Gaussian 09 GINC-KIMIK2074 CBGUSER 000290521 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:18,21,20,19,17,15,14,16,13,12,11,10,7,8,5,6,9,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s1s3;s5s8;s5;s7s12;s6;s7;s9;s8;s10;s15s16;s14;s17s20;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22276.inp" -scrdir="/scratch/" chk=000290521.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 000290521 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 9 10 3 4 5 6 10 7 9 11 12 8 14 13 15 11 17 16 18 22 13 23 24 20 25 19 26 19 27 21 28 29 30 31 32 21 33 34 1.4003 1.3246 1.4087 1.4413 1.4453 1.4428 1.4689 1.4268 1.4189 1.375 1.4606 1.424 1.4306 1.4592 1.3932 1.428 1.4314 1.4174 1.4969 1.0907 1.3498 1.0906 1.0899 1.3738 1.0932 1.4095 1.0883 1.3849 1.0902 1.3718 1.0897 1.1002 1.1046 1.1022 1.0907 1.4219 1.0896 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 6 2 2 7 2 2 11 3 3 8 4 4 13 6 6 11 1 1 4 1 1 3 5 5 8 5 5 13 7 7 12 6 6 20 7 7 19 9 9 19 8 8 21 10 10 10 29 29 30 15 15 16 14 14 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 10 4 5 5 6 10 10 7 9 9 11 12 12 8 14 14 13 15 15 11 17 17 4 16 16 3 18 18 8 22 22 13 23 23 12 24 24 20 25 25 19 26 26 19 27 27 21 28 28 29 30 31 30 31 31 16 32 32 21 33 33 20 34 34 120.3312 120.5463 121.3104 118.1433 118.5264 115.8984 125.5676 121.7683 118.7592 119.47 119.3073 118.9138 121.7786 118.9316 124.0578 116.9725 118.1376 119.4274 122.4349 120.5185 120.1714 119.2832 120.3828 119.4767 120.0963 123.3605 114.0246 122.5092 120.6734 120.7571 118.5525 121.8815 116.8276 121.2891 121.1094 117.2979 121.5923 121.7589 119.2681 118.9359 120.4411 120.3132 119.2457 119.3787 118.9565 121.664 120.7501 118.5194 120.7288 110.916 111.5401 111.9188 107.0356 108.4971 106.7022 121.1561 118.959 119.8843 120.5641 120.608 118.825 119.4772 121.2687 119.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 6 6 2 2 9 9 2 2 7 7 2 2 12 12 2 2 11 11 3 3 14 14 3 3 8 8 4 4 15 15 4 4 13 13 6 6 17 17 6 6 11 11 1 1 4 4 1 1 1 3 3 3 5 5 23 23 6 6 25 25 7 7 26 26 9 9 27 27 8 8 28 28 14 14 33 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 9 9 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 18 18 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 16 3 18 6 10 6 10 7 9 7 9 11 12 11 12 8 14 8 14 1 18 1 18 13 15 13 15 1 16 1 16 8 22 8 22 13 23 13 23 11 17 11 17 20 25 20 25 12 24 12 24 19 26 19 26 5 22 5 22 21 28 21 28 19 27 19 27 29 30 31 29 30 31 7 24 7 24 21 33 21 33 16 32 16 32 15 32 15 32 20 34 20 34 17 34 17 34 -4.2595 178.1533 -2.9557 173.3852 173.1335 -7.811 -6.9692 172.0862 -178.0957 1.3275 2.0038 -178.5729 -0.2683 179.915 179.6314 -0.1853 9.9909 -167.6922 -168.9645 13.3524 8.9559 -167.0805 -172.0643 11.8993 -2.3836 177.7148 178.1971 -1.7044 5.0477 -177.3801 -175.5155 2.0567 4.443 -177.0799 -175.7457 2.7314 -1.2554 179.2202 178.9326 -0.5918 -6.0754 175.8255 171.7709 -6.3281 -177.0534 5.1842 5.2218 -172.5406 0.9164 -178.8657 -179.1852 1.0327 0.353 -179.6412 -179.5442 0.4616 -1.243 -179.7531 176.8728 -1.6373 3.2037 -177.2635 -174.9188 4.614 176.5512 -3.1244 -1.043 179.2814 -121.9576 -2.746 116.718 54.4184 173.63 -66.906 0.8844 -179.3429 -179.6122 0.1605 -0.843 179.7808 176.9266 -2.4496 0.6817 -179.6033 -179.3241 0.3909 -0.333 179.9546 179.3336 -0.3788 1.3539 -179.6371 -178.1685 0.8405 -2.5585 178.4123 176.8287 -2.2005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10497 LenP2D= 34827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.78D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.01188 0.01493 0.01618 0.01644 0.01686 0.01711 0.01720 0.01727 0.01762 0.01831 0.01932 0.01939 0.01961 0.01968 0.01992 0.02046 0.02063 0.02086 0.02090 0.02105 0.02128 0.02159 0.02194 0.02253 0.02272 0.02319 0.02562 0.03018 0.07073 0.07541 0.12815 0.15173 0.15975 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.16073 0.16293 0.17269 0.21779 0.22083 0.22492 0.22634 0.23138 0.23624 0.23927 0.24077 0.24628 0.24889 0.24982 0.25275 0.25374 0.29916 0.31441 0.32500 0.33131 0.33304 0.33641 0.33924 0.34553 0.34732 0.34736 0.34761 0.34797 0.34834 0.34856 0.34916 0.35010 0.35032 0.35363 0.36738 0.37352 0.38471 0.38479 0.38836 0.39276 0.39692 0.40462 0.41544 0.42077 0.42291 0.43998 0.44896 0.45188 0.46372 0.47835 0.48437 0.49397 0.52436 0.58303 0.69891 RFO step: Lambda=-8.74929937D-08. 1 2 0.00062271 0.00000019 0.00000141 0.00000140 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 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 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 2.62595 2.54366 2.73148 2.71629 2.74826 2.76968 2.78787 2.72537 2.70765 2.64195 2.74364 2.75628 2.71711 2.73951 2.67763 2.69074 2.71348 2.69019 2.87370 2.07349 2.60448 2.07162 2.07127 2.64379 2.05072 2.67700 2.07165 2.65826 2.06734 2.63135 2.07201 2.08925 2.07912 2.08935 2.07003 2.69431 2.07045 2.06931 2.10617 2.10412 2.12374 2.05532 2.06334 2.02222 2.19763 2.12631 2.07033 2.08655 2.07681 2.08829 2.11808 2.07270 2.18832 2.02217 2.07000 2.07881 2.13438 2.10648 2.10451 2.07220 2.11688 2.07151 2.09479 2.14665 1.95018 2.18635 2.12330 2.08769 2.07219 2.12216 2.05613 2.10489 2.10429 2.07069 2.10820 2.13657 2.10166 2.04495 2.10818 2.08021 2.09480 2.09443 2.05945 2.12931 2.11816 2.06225 2.10277 1.96139 1.86533 1.96129 1.89026 1.89331 1.88969 2.10361 2.08835 2.09122 2.11121 2.08169 2.09028 2.07375 2.10884 2.10059 -0.00118 3.14112 -0.00047 3.14013 3.14026 -0.00185 -0.00139 3.13969 -3.14111 0.00039 0.00053 -3.14115 -0.00022 3.14146 3.14133 -0.00019 0.00206 -3.13888 -3.13895 0.00329 0.00196 -3.13850 -3.14020 0.00253 -0.00049 3.14110 3.14119 -0.00041 0.00120 -3.14110 -3.14048 0.00040 0.00114 -3.14101 -3.14053 0.00050 -0.00020 3.14156 3.14148 0.00005 -0.00122 3.14094 3.13978 -0.00125 -3.14128 0.00094 0.00095 -3.14002 0.00009 -3.14148 -3.14149 0.00012 0.00011 -3.14149 -3.14149 0.00009 -0.00042 -3.14146 3.14062 -0.00042 0.00065 -3.14131 -3.14039 0.00083 3.14080 -0.00064 -0.00010 -3.14154 -2.07511 -0.00385 2.06665 1.06546 3.13672 -1.07597 0.00025 -3.14137 -3.14152 0.00005 -0.00002 -3.14141 3.14096 -0.00043 0.00020 -3.14156 -3.14139 0.00004 -0.00020 3.14156 3.14123 -0.00020 0.00032 3.14152 -3.14090 0.00030 -0.00064 3.14135 3.14075 -0.00045 -0.00003 0.00002 0.00005 0.00002 0.00001 0.00010 0.00006 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00005 0.00008 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00011 0.00010 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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0.00010 -0.00008 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00014 0.00014 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00006 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00025 0.00009 0.00008 0.00040 0.00024 0.00037 0.00025 0.00039 -0.00010 -0.00008 -0.00011 -0.00010 0.00005 0.00003 0.00007 0.00005 -0.00039 -0.00054 -0.00054 -0.00069 -0.00038 -0.00075 -0.00024 -0.00060 0.00010 0.00009 0.00008 0.00008 -0.00024 -0.00008 -0.00023 -0.00006 -0.00022 -0.00012 -0.00020 -0.00010 0.00003 0.00000 0.00001 -0.00002 0.00024 0.00012 0.00037 0.00025 -0.00005 -0.00021 -0.00019 -0.00036 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 -0.00003 0.00019 0.00009 -0.00013 -0.00005 -0.00025 -0.00017 0.00016 0.00015 0.00000 -0.00001 0.00071 0.00063 0.00063 0.00104 0.00096 0.00096 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 -0.00005 0.00016 0.00010 -0.00005 -0.00001 -0.00006 -0.00001 0.00006 0.00002 0.00007 0.00003 -0.00007 0.00002 -0.00015 -0.00006 0.00013 0.00005 0.00019 0.00010 2.62593 2.54369 2.73153 2.71630 2.74826 2.76977 2.78790 2.72538 2.70764 2.64192 2.74364 2.75630 2.71713 2.73950 2.67763 2.69073 2.71347 2.69020 2.87370 2.07349 2.60447 2.07162 2.07127 2.64380 2.05068 2.67700 2.07165 2.65826 2.06734 2.63135 2.07201 2.08926 2.07911 2.08934 2.07003 2.69429 2.07045 2.06932 2.10619 2.10415 2.12376 2.05527 2.06331 2.02217 2.19771 2.12634 2.07032 2.08653 2.07681 2.08833 2.11805 2.07268 2.18842 2.02209 2.07000 2.07883 2.13436 2.10650 2.10455 2.07213 2.11689 2.07150 2.09480 2.14665 1.95004 2.18649 2.12331 2.08769 2.07219 2.12216 2.05613 2.10489 2.10428 2.07070 2.10821 2.13661 2.10172 2.04485 2.10818 2.08021 2.09480 2.09443 2.05944 2.12931 2.11817 2.06225 2.10277 1.96140 1.86528 1.96130 1.89021 1.89336 1.88970 2.10360 2.08836 2.09123 2.11123 2.08167 2.09029 2.07372 2.10885 2.10061 -0.00093 3.14120 -0.00039 3.14053 3.14050 -0.00148 -0.00113 3.14007 -3.14121 0.00031 0.00042 -3.14125 -0.00016 3.14149 3.14139 -0.00014 0.00167 -3.13942 -3.13949 0.00260 0.00157 -3.13925 -3.14044 0.00192 -0.00039 3.14119 3.14128 -0.00033 0.00096 -3.14118 -3.14071 0.00034 0.00092 -3.14113 -3.14073 0.00040 -0.00017 3.14157 3.14149 0.00003 -0.00098 3.14106 3.14016 -0.00099 -3.14133 0.00073 0.00075 -3.14037 0.00008 -3.14151 -3.14150 0.00010 0.00009 -3.14150 -3.14152 0.00007 -0.00035 -3.14149 3.14081 -0.00033 0.00052 -3.14136 -3.14064 0.00067 3.14095 -0.00049 -0.00011 -3.14155 -2.07439 -0.00322 2.06728 1.06651 3.13768 -1.07501 0.00020 -3.14140 -3.14154 0.00004 -0.00002 -3.14147 3.14112 -0.00032 0.00015 -3.14157 -3.14144 0.00002 -0.00014 3.14158 3.14130 -0.00017 0.00025 3.14154 -3.14104 0.00024 -0.00051 3.14139 3.14094 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.003943 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.090049e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 9 10 3 4 5 6 10 7 9 11 12 8 14 13 15 11 17 16 18 22 13 23 24 20 25 19 26 19 27 21 28 29 30 31 32 21 33 34 1.3896 1.346 1.4454 1.4374 1.4543 1.4657 1.4753 1.4422 1.4328 1.3981 1.4519 1.4586 1.4378 1.4497 1.4169 1.4239 1.4359 1.4236 1.5207 1.0972 1.3782 1.0963 1.0961 1.399 1.0852 1.4166 1.0963 1.4067 1.094 1.3925 1.0965 1.1056 1.1002 1.1056 1.0954 1.4258 1.0956 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 2 2 6 2 2 7 2 2 11 3 3 8 4 4 13 6 6 11 1 1 4 1 1 3 5 5 8 5 5 13 7 7 12 6 6 20 7 7 19 9 9 19 8 8 21 10 10 10 29 29 30 15 15 16 14 14 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 10 4 5 5 6 10 10 7 9 9 11 12 12 8 14 14 13 15 15 11 17 17 4 16 16 3 18 18 8 22 22 13 23 23 12 24 24 20 25 25 19 26 26 19 27 27 21 28 28 29 30 31 30 31 31 16 32 32 21 33 33 20 34 34 120.6746 120.5573 121.6815 117.7612 118.2208 115.8645 125.9147 121.8284 118.6211 119.5505 118.9925 119.6505 121.357 118.7568 125.3815 115.8616 118.6021 119.1072 122.2908 120.6923 120.5793 118.7283 121.2885 118.6889 120.0226 122.9939 111.7372 125.2689 121.656 119.616 118.728 121.5907 117.8078 120.6015 120.5671 118.6418 120.7911 122.4165 120.4163 117.1672 120.7896 119.1873 120.023 120.0019 117.9979 122.0002 121.3616 118.1585 120.4799 112.3795 106.8753 112.3736 108.3041 108.4788 108.2713 120.5282 119.6537 119.8181 120.9636 119.2719 119.7645 118.8173 120.8277 120.355 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 10 10 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 6 6 2 2 9 9 2 2 7 7 2 2 12 12 2 2 11 11 3 3 14 14 3 3 8 8 4 4 15 15 4 4 13 13 6 6 17 17 6 6 11 11 1 1 4 4 1 1 1 3 3 3 5 5 23 23 6 6 25 25 7 7 26 26 9 9 27 27 8 8 28 28 14 14 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 9 9 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 18 18 13 13 13 13 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 4 16 3 18 6 10 6 10 7 9 7 9 11 12 11 12 8 14 8 14 1 18 1 18 13 15 13 15 1 16 1 16 8 22 8 22 13 23 13 23 11 17 11 17 20 25 20 25 12 24 12 24 19 26 19 26 5 22 5 22 21 28 21 28 19 27 19 27 29 30 31 29 30 31 7 24 7 24 21 33 21 33 16 32 16 32 15 32 15 32 20 34 20 34 17 34 17 -0.0675 179.9727 -0.0268 179.9161 179.9235 -0.1062 -0.0794 179.8908 -179.9725 0.0223 0.0303 -179.9749 -0.0124 179.9922 179.9847 -0.0107 0.1181 -179.8446 -179.8488 0.1884 0.1121 -179.8229 -179.9203 0.1447 -0.028 179.9715 179.9772 -0.0233 0.069 -179.9718 -179.936 0.0232 0.0654 -179.9666 -179.9393 0.0287 -0.0114 179.9983 179.9933 0.003 -0.0699 179.9623 179.8964 -0.0714 -179.9819 0.054 0.0543 -179.9098 0.0052 -179.9936 -179.9943 0.0069 0.0063 -179.9942 -179.9942 0.0053 -0.024 -179.9924 179.9443 -0.024 0.0373 -179.9839 -179.9311 0.0478 179.9544 -0.0364 -0.0059 -179.9967 -118.8948 -0.2205 118.4104 61.0464 179.7207 -61.6484 0.0142 -179.987 -179.9958 0.003 -0.0014 -179.9897 179.9638 -0.0245 0.0112 -179.9984 -179.9883 0.0021 -0.0114 179.9982 179.979 -0.0113 0.0182 179.9957 -179.9602 0.0174 -0.0365 179.9858 179.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 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4.899462 5.486095 3.259781 6.322910 4.675779 4.377442 2.194296 5.591976 6.784694 7.131555 2.830351 7.108279 5.485293 5.467093 1.105639 6.753363 4.002104 5.213644 6.633349 7.653865 8.203979 1.989660 8.183396 5.504208 6.530121 1.794331 1.787647 0.000000 4.588113 5.376257 6.211980 3.939366 6.214151 7.648352 3.450875 8.226758 3.443719 5.792591 7.587743 5.891158 4.685487 8.735385 2.177658 2.170514 9.661538 6.953184 1.095411 10.062233 10.493743 8.326374 6.828910 4.849819 8.665026 2.507087 2.531212 10.190964 7.637896 6.673879 7.634565 0.000000 6.551618 5.960375 4.735388 7.227416 6.221468 3.467950 8.475595 3.922702 7.447671 5.211964 5.345923 7.644779 8.625531 2.157935 9.690335 8.826642 3.418754 4.694170 9.842946 1.095636 2.187287 5.928922 8.043615 9.674467 2.430258 10.635378 9.167536 4.337857 4.237396 5.687205 4.239891 10.882530 0.000000 7.782964 6.234723 5.462592 7.662009 5.892307 3.998335 8.624402 3.462426 8.316148 6.477000 4.627721 7.112304 8.345498 3.447249 9.991533 9.739244 2.168131 6.487471 10.485851 2.193150 1.095034 4.739101 7.164087 9.265835 4.312529 10.773182 10.320194 2.509778 6.134458 7.574096 6.141683 11.576598 2.523072 0.000000 0.6453173 0.2489709 0.1798648 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10460 LenP2D= 34639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.74D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.352298807335 -823.444155880324 -0.091857072990 -823.561225266675 -0.117069386351 -823.575767580043 -0.014542313368 -823.602759810312 -0.026992230269 -823.604648001399 -0.001888191087 -823.604886201972 -0.000238200573 -823.604918272583 -0.000032070611 -823.604923416985 -0.000005144402 -823.604890019371 0.000033397613 -823.604889969604 0.000000049768 -823.604890242371 -0.000000272767 -823.604890370918 -0.000000128547 -823.604890396696 -0.000000025778 -823.604890398972 -0.000000002276 -823.604890399025 -0.000000000054 -823.604890399040 -0.000000000015 -823.604890399050 -0.000000000010 -823.604890399 18 8.201764911136e+02 -4.901494098954e+03 1.763198142372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84388283e-01 7.33430525e-01 -1.02822528e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 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 -0.021083315 -0.001895730 -0.000307722 -0.016327724 0.010396857 0.000350463 0.000680722 -0.012987381 -0.001704981 0.007441417 0.001286712 0.001298749 -0.021261654 0.005469322 -0.001496029 0.000880174 -0.013243316 -0.000706861 0.012550875 0.015684268 0.001693076 0.003180641 0.018863603 0.001983627 0.007988461 -0.011176797 -0.000195867 0.007594589 0.003138901 -0.002056887 0.017852340 -0.000945556 0.001969649 0.026953317 0.001639670 0.001697019 -0.025188617 -0.010487007 -0.001796065 -0.013389108 -0.011873312 -0.001041816 -0.011750285 -0.001667655 -0.000622948 0.008229418 -0.011614591 0.000020689 -0.009481941 0.009768446 0.002024318 0.004434425 -0.016203621 0.000505983 -0.014678034 0.006342524 -0.001357559 0.016412917 0.002622014 -0.001700787 0.013380270 -0.007882993 -0.000705150 0.000601016 0.004015874 0.000046674 0.000466473 0.004091720 0.000076312 -0.002243543 0.004026670 -0.000034588 0.005245010 0.006531825 0.001794736 -0.002666407 0.004692569 -0.000006789 0.000726969 -0.002674834 0.000420675 0.000751472 0.004421888 -0.000066286 0.005814837 0.001458297 0.000962063 -0.004119846 0.005525457 -0.001152314 -0.002006000 -0.004811936 0.001589732 -0.003275695 -0.001145786 -0.000178567 0.001885704 -0.003562100 -0.001328300 0.004401123 0.002195997 0.000025751 0.026953317 0.008179942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.615148732403 -823.615164919036 -0.000016186633 -823.615164941890 -0.000000022853 -823.615164957441 -0.000000015551 -823.615164973030 -0.000000015589 -823.615164973775 -0.000000000745 -823.615164973822 -0.000000000048 -823.615164973822 0.000000000000 -823.615164973820 0.000000000002 -823.615164974 9 8.193820689245e+02 -4.871375202614e+03 1.748600920112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -13.990758 -9.953044 -9.937629 -9.932612 -9.932372 -9.931149 -9.925982 -9.925811 -9.923332 -9.920842 -9.915529 -9.914510 -9.914050 -9.913818 -9.913491 -9.913325 -9.912067 -9.911523 -9.909547 -9.905675 -9.889295 -0.865920 -0.807396 -0.791025 -0.763028 -0.726219 -0.723166 -0.706200 -0.684516 -0.673240 -0.647507 -0.642205 -0.591803 -0.576314 -0.570467 -0.551261 -0.546439 -0.513027 -0.485041 -0.477193 -0.458806 -0.456923 -0.433740 -0.428959 -0.418586 -0.407479 -0.393357 -0.391971 -0.383780 -0.380454 -0.373107 -0.366273 -0.356369 -0.349314 -0.349021 -0.344689 -0.336244 -0.325498 -0.318033 -0.308624 -0.305563 -0.295888 -0.293589 -0.270111 -0.261685 -0.241438 -0.232078 -0.213228 -0.199654 -0.182833 -0.102196 -0.068807 -0.051089 -0.042551 -0.022026 -0.003784 0.043736 0.060654 0.084059 0.097445 0.102803 0.108124 0.108319 0.111784 0.119917 0.126035 0.133276 0.139599 0.141472 0.155656 0.156081 0.159736 0.178561 0.182663 0.189680 0.194937 0.197709 0.200541 0.207678 0.213616 0.217282 0.229530 0.237050 0.240857 0.246719 0.249300 0.258704 0.261170 0.261795 0.271451 0.276275 0.278417 0.291211 0.294182 0.298414 0.306227 0.314320 0.320563 0.325564 0.329496 0.337440 0.341343 0.341555 0.345451 0.353237 0.358707 0.359364 0.364747 0.368676 0.372867 0.378916 0.381071 0.384688 0.385910 0.389864 0.391794 0.404941 0.405112 0.418402 0.422533 0.426737 0.430810 0.440499 0.454547 0.465468 0.477192 0.484275 0.484447 0.490934 0.493299 0.507425 0.510464 0.521036 0.535032 0.546434 0.553853 0.563363 0.565594 0.594975 0.595268 0.604317 0.614166 0.615871 0.625754 0.630870 0.647517 0.657264 0.671696 0.685580 0.699035 0.707607 0.729451 0.740888 0.761408 0.792352 0.810374 0.827739 0.863472 0.884569 0.899579 0.910485 0.922300 0.938219 0.957362 0.961900 0.977847 0.991200 0.998248 1.005932 1.024597 1.029715 1.045210 1.058807 1.086385 1.101170 1.104317 1.139564 1.152000 1.160679 1.167135 1.177508 1.193211 1.203850 1.225364 1.259751 1.271345 1.275967 1.289380 1.304831 1.390030 1.425583 1.441829 1.456797 1.481646 1.512721 22.249796 22.440103 22.492144 22.524853 22.563021 22.574609 22.595107 22.611794 22.637727 22.641008 22.670047 22.687783 22.689036 22.711637 22.753353 22.760477 22.774498 22.790077 22.794796 22.821313 31.572642 22.044855 15.955525 15.952524 15.954330 15.953889 15.952164 15.952806 15.952339 15.953070 15.950877 15.952004 15.953269 15.954296 15.954249 15.954496 15.955377 15.955269 15.954530 15.953338 15.954082 15.954424 1.779140 1.538766 1.508465 1.516745 1.575025 1.611856 1.607811 1.633808 1.674251 1.674975 1.520052 1.575769 1.581716 1.401556 1.551697 1.485275 1.541588 1.308961 1.194889 1.451592 1.470456 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2.656553 2.489504 1.553386 2.347335 1.979010 1.705804 2.727259 2.517636 2.369039 1.686427 2.658476 2.521009 2.769038 2.548451 3.343091 2.476066 3.291390 2.503689 2.532670 1.933617 2.135587 2.270407 2.233779 2.141041 2.412066 2.367310 2.610460 2.633869 2.737485 2.819325 2.926400 2.923508 2.841994 2.787362 2.853475 2.878255 2.808211 2.671879 2.900492 2.846874 2.935990 2.884054 2.550050 2.743093 2.971898 2.769076 2.833096 2.643176 2.922456 2.792607 2.873241 2.875164 3.011111 2.935769 3.105890 3.024176 2.927372 2.861544 2.851338 2.989382 3.171202 3.764095 57.413486 57.407145 57.407781 57.407487 57.406895 57.406870 57.409481 57.408722 57.411165 57.406109 57.396927 57.404073 57.396730 57.408370 57.398729 57.399763 57.388655 57.391832 57.386896 57.383152 80.067493 8.193820689245D+02 PT5112.400S 2018-04-12T08:33:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15976 0.83024 0.88668 0.76134 0.95254 1.13609 0.83673 -0.08062 0.25687 0.29001 1.17432 0.81365 0.74721 0.50218 0.92458 0.91797 0.76505 -0.13473 -0.07170 0.22153 1.17433 0.81374 0.74189 0.52916 0.90719 0.90369 0.78763 -0.18203 -0.06112 0.22650 1.17427 0.81365 0.74722 0.48697 0.92055 0.92449 0.78478 -0.11091 -0.04356 0.22052 1.17432 0.81375 0.75170 0.45012 0.93556 0.91017 0.77308 -0.10698 -0.42392 0.20498 1.17435 0.81373 0.74669 0.52888 0.91117 0.91069 0.77214 -0.09768 -0.18216 0.21546 1.17434 0.81380 0.75464 0.44653 0.92614 0.91487 0.77241 -0.23704 -0.23304 0.20597 1.17434 0.81375 0.75138 0.46537 0.92790 0.91513 0.76813 -0.07831 -0.39230 0.20818 1.17434 0.81377 0.76434 0.38876 0.91942 0.89084 0.78345 -0.01684 0.14534 0.21730 1.17446 0.81381 0.76462 0.41072 0.87822 0.91141 0.74033 0.08549 0.05288 0.21126 1.17434 0.81381 0.74723 0.62931 0.93150 0.93636 0.75357 0.34946 0.23201 0.25365 1.17436 0.81396 0.74951 0.56818 0.92801 0.92832 0.76159 0.15646 0.16281 0.25134 1.17437 0.81396 0.74965 0.57622 0.94314 0.91700 0.75486 0.20291 0.10182 0.24953 1.17435 0.81393 0.75224 0.55419 0.91703 0.95279 0.75336 -0.00251 0.17885 0.25475 1.17437 0.81399 0.74987 0.57880 0.92222 0.93200 0.75892 0.10563 0.18292 0.25396 1.17439 0.81400 0.75489 0.55041 0.91181 0.94910 0.74756 0.06958 0.13516 0.23337 1.17437 0.81396 0.75184 0.57484 0.91476 0.94342 0.75654 0.09505 0.20104 0.25086 1.17420 0.81418 0.72546 0.73137 0.93590 0.88241 0.91472 0.24177 0.20896 0.19998 1.17441 0.81412 0.75404 0.54796 0.94324 0.91504 0.74943 0.12883 -0.04638 0.24767 1.17440 0.81408 0.75321 0.54364 0.93427 0.92251 0.74977 0.09600 0.05015 0.24703 1.17440 0.81412 0.75322 0.54526 0.94355 0.91572 0.75107 0.13120 -0.02375 0.24272 0.51563 0.23522 0.51600 0.24059 0.51526 0.24506 0.52183 0.22247 0.51575 0.24237 0.51221 0.22525 0.51682 0.23502 0.50860 0.26069 0.50764 0.21797 0.50862 0.26097 0.51573 0.25396 0.51616 0.25503 0.51586 0.25076 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 N 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 -0.029637 0.139936 0.159022 0.082022 0.517218 0.206727 0.461392 0.446423 -0.080723 -0.043192 -0.821251 -0.494531 -0.483457 -0.348982 -0.472677 -0.340264 -0.476682 -0.828935 -0.228350 -0.285067 -0.247500 0.249151 0.243410 0.239680 0.255701 0.241873 0.262538 0.248158 0.230702 0.274387 0.230407 0.230311 0.228813 0.233375 0.00000 4.79300698e-01 7.38083543e-01 -2.00245238e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2183 1.8760 -0.0051 2.2369 -100.1781 -109.5708 -128.3213 -4.8513 -0.0250 0.0038 12.5120 3.1193 -15.6312 -4.8513 -0.0250 0.0038 -10.5470 43.9946 0.1277 14.9240 10.5464 -0.1325 -3.0336 -2.5850 -0.0327 0.0358 -4818.6593 -2144.3053 -149.1488 17.5016 1.4996 -25.8380 1.1427 3.2325 1.2508 -1175.7977 -1076.0499 -435.2536 0.4639 0.7704 2.6627 0 -823.615165 5.327E-9 1.069E-5 9.3023449,2.3191033,-11.6214482,-3.6067997,-0.018575,0.0028463 C01 [X(C20H13N1)] 0.4793007 0.7380835 -0.0020025 @ -0.000019797 -0.000021040 0.000003787 -0.000006124 0.000000826 -0.000002933 -0.000018652 -0.000014326 0.000003206 0.000003605 -0.000001581 -0.000000641 0.000017317 0.000000445 -0.000000198 0.000010239 0.000008095 0.000000091 -0.000017355 -0.000012123 0.000003797 0.000006614 -0.000006032 -0.000001046 0.000014437 -0.000004321 -0.000002455 0.000039395 0.000024332 0.000004727 -0.000019245 0.000000434 0.000000144 -0.000013240 -0.000000664 0.000000425 0.000004870 -0.000001673 -0.000000980 0.000014909 -0.000000980 -0.000000691 0.000003478 0.000003437 -0.000001876 -0.000003036 -0.000001669 -0.000004197 -0.000008414 0.000011131 -0.000002264 -0.000023022 -0.000016333 -0.000002347 0.000003982 -0.000016152 0.000001684 0.000005947 0.000014048 -0.000003199 0.000000608 0.000002271 0.000002243 -0.000004735 0.000002741 0.000000051 -0.000008351 -0.000000102 0.000000502 -0.000006653 -0.000004822 0.000000999 0.000035529 0.000043840 0.000002799 -0.000003220 -0.000009628 -0.000000406 0.000003129 -0.000006727 -0.000001356 -0.000002565 0.000006223 0.000001632 -0.000003022 -0.000000019 0.000005428 0.000006750 -0.000001095 -0.000006270 -0.000015547 -0.000008728 -0.000002771 0.000000549 -0.000010952 0.000000560 0.000002862 0.000009036 0.000002082 -0.000001242 0.000012108 -0.000000528 254.22069999999985 AuxInfo=1/0/N:18,21,20,19,17,15,14,16,13,12,11,10,7,8,5,6,9,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s1s3;s5s8;s5;s7s12;s6;s7;s9;s8;s10;s15s16;s14;s17s20;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290521 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:18,21,20,19,17,15,14,16,13,12,11,10,7,8,5,6,9,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s1s3;s5s8;s5;s7s12;s6;s7;s9;s8;s10;s15s16;s14;s17s20;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23091.inp" -scrdir="/scratch/" chk=000290521-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 000290521 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000018 0.021576 0.004470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402387e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.7770546192 236 556 236 70 70 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 34 34 34 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 0 254.22069999999985 AuxInfo=1/0/N:18,21,20,19,17,15,14,16,13,12,11,10,7,8,5,6,9,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s1s3;s5s8;s5;s7s12;s6;s7;s9;s8;s10;s15s16;s14;s17s20;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844017 0.000000 2.480120 1.445439 0.000000 2.460094 1.437398 2.503593 0.000000 4.297519 1.454316 2.532269 2.475590 0.000000 3.844000 2.498198 1.465653 3.824870 2.902805 0.000000 3.765184 2.516463 3.834404 1.442203 2.876044 5.014531 0.000000 4.994181 2.850867 2.516435 4.287400 2.464035 1.458560 5.165636 0.000000 1.389595 2.468241 2.858635 1.432827 3.784408 4.323652 2.484196 5.159727 0.000000 1.346045 2.475126 1.475276 2.821221 3.836441 2.619396 4.262033 3.913509 2.377243 0.000000 5.150854 2.457759 2.891096 3.751306 1.398058 2.504986 4.274102 1.423879 4.925416 4.361089 0.000000 5.143215 2.512388 3.847595 2.842110 1.451870 4.354536 2.456269 3.798210 4.274875 4.984063 2.484950 0.000000 4.946600 2.894710 4.340140 2.486627 2.470605 5.199395 1.449686 4.934517 3.798463 5.154220 3.744943 1.378229 0.000000 4.508085 3.856545 2.579906 5.078418 4.335193 1.437834 6.358585 2.454451 5.310470 3.163636 3.775174 5.786879 6.627926 0.000000 4.227382 3.794371 4.967898 2.464911 4.292663 6.267078 1.416941 6.544263 2.838136 5.066287 5.690682 3.760271 2.510777 7.543161 0.000000 2.420097 3.775084 4.282034 2.474013 4.949597 5.747208 2.856474 6.549612 1.423587 3.661598 6.198144 5.129401 4.305876 6.705373 2.451534 0.000000 6.307693 4.286347 3.838252 5.722255 3.756129 2.513995 6.555112 1.435910 6.573661 5.129165 2.460638 4.944535 6.190597 2.816824 7.948648 7.973155 0.000000 2.374975 3.920025 2.660779 4.333266 5.183189 3.213535 5.770027 4.666246 3.695259 1.520694 5.451370 6.427759 6.669747 3.046752 6.492927 4.782692 5.611616 0.000000 3.707660 4.280863 5.145529 2.843964 5.145466 6.570718 2.463629 7.131350 2.451131 4.827345 6.509313 4.919784 3.804156 7.689381 1.416607 1.406691 8.566171 6.081126 0.000000 5.905068 4.980765 3.855568 6.303185 5.148685 2.486232 7.494910 2.827093 6.661704 4.561702 4.250295 6.562425 7.573133 1.399033 8.752259 8.069281 2.426036 4.349828 9.000531 0.000000 6.698778 5.169771 4.367567 6.589666 4.927800 2.903375 7.593223 2.466155 7.221645 5.402412 3.746464 6.217809 7.396721 2.458176 8.944613 8.644889 1.392451 5.501407 9.404763 1.425769 0.000000 6.219406 3.457165 3.988270 4.635003 2.162102 3.489943 4.909854 2.175607 5.900422 5.458126 1.097245 2.710927 4.084443 4.629784 6.311022 7.108036 2.658094 6.531087 7.274955 4.852331 4.048555 0.000000 6.209803 3.490819 4.717473 3.938040 2.189680 4.971168 3.457130 4.121160 5.370861 5.959716 2.700110 1.096253 2.153964 6.360340 4.660400 6.204043 5.025568 7.355448 5.906671 6.948104 6.383829 2.461620 0.000000 5.911924 3.990664 5.436059 3.474115 3.469044 6.271158 2.196870 5.912591 4.676053 6.215133 4.638221 2.155807 1.096070 7.704425 2.742183 4.939548 7.098770 7.734579 4.152900 8.610978 8.356224 4.793206 2.497381 0.000000 4.192938 4.270777 2.847700 5.291033 5.029933 2.196574 6.670055 3.455075 5.226624 2.885626 4.684934 6.467318 7.148805 1.085195 7.725137 6.546603 3.900654 2.277694 7.671275 2.126347 3.419704 5.612274 7.151909 8.242817 0.000000 5.323574 4.684226 5.949205 3.457559 4.935733 7.181588 2.173606 7.310764 3.934399 6.141852 6.315243 4.109878 2.739184 8.504971 1.096270 3.442383 8.675642 7.582136 2.182349 9.664941 9.753911 6.792292 4.829529 2.513070 8.747519 0.000000 2.616494 4.631559 4.880629 3.451491 5.905924 6.329813 3.950161 7.288679 2.164627 3.960820 7.087056 6.190275 5.399306 7.115800 3.454897 1.093989 8.683618 4.787252 2.192395 8.509017 9.227314 8.045690 7.272838 6.022310 6.794432 4.362269 0.000000 7.173544 4.883069 4.694878 6.284731 4.049417 3.493423 6.924359 2.179456 7.286873 6.066965 2.652763 4.998450 6.335355 3.913094 8.339988 8.648457 1.096458 6.658956 9.102327 3.429578 2.165641 2.376712 4.837345 7.131223 4.997099 8.960672 9.435379 0.000000 3.130181 4.338341 3.017821 4.898249 5.480389 3.254000 6.321419 4.668133 4.379301 2.194325 5.584473 6.779483 7.128098 2.826921 7.108574 5.488844 5.458827 1.105582 6.755827 3.997475 5.206511 6.625133 7.647724 8.200627 1.992469 8.183352 5.509654 6.521187 0.000000 2.346913 4.587195 3.513117 4.686313 5.954815 4.267125 6.067969 5.705342 3.734259 2.119993 6.385548 7.086135 7.138747 4.140916 6.568162 4.544221 6.700058 1.100223 5.925622 5.419898 6.597880 7.478338 8.076543 8.158555 3.314615 7.663457 4.303327 7.737766 1.787970 0.000000 3.127133 4.342036 3.021516 4.899462 5.486095 3.259781 6.322910 4.675779 4.377442 2.194296 5.591976 6.784695 7.131556 2.830351 7.108279 5.485294 5.467094 1.105639 6.753364 4.002104 5.213645 6.633349 7.653865 8.203980 1.989660 8.183397 5.504208 6.530121 1.794331 1.787647 0.000000 4.588113 5.376257 6.211981 3.939366 6.214151 7.648351 3.450876 8.226758 3.443718 5.792592 7.587742 5.891159 4.685488 8.735385 2.177658 2.170513 9.661539 6.953184 1.095411 10.062233 10.493742 8.326374 6.828909 4.849819 8.665026 2.507087 2.531212 10.190965 7.637896 6.673879 7.634565 0.000000 6.551617 5.960375 4.735387 7.227415 6.221467 3.467950 8.475594 3.922701 7.447671 5.211963 5.345923 7.644778 8.625531 2.157934 9.690335 8.826642 3.418754 4.694170 9.842947 1.095636 2.187287 5.928922 8.043614 9.674467 2.430258 10.635377 9.167536 4.337856 4.237396 5.687204 4.239891 10.882530 0.000000 7.782964 6.234723 5.462591 7.662008 5.892307 3.998335 8.624401 3.462426 8.316148 6.476999 4.627721 7.112303 8.345497 3.447249 9.991533 9.739244 2.168130 6.487471 10.485851 2.193150 1.095034 4.739101 7.164087 9.265835 4.312529 10.773181 10.320195 2.509777 6.134458 7.574095 6.141684 11.576598 2.523072 0.000000 C20H13N 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 0 254.22069999999985 AuxInfo=1/0/N:18,21,20,19,17,15,14,16,13,12,11,10,7,8,5,6,9,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s1s4;s1s3;s5s8;s5;s7s12;s6;s7;s9;s8;s10;s15s16;s14;s17s20;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6453173 0.2489709 0.1798648 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= 11628 NPrTT= 60511 LenC2= 10460 LenP2D= 34639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.74D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.377063007781 -823.463019081838 -0.085956074057 -823.558801974911 -0.095782893072 -823.568242790797 -0.009440815886 -823.611548101794 -0.043305310997 -823.614437921840 -0.002889820046 -823.615157566324 -0.000719644484 -823.615227835604 -0.000070269280 -823.615237156718 -0.000009321114 -823.615179681417 0.000057475300 -823.615179491637 0.000000189781 -823.615179923477 -0.000000431841 -823.615180001348 -0.000000077871 -823.615180040446 -0.000000039097 -823.615180044228 -0.000000003783 -823.615180044308 -0.000000000080 -823.615180044347 -0.000000000039 -823.615180044333 0.000000000015 -823.615180044 18 8.193819810865e+02 -4.871375047411e+03 1.748600831661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728648. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.29D+03 3.58D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 4.15D+02 4.84D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.53D+00 1.57D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.51D-03 3.12D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 83 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.42D-07 3.67D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.24D-11 7.73D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 7.78D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.667 5.912 249.034 -0.025 -0.082 86.923 1087.531 66.460 591.316 -0.162 -0.336 138.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4107.800S 2018-04-12T08:51:11.000+02:00 -13.99076 -9.95304 -9.93763 -9.93261 -9.93237 -9.93115 -9.92598 -9.92581 -9.92333 -9.92084 -9.91553 -9.91451 -9.91405 -9.91382 -9.91349 -9.91332 -9.91207 -9.91152 -9.90955 -9.90568 -9.88930 -0.86592 -0.80740 -0.79103 -0.76303 -0.72622 -0.72317 -0.70620 -0.68452 -0.67324 -0.64751 -0.64221 -0.59180 -0.57631 -0.57047 -0.55126 -0.54644 -0.51303 -0.48504 -0.47719 -0.45881 -0.45692 -0.43374 -0.42896 -0.41859 -0.40748 -0.39336 -0.39197 -0.38378 -0.38045 -0.37311 -0.36627 -0.35637 -0.34931 -0.34902 -0.34469 -0.33624 -0.32550 -0.31803 -0.30862 -0.30556 -0.29589 -0.29359 -0.27011 -0.26169 -0.24144 -0.23208 -0.21323 -0.19965 -0.18283 -0.10220 -0.06881 -0.05109 -0.04255 -0.02203 -0.00378 0.04373 0.06065 0.08406 0.09744 0.10280 0.10812 0.10832 0.11178 0.11991 0.12603 0.13327 0.13960 0.14147 0.15565 0.15608 0.15973 0.17856 0.18266 0.18967 0.19494 0.19771 0.20053 0.20768 0.21362 0.21728 0.22952 0.23705 0.24086 0.24671 0.24930 0.25870 0.26116 0.26180 0.27145 0.27627 0.27841 0.29121 0.29418 0.29840 0.30622 0.31432 0.32056 0.32556 0.32949 0.33743 0.34134 0.34155 0.34545 0.35323 0.35870 0.35936 0.36474 0.36867 0.37287 0.37891 0.38107 0.38469 0.38591 0.38986 0.39179 0.40494 0.40511 0.41840 0.42253 0.42673 0.43081 0.44050 0.45454 0.46547 0.47719 0.48428 0.48445 0.49093 0.49330 0.50743 0.51046 0.52103 0.53503 0.54644 0.55386 0.56337 0.56559 0.59497 0.59527 0.60431 0.61416 0.61587 0.62575 0.63087 0.64751 0.65726 0.67169 0.68558 0.69903 0.70760 0.72945 0.74089 0.76141 0.79235 0.81038 0.82774 0.86347 0.88458 0.89958 0.91049 0.92230 0.93822 0.95736 0.96190 0.97785 0.99120 0.99825 1.00593 1.02460 1.02972 1.04521 1.05880 1.08638 1.10116 1.10432 1.13956 1.15200 1.16068 1.16714 1.17751 1.19321 1.20385 1.22536 1.25975 1.27135 1.27597 1.28938 1.30483 1.39003 1.42558 1.44183 1.45680 1.48165 1.51272 22.24979 22.44010 22.49214 22.52485 22.56302 22.57461 22.59511 22.61179 22.63773 22.64101 22.67005 22.68778 22.68903 22.71164 22.75335 22.76048 22.77450 22.79008 22.79479 22.82131 31.57264 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 N 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 -0.029618 0.139977 0.159085 0.082037 0.517202 0.206628 0.461372 0.446449 -0.080779 -0.043216 -0.821242 -0.494530 -0.483450 -0.348981 -0.472659 -0.340254 -0.476687 -0.828951 -0.228344 -0.285066 -0.247502 0.249153 0.243413 0.239685 0.255704 0.241871 0.262539 0.248159 0.230707 0.274387 0.230413 0.230311 0.228812 0.233374 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 N C C C C C C C C C C C C C C C C C C C C -0.029618 0.139977 0.159085 0.082037 0.517202 0.206628 0.461372 0.446449 -0.080779 -0.043216 -0.572088 -0.251117 -0.243764 -0.093278 -0.230788 -0.077715 -0.228528 -0.093444 0.001967 -0.056254 -0.014128 0.00000 -4.71119838e-01 -7.43323964e-01 -6.63507230e-04 4.32667344e+02 5.91245058e+00 2.49033694e+02 -2.52292329e-02 -8.17623991e-02 8.69225747e+01 -0.0004 0.0004 0.0004 6.9769 8.6859 11.3222 17.3101 72.0759 107.8398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4328 72.0746 107.8397 161.0067 195.3536 220.4198 273.6564 297.8438 314.6078 321.1347 330.2374 351.7001 373.8048 413.3752 435.7685 460.7689 485.1805 497.7780 515.6728 526.2912 528.9546 569.6778 573.0160 597.3376 599.2910 637.0430 662.6349 711.4486 718.5425 750.1791 759.4040 768.6605 774.2922 801.6918 843.1666 848.3367 853.5227 859.0636 876.0016 917.2250 938.5482 942.0130 967.5616 984.2050 991.3175 994.1967 995.9172 1016.0065 1042.6056 1045.2682 1054.9530 1070.6324 1125.4935 1154.1708 1175.9826 1181.8514 1199.5284 1212.9513 1248.0864 1255.8360 1274.4622 1295.1732 1321.2383 1335.8312 1366.5523 1386.4846 1392.6315 1402.6770 1411.9934 1427.5123 1439.0348 1446.5708 1468.5537 1480.3365 1488.9560 1490.3489 1506.7346 1555.5313 1572.9108 1579.3037 1610.1955 1622.7780 1635.2705 2978.7288 3063.5030 3113.9434 3117.7733 3121.4236 3123.7527 3127.1993 3136.5506 3146.1194 3148.0682 3160.9551 3171.2417 3255.0444 3.5246 4.0535 4.1247 4.8870 4.1684 5.0917 4.3682 4.2582 4.4256 2.8505 4.0737 1.4171 5.3492 2.9102 6.0957 5.0064 2.9876 6.8834 3.4684 4.1390 6.0715 5.2933 3.5125 3.3409 6.0725 6.0226 6.2903 3.2903 3.5567 5.7679 1.2934 6.0237 1.5577 1.9570 1.6849 4.8305 5.5494 2.4596 1.9444 1.4574 6.7113 1.8058 1.4460 1.3787 1.3688 1.4113 3.9575 2.0548 2.7352 1.6088 2.9048 1.8415 1.9145 1.4405 1.2224 1.1777 1.4885 2.0643 1.9314 1.9588 2.4070 2.5254 2.5652 4.4151 5.6144 1.3752 3.6384 3.6279 2.6443 2.9194 2.6064 3.8249 2.0626 3.5566 1.0508 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