0.278558 0.258974 0.230471 0.235915 0.298151 0.233364 0.219951 0.255097 0.241595 0.241770 0.00000 -1.90101531e+00 -6.92840617e-01 -4.13038380e-01 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-0.000011338 -0.000019800 -0.000038394 -0.000012676 0.000010301 -0.000038872 0.000000950 -0.000007598 328.2362999999998 AuxInfo=1/0/N:17,18,14,15,23,16,12,25,22,10,24,26,19,13,7,9,6,8,21,20,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:40OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s5s10;s7;s9;s12s13;s14;s15s17;;s1;s2s20;s19s20;s19;s5s19;s21s23;s1s2;s10;s4;s12;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000274931 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:17,18,14,15,23,16,12,25,22,10,24,26,19,13,7,9,6,8,21,20,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:40OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s5s10;s7;s9;s12s13;s14;s15s17;;s1;s2s20;s19s20;s19;s5s19;s21s23;s1s2;s10;s4;s12;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13425.inp" -scrdir="/scratch/" chk=000274931-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 000274931 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000333 0.000065 0.106156 0.027131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052029e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.3779832170 288 680 288 89 89 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 40 40 40 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 0 328.2362999999998 AuxInfo=1/0/N:17,18,14,15,23,16,12,25,22,10,24,26,19,13,7,9,6,8,21,20,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:40OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s5s10;s7;s9;s12s13;s14;s15s17;;s1;s2s20;s19s20;s19;s5s19;s21s23;s1s2;s10;s4;s12;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402669 0.000000 13.095020 14.154498 0.000000 10.896098 12.069611 2.320818 0.000000 5.327198 6.436053 7.827593 5.657725 0.000000 9.053250 9.971990 4.206387 2.449101 3.797817 0.000000 10.176611 10.904272 3.727479 2.826215 5.053301 1.474715 0.000000 9.509484 10.669076 3.635340 1.402320 4.255780 1.431413 2.496198 0.000000 11.501084 12.305551 2.444560 2.434877 6.297462 2.511953 1.432866 2.861280 0.000000 7.693349 8.555081 5.620974 3.727180 2.503715 1.418401 2.550159 2.442590 3.833080 0.000000 11.875939 12.895907 1.270924 1.403438 6.601238 2.937201 2.547104 2.500498 1.485216 4.353524 0.000000 8.741190 10.106931 4.760026 2.442964 3.720078 2.476986 3.808421 1.420792 4.281437 2.819590 3.770742 0.000000 6.719429 7.835972 6.415509 4.242292 1.417634 2.479473 3.849570 2.839998 4.990303 1.417893 5.197892 2.453744 0.000000 10.166684 10.626533 4.889878 4.250303 5.388176 2.545916 1.425242 3.821774 2.446146 3.031781 3.826504 5.019729 4.449322 0.000000 12.635263 13.298540 2.875436 3.724036 7.528583 3.819365 2.479604 4.279332 1.418406 5.027391 2.483734 5.699038 6.285055 2.822965 0.000000 7.352250 8.735990 6.034390 3.722047 2.427835 2.853971 4.327463 2.445500 5.153428 2.447862 4.943545 1.399111 1.426980 5.267667 6.550685 0.000000 11.426376 11.757059 5.109612 5.086912 6.776283 3.829957 2.464878 4.960086 2.818442 4.436308 4.302695 6.259195 5.853487 1.405134 2.437845 6.628129 0.000000 12.609162 13.056621 4.279023 4.883840 7.740689 4.337900 2.863632 5.153112 2.449277 5.276756 3.784316 6.553255 6.653275 2.453567 1.403886 7.187903 1.420116 0.000000 3.766550 4.191340 9.987582 7.931717 2.435785 5.815481 6.804273 6.539999 8.178619 4.406068 8.730437 6.120993 3.748714 6.701894 9.239507 4.829528 7.955172 9.149634 0.000000 1.417571 2.325643 12.081288 9.930472 4.279008 7.958113 9.022412 8.529557 10.379222 6.563327 10.839744 7.883091 5.694329 8.945354 11.475165 6.500279 10.189534 11.397918 2.404785 0.000000 2.323875 1.410511 12.772409 10.706484 5.104608 8.587413 9.516870 9.308981 10.916014 7.170913 11.512508 8.798458 6.487013 9.261722 11.915388 7.446811 10.415614 11.697799 2.795037 1.417181 0.000000 2.517660 3.643578 10.705456 8.543837 2.895655 6.607035 7.722815 7.143382 9.054760 5.227812 9.469318 6.503624 4.310374 7.747984 10.191073 5.127414 9.041941 10.193200 1.433398 1.388523 2.457393 0.000000 4.184541 3.748669 10.823388 8.893645 3.704794 6.660062 7.457051 7.537551 8.859743 5.277437 9.562821 7.270435 4.877027 7.127800 9.790692 6.051260 8.251737 9.530005 1.423154 2.782600 2.395509 2.479405 0.000000 5.027572 5.659103 8.530230 6.490084 1.312885 4.372767 5.405993 5.107687 6.754694 2.978122 7.275343 4.789953 2.385070 5.434499 7.857467 3.592022 6.748398 7.862651 1.468130 3.759935 4.262664 2.517796 2.493384 0.000000 3.650570 2.517379 12.226775 10.274176 4.914967 8.049266 8.843474 8.905157 10.254517 6.653527 10.963840 8.566751 6.182626 8.463551 11.166003 7.292573 9.543511 10.855033 2.483367 2.460988 1.397480 2.898136 1.418246 3.810310 0.000000 1.484560 1.491759 14.371270 12.205725 6.570911 10.258508 11.305817 10.808518 12.669962 8.865238 13.133757 10.100837 7.983669 11.168859 13.745359 8.708570 12.368943 13.615767 4.664468 2.316243 2.313414 3.677559 4.652559 6.065540 3.684110 0.000000 7.511908 8.121947 6.286526 4.619317 2.742343 2.177078 2.788055 3.438803 4.207131 1.094642 5.020875 3.913538 2.166186 2.712669 5.190800 3.434098 4.066796 5.143165 4.072564 6.301180 6.739120 5.059088 4.730534 2.764093 6.095228 8.568116 0.000000 11.336516 12.637393 2.482723 1.024700 6.203585 3.372814 3.850784 2.100213 3.351792 4.539617 2.057137 2.628157 4.819796 5.274495 4.530232 4.020599 6.078884 5.777544 8.551356 10.445814 11.297270 9.058540 9.582257 7.137294 10.941928 12.687985 5.504098 0.000000 9.354211 10.854637 4.837725 2.672678 4.594996 3.466002 4.676455 2.181364 4.897067 3.915959 4.076031 1.096396 3.448559 5.972720 6.284644 2.168063 7.140810 7.282282 6.988937 8.598953 9.587156 7.244625 8.182388 5.723342 9.439191 10.749568 5.009833 2.415862 0.000000 9.281373 9.626076 5.865475 4.918172 4.779471 2.788114 2.189436 4.203792 3.446565 2.720293 4.728009 5.191543 4.083435 1.094191 3.916876 5.143365 2.156700 3.435575 5.807412 8.034039 8.276384 6.898566 6.146935 4.640411 7.450927 10.219737 2.038934 5.932547 6.230588 0.000000 13.611386 14.337821 2.503634 4.025414 8.444881 4.667969 3.452529 4.868640 2.156540 5.963010 2.636670 6.256386 7.146770 3.917206 1.094890 7.254034 3.446138 2.190236 10.248505 12.473511 12.950939 11.168511 10.834495 8.844091 12.218886 14.753044 6.218095 4.645439 6.688742 5.011295 0.000000 6.876556 8.445116 6.936392 4.617046 2.609472 3.947557 5.421133 3.445688 6.221477 3.430340 5.912612 2.177617 2.170399 6.336459 7.626228 1.093964 7.707363 8.281424 4.834691 6.176212 7.237345 4.865725 6.138968 3.829444 7.259263 8.272289 4.323330 4.743699 2.517237 6.148993 8.299724 0.000000 11.580275 11.717816 6.183115 6.157267 7.252393 4.710571 3.452452 5.937670 3.914115 5.087516 5.398303 7.179517 6.492821 2.167044 3.430500 7.412252 1.095678 2.183042 8.131444 10.321224 10.418968 9.267840 8.263496 7.053676 9.478200 12.420213 4.511045 7.157621 8.108971 2.472964 4.357519 8.467466 0.000000 13.580363 13.942895 4.938637 5.855827 8.795704 5.432802 3.958519 6.219324 3.443979 6.349825 4.657268 7.627304 7.735812 3.443839 2.174140 8.282399 2.186284 1.094908 10.113626 12.357402 12.599821 11.184271 10.417707 8.863763 11.713554 14.547173 6.155889 6.697798 8.325757 4.333956 2.538146 9.375838 2.516058 0.000000 2.862323 4.514075 10.262585 8.043674 2.581729 6.302922 7.524918 6.663971 8.784980 5.004872 9.059447 5.888418 3.916102 7.722529 9.993462 4.506811 9.064349 10.124715 2.190684 2.188810 3.463643 1.092216 3.464165 2.735846 3.990129 4.247212 5.034519 8.475478 6.540361 6.973298 10.922028 4.115661 9.398199 11.150470 0.000000 5.279931 4.669829 10.470058 8.677162 4.001805 6.392979 7.030621 7.380606 8.420701 5.088670 9.222844 7.289814 4.942227 6.582520 9.255786 6.195908 7.618400 8.910279 2.178070 3.878609 3.392768 3.465206 1.096160 2.691124 2.173238 5.690706 4.430930 9.426277 8.252108 5.596235 10.306184 6.442058 7.568654 9.751563 4.358632 0.000000 5.941637 6.239263 8.194394 6.318213 2.123582 4.084920 4.911200 5.007212 6.277052 2.772626 6.941734 4.954240 2.663386 4.782640 7.276078 3.964601 6.027815 7.178165 2.191898 4.596328 4.830006 3.487604 2.654166 1.111286 4.071515 6.844310 2.336721 7.054998 5.952626 3.956944 8.286454 4.417446 6.276694 8.141522 3.831566 2.376366 0.000000 4.499481 2.829681 12.933926 11.063903 5.876819 8.791953 9.475211 9.721211 10.885639 7.426903 11.675986 9.466723 7.078254 8.976603 11.712027 8.233629 9.959971 11.301585 3.480264 3.454940 2.176468 3.990451 2.201657 4.694078 1.092387 4.224908 6.783035 11.768755 10.363955 7.940583 12.776159 8.251379 9.794426 12.101441 5.082495 2.529868 4.764520 0.000000 2.121009 2.121762 15.007407 12.797735 7.183962 10.940854 12.047732 11.405512 13.390986 9.561820 13.784245 10.609975 8.593084 11.977931 14.507599 9.211042 13.207556 14.431220 5.344069 3.043355 3.037859 4.341844 5.330527 6.719827 4.344011 1.103303 9.335446 13.225356 11.190420 11.051405 15.498489 8.680922 13.294381 15.382145 4.838273 6.347590 7.502610 4.808177 0.000000 2.120949 2.121708 14.901948 12.769987 7.196016 10.793773 11.792336 11.381972 13.161171 9.408374 13.663948 10.713837 8.586127 11.600211 14.200258 9.339035 12.760971 14.024767 5.349779 3.046684 3.041693 4.345899 5.336897 6.725998 4.349387 1.103207 9.063603 13.270689 11.375834 10.635905 15.215420 8.932134 12.767306 14.931273 4.841393 6.355162 7.509760 4.813487 1.840907 0.000000 C21H14N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:17,18,14,15,23,16,12,25,22,10,24,26,19,13,7,9,6,8,21,20,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:40OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s5s10;s7;s9;s12s13;s14;s15s17;;s1;s2s20;s19s20;s19;s5s19;s21s23;s1s2;s10;s4;s12;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5685841 0.0679732 0.0617451 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 12915 LenP2D= 40575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.82D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1142.02292027952 -1141.91534742437 0.107572855148 -1142.21210246700 -0.296755042630 -1142.30286720545 -0.090764738451 -1142.34909754121 -0.046230335759 -1142.35449551748 -0.005397976268 -1142.35557110834 -0.001075590864 -1142.35569323893 -0.000122130590 -1142.35573559262 -0.000042353689 -1142.35569596720 0.000039625419 -1142.35570319165 -0.000007224448 -1142.35569466611 0.000008525544 -1142.35570650883 -0.000011842719 -1142.35570687200 -0.000000363174 -1142.35570687595 -0.000000003946 -1142.35570687612 -0.000000000172 -1142.35570687623 -0.000000000109 -1142.35570687629 -0.000000000058 -1142.35570688 18 1.136892379088e+03 -6.592302880131e+03 2.347676810950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 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= 630000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.07D+03 3.65D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 4.73D+02 3.17D+00. 120 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.82D+00 1.40D-01. 120 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.58D-03 5.90D-03. 105 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 6.18D-07 6.75D-05. 23 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.27D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 5.42D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 611 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 573.679 -6.414 271.496 1.786 7.424 114.639 1066.041 -71.185 608.369 1.559 34.219 194.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5550.100S Fri Mar 9 12:31:13 2018 -18.82662 -18.82171 -18.73511 -14.05204 -14.00642 -10.02931 -10.00738 -9.98665 -9.98304 -9.96942 -9.95314 -9.94743 -9.93883 -9.93549 -9.93094 -9.92931 -9.92787 -9.92658 -9.92276 -9.92239 -9.92207 -9.91995 -9.91994 -9.91846 -9.91752 -9.91521 -1.04232 -0.95923 -0.95239 -0.87858 -0.86369 -0.80266 -0.79782 -0.77786 -0.72632 -0.71900 -0.70298 -0.70035 -0.68261 -0.67222 -0.64173 -0.60586 -0.60397 -0.58866 -0.57957 -0.57156 -0.54213 -0.53214 -0.51337 -0.50893 -0.48686 -0.48248 -0.47323 -0.47234 -0.45849 -0.45259 -0.44308 -0.41684 -0.41036 -0.40911 -0.40552 -0.40301 -0.39598 -0.39115 -0.38773 -0.38250 -0.37423 -0.36834 -0.36050 -0.35383 -0.34709 -0.33773 -0.33651 -0.33113 -0.32937 -0.32563 -0.32215 -0.31475 -0.30966 -0.29482 -0.27143 -0.26368 -0.23815 -0.23350 -0.22428 -0.21780 -0.21012 -0.20115 -0.18435 -0.09783 -0.08171 -0.07305 -0.04849 -0.03569 -0.01583 0.00174 0.01431 0.02167 0.04014 0.05803 0.06214 0.07811 0.08057 0.09072 0.09313 0.09854 0.10294 0.11877 0.12324 0.12839 0.13514 0.13674 0.14085 0.14254 0.14712 0.15844 0.16283 0.16840 0.17981 0.18410 0.19029 0.19214 0.19363 0.20115 0.20428 0.21495 0.22146 0.22311 0.23269 0.23602 0.24036 0.24449 0.24807 0.25207 0.26264 0.26716 0.27263 0.27542 0.27791 0.28203 0.28562 0.28847 0.29520 0.30093 0.30846 0.30978 0.31694 0.32652 0.32852 0.33233 0.33287 0.34256 0.34713 0.35181 0.35877 0.35930 0.36190 0.36425 0.36895 0.36996 0.37467 0.38175 0.38218 0.38610 0.39038 0.39680 0.39898 0.40067 0.40515 0.41074 0.41359 0.41761 0.42537 0.43007 0.43428 0.44581 0.45512 0.45622 0.46286 0.46689 0.48651 0.48918 0.50274 0.51075 0.51191 0.52434 0.53036 0.53367 0.54267 0.54938 0.56380 0.57314 0.59282 0.59913 0.60430 0.60867 0.61275 0.63046 0.63761 0.64166 0.65415 0.65930 0.66206 0.68484 0.69320 0.69907 0.70642 0.72673 0.74229 0.76111 0.76176 0.79831 0.80037 0.80913 0.81819 0.82051 0.82588 0.83722 0.86168 0.86678 0.89290 0.90607 0.91857 0.92109 0.93957 0.94730 0.95271 0.95720 0.96143 0.98052 0.98480 0.99594 1.01105 1.02707 1.04271 1.05714 1.06314 1.06710 1.07492 1.09363 1.12842 1.13892 1.14292 1.15500 1.17033 1.17288 1.18773 1.19810 1.22634 1.25643 1.26563 1.26776 1.34537 1.38860 1.41138 1.43217 1.43994 1.48836 1.54919 1.71885 1.72864 1.74092 22.23732 22.29649 22.44185 22.44703 22.49537 22.50223 22.54747 22.56246 22.56573 22.57596 22.58680 22.62081 22.65561 22.66512 22.68162 22.69595 22.71195 22.73815 22.76047 22.76694 22.79764 31.49349 31.56607 41.51505 41.52928 41.57448 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.262992 -0.255757 -0.261956 -0.431914 -0.072297 0.292434 0.304222 0.275145 0.112327 -0.504806 -0.024957 -0.385966 0.198137 -0.375562 -0.351908 -0.369399 -0.241210 -0.239980 0.499425 0.218704 0.173959 -0.495543 -0.378410 -0.396077 -0.336341 -0.203184 0.232387 0.330659 0.232817 0.224290 0.278564 0.258959 0.230456 0.235924 0.298131 0.233371 0.219957 0.255082 0.241557 0.241752 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.262992 -0.255757 -0.261956 -0.101255 -0.072297 0.292434 0.304222 0.275145 0.112327 -0.272419 -0.024957 -0.153149 0.198137 -0.151272 -0.073343 -0.110439 -0.010755 -0.004056 0.499425 0.218704 0.173959 -0.197412 -0.145039 -0.176120 -0.081259 0.280124 0.00000 -1.90572058e+00 7.78161663e-01 1.63135582e-01 5.73678833e+02 -6.41359396e+00 2.71495546e+02 1.78616717e+00 7.42383292e+00 1.14638979e+02 -24.6360 -7.9363 -2.3417 -0.0009 -0.0007 -0.0004 4.1922 19.8349 26.8366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.3892 19.7475 26.7972 34.1470 68.4005 93.1459 102.3183 125.1261 146.9379 195.1790 206.4497 218.1410 231.2099 250.3739 280.3188 316.2002 353.1697 389.1238 392.8366 402.4051 420.4947 423.0102 436.7529 441.7009 481.9145 502.8384 515.1351 531.0677 588.2603 599.0224 607.1793 626.1243 635.3268 645.6323 650.9539 680.7469 714.4333 724.0518 733.2803 737.1542 748.6216 768.2289 785.5329 792.8922 794.8702 811.3934 834.7117 840.4355 862.5342 881.2047 892.6226 902.1168 909.5259 931.6027 935.7000 959.0590 977.0844 977.5160 978.6789 1006.7539 1021.6807 1039.4898 1058.4988 1065.2295 1084.3133 1120.5506 1123.7007 1126.5146 1143.8789 1166.9643 1177.1565 1196.1962 1234.3178 1255.7723 1259.3456 1262.2502 1283.3856 1290.6294 1319.9571 1354.3258 1360.9406 1368.0580 1390.5373 1406.8829 1412.5310 1427.6163 1447.8476 1456.7817 1475.2665 1484.3540 1486.2314 1500.6266 1560.4020 1577.1304 1588.1026 1605.1709 1613.3676 1622.6981 1626.2299 1629.4783 2946.4837 3017.9323 3097.4848 3130.0112 3131.7723 3136.4047 3145.3174 3150.5158 3159.5562 3170.3451 3171.0310 3184.4968 3187.8187 3514.7796 2.2557 6.1644 7.4028 6.2163 6.5007 5.0241 5.9910 5.9667 6.0088 6.3663 6.2344 3.8939 5.4301 5.1454 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