Gaussian 09 GINC-KIMIK2079 CBGUSER 000219838 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2327999999998 0 1 AuxInfo=1/0/N:16,24,19,22,23,17,18,20,21,13,14,11,12,15,10,7,9,8,2,5,3,6,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:40NN2N2NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s4;;s1s3s7;s4s5s7;s1;s2s7;s3s5;s10;s10;s6;s12;s13;s14;s17s18;s15;s15;s20;s21;s22s23;s11;s4;s13;s14;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28726.inp" -scrdir="/scratch/" chk=000219838.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 000219838 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 10 10 11 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 2 8 10 11 8 12 6 9 26 9 12 15 29 8 9 11 13 14 25 16 17 27 18 28 20 21 30 31 32 19 33 19 34 35 22 36 23 37 24 38 24 39 40 1.3854 1.405 1.4433 1.3447 1.3731 1.3617 1.4102 1.405 1.0273 1.3663 1.3859 1.4516 1.0419 1.4439 1.42 1.4373 1.4044 1.4085 1.0793 1.4903 1.3972 1.0942 1.3948 1.0922 1.4102 1.4042 1.1019 1.1028 1.1024 1.3976 1.0901 1.3994 1.0899 1.0882 1.394 1.0879 1.3982 1.0858 1.4002 1.09 1.3968 1.0901 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 8 6 6 9 9 4 4 15 8 8 9 1 1 3 4 4 5 1 1 13 2 2 7 3 3 5 10 10 17 10 10 18 6 6 20 12 12 12 30 30 31 13 13 19 14 14 19 17 17 18 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 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 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 8 10 10 11 12 9 26 26 12 15 29 29 9 11 11 3 7 7 5 7 7 13 14 14 7 25 25 5 16 16 17 27 27 18 28 28 20 21 21 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40 109.8708 120.4159 129.7128 108.5579 114.8969 122.5156 112.0859 117.5705 118.8767 117.8934 108.8669 111.5289 116.3985 105.3641 138.2357 129.9797 106.1816 123.8378 118.8941 120.6722 120.2318 120.0031 119.2201 120.7768 110.0243 122.6192 127.3552 125.7542 117.9525 116.2932 119.0287 121.3324 119.6383 119.1519 120.579 120.2687 116.7927 122.6281 120.2887 112.0645 111.1168 110.8178 108.0676 107.8093 106.7451 120.6859 119.3027 120.0113 120.5343 119.5079 119.9578 119.8221 120.1315 120.0464 119.454 120.5465 119.9981 119.3422 121.3686 119.2881 120.5318 119.634 119.8338 120.6705 119.4181 119.9114 119.7076 120.074 120.2182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 2 2 10 10 2 2 8 8 1 1 12 12 8 8 9 9 26 26 6 6 26 26 12 12 9 9 4 4 29 29 9 9 11 11 8 8 11 11 8 8 9 9 1 1 14 14 1 1 13 13 3 3 3 5 5 5 10 10 27 27 10 10 28 28 6 6 21 21 6 6 20 20 13 13 33 33 14 14 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 8 8 8 8 10 10 10 10 11 11 8 8 12 12 6 6 6 6 9 9 9 9 9 9 12 12 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 11 3 7 3 7 13 14 13 14 7 25 1 7 5 16 15 29 15 29 5 7 5 7 4 7 3 16 20 21 20 21 1 3 1 3 4 5 4 5 2 25 2 25 17 27 17 27 18 28 18 28 30 31 32 30 31 32 19 33 19 33 19 34 19 34 22 36 22 36 23 37 23 37 18 35 18 35 17 35 17 35 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40 0.0498 -179.7075 -179.8967 -0.2606 -0.1688 179.4673 -169.4914 10.4207 10.8053 -169.2825 0.1877 -179.4255 179.6864 0.1072 -0.1799 179.9175 69.4805 -58.8116 -78.8406 152.8673 14.9051 -170.2471 161.6092 -23.543 174.1109 -0.7602 0.5177 -179.5783 -163.6239 22.5588 -36.601 149.5816 179.9775 -0.3583 0.3564 -179.9793 -174.0971 0.6819 5.3542 -179.8668 -0.3419 179.2482 -179.8323 -0.2421 -179.891 -0.1583 0.1983 179.9309 -179.9751 -0.2133 -0.0637 179.6982 7.5948 128.611 -112.8819 -172.317 -51.3008 67.2063 -0.1828 179.8694 -179.92 0.1321 -0.0891 179.9494 -179.8517 0.1868 -173.0825 6.4873 0.888 -179.5422 173.0066 -7.3696 -0.6012 179.0226 0.0334 -179.9473 179.9809 0.0001 0.1048 -179.9144 -179.9339 0.0469 -0.603 179.637 179.8249 0.0649 0.0272 179.9462 -179.6044 0.3145 0.0356 -179.7938 179.795 -0.0343 0.2567 -179.9142 -179.6618 0.1672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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= 15576 NPrTT= 80752 LenC2= 12837 LenP2D= 40175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.00D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00392 0.00945 0.00982 0.01110 0.01248 0.01412 0.01478 0.01668 0.01711 0.01745 0.01766 0.01828 0.01952 0.02002 0.02014 0.02023 0.02062 0.02074 0.02085 0.02091 0.02095 0.02102 0.02107 0.02109 0.02110 0.02119 0.02121 0.02125 0.02126 0.02133 0.02136 0.02963 0.03281 0.04672 0.07350 0.07536 0.13991 0.15002 0.15648 0.15957 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16016 0.16035 0.16074 0.16317 0.21975 0.21998 0.22005 0.22008 0.22329 0.22831 0.23478 0.23517 0.24193 0.24773 0.24786 0.25003 0.25093 0.25111 0.25850 0.26066 0.28356 0.31483 0.33288 0.33407 0.33448 0.33485 0.34357 0.34570 0.34805 0.34810 0.34818 0.34869 0.35022 0.35089 0.35184 0.35378 0.35514 0.36156 0.36363 0.38253 0.40420 0.40708 0.41168 0.41480 0.41692 0.41821 0.41963 0.42323 0.43632 0.43930 0.44814 0.44891 0.44971 0.45320 0.45945 0.45953 0.46035 0.46363 0.47649 0.48791 0.50835 0.51670 0.54551 0.55513 0.58881 RFO step: Lambda=-1.31027118D-07. 1 2 0.00094805 0.00000062 0.00000266 0.00000264 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 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 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 2.66530 2.63683 2.71442 2.55936 2.58766 2.57801 2.65307 2.61810 1.92878 2.57512 2.60670 2.69716 1.93922 2.70635 2.70483 2.70683 2.67891 2.67809 2.05808 2.84821 2.66688 2.06436 2.66383 2.06357 2.68546 2.67901 2.07833 2.08710 2.08813 2.67066 2.07052 2.67348 2.07035 2.06986 2.66263 2.07310 2.66897 2.06823 2.67550 2.07101 2.67096 2.07128 2.06895 1.93279 2.07360 2.27679 1.85150 1.98902 2.13191 2.02932 2.09608 2.07368 2.07750 1.95529 2.01328 2.01448 1.84085 2.42785 2.23917 1.85767 2.18633 2.05667 2.12531 2.10085 2.10229 2.07486 2.10603 1.94196 2.06812 2.27310 2.20182 2.05547 2.02589 2.07842 2.08655 2.11822 2.08301 2.08105 2.11913 2.05988 2.13359 2.08845 1.92432 1.92305 1.92550 1.91457 1.91035 1.86514 2.10982 2.07818 2.09519 2.10607 2.08147 2.09565 2.08302 2.10054 2.09962 2.09423 2.09163 2.09731 2.08959 2.09218 2.10128 2.10567 2.08269 2.09483 2.11000 2.07981 2.09336 2.07842 2.10189 2.10287 0.00103 3.14068 -3.13718 0.00017 0.00665 -3.13919 3.12892 -0.01198 -0.01506 3.12722 -0.00185 3.13776 -3.13906 0.00751 0.00107 3.13957 1.71660 -0.70660 -1.66752 2.19245 -0.03415 3.07891 -2.92418 0.18888 3.13438 0.02090 -0.01537 3.12926 -2.94903 0.24695 -0.54858 2.64740 -3.13931 -0.00179 -0.00123 3.13628 -3.12528 -0.01293 0.02149 3.13384 0.00197 -3.13735 3.13870 -0.00062 -3.14098 0.00101 -0.00009 -3.14129 3.14106 -0.00017 0.00016 -3.14107 0.02401 2.13979 -2.08811 -3.12036 -1.00457 1.05071 0.00009 3.14117 3.14128 -0.00083 -0.00022 3.14131 3.14100 -0.00066 -3.09312 0.04563 -0.00446 3.13429 3.08649 -0.07301 0.00015 3.12384 -0.00015 3.14137 -3.14123 0.00029 0.00022 -3.14130 -3.14131 0.00036 0.00700 -3.13624 -3.13175 0.00821 0.00169 3.13688 -3.12190 0.01329 -0.00513 3.13899 3.13812 -0.00096 0.00076 3.13984 -3.13437 0.00470 -0.00012 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00014 -0.00005 -0.00004 0.00001 0.00004 -0.00005 -0.00004 -0.00004 0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00005 -0.00001 -0.00005 0.00016 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00028 0.00028 -0.00034 -0.00028 -0.00034 -0.00027 0.00026 0.00018 0.00026 0.00018 -0.00017 -0.00010 0.00008 0.00001 0.00012 0.00010 0.00183 0.00177 0.00123 0.00117 -0.00068 -0.00055 -0.00003 0.00010 0.00023 0.00010 -0.00018 -0.00016 -0.00049 -0.00048 -0.00052 -0.00051 -0.00013 -0.00007 0.00017 0.00023 -0.00012 0.00001 -0.00056 -0.00042 0.00001 -0.00008 0.00041 0.00033 -0.00007 -0.00010 0.00001 -0.00002 0.00007 0.00004 -0.00001 -0.00004 -0.00174 -0.00186 -0.00191 -0.00176 -0.00188 -0.00193 0.00000 0.00002 0.00004 0.00005 0.00000 0.00004 0.00003 0.00006 0.00003 -0.00002 0.00002 -0.00003 -0.00006 -0.00011 -0.00004 -0.00010 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00006 0.00003 -0.00001 0.00008 0.00004 0.00001 0.00003 0.00007 0.00009 -0.00006 -0.00004 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00031 0.00006 0.00003 -0.00008 -0.00007 -0.00005 -0.00036 -0.00001 -0.00003 -0.00001 0.00009 -0.00016 -0.00010 -0.00007 0.00002 0.00011 -0.00002 0.00001 0.00002 -0.00001 0.00006 0.00000 0.00005 -0.00001 0.00004 0.00003 0.00001 0.00004 -0.00001 0.00005 0.00001 0.00005 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 0.00006 0.00002 0.00004 0.00002 0.00002 0.00007 0.00015 -0.00022 0.00005 -0.00002 0.00005 0.00032 0.00000 -0.00002 0.00024 0.00006 0.00021 -0.00010 -0.00002 0.00012 -0.00007 -0.00006 0.00013 0.00000 -0.00004 0.00004 -0.00010 0.00006 0.00004 -0.00005 0.00017 -0.00013 -0.00003 0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00007 -0.00009 0.00010 -0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00024 0.00015 -0.00016 -0.00037 -0.00005 -0.00027 0.00103 0.00094 0.00091 0.00082 -0.00001 -0.00015 -0.00035 -0.00010 0.00032 0.00023 0.00055 -0.00018 0.00225 0.00152 -0.00049 -0.00031 -0.00229 -0.00211 0.00002 -0.00016 -0.00020 -0.00011 -0.00046 -0.00064 0.00024 0.00005 -0.00001 -0.00022 0.00035 0.00014 0.00016 0.00034 -0.00037 -0.00019 -0.00021 -0.00006 0.00028 0.00044 -0.00016 -0.00037 -0.00006 -0.00028 0.00015 0.00005 0.00006 -0.00004 -0.00099 -0.00113 -0.00117 -0.00108 -0.00121 -0.00126 0.00002 0.00003 0.00024 0.00025 -0.00002 0.00003 0.00009 0.00013 -0.00018 -0.00015 0.00000 0.00002 0.00017 0.00002 -0.00002 -0.00016 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00004 -0.00007 -0.00008 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00015 0.00015 -0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 2.66499 2.63689 2.71445 2.55928 2.58760 2.57796 2.65271 2.61809 1.92875 2.57512 2.60679 2.69700 1.93912 2.70628 2.70485 2.70695 2.67889 2.67810 2.05810 2.84820 2.66694 2.06436 2.66389 2.06356 2.68549 2.67904 2.07834 2.08714 2.08811 2.67071 2.07053 2.67353 2.07036 2.06988 2.66265 2.07313 2.66902 2.06827 2.67556 2.07103 2.67100 2.07129 2.06898 1.93286 2.07375 2.27657 1.85156 1.98900 2.13196 2.02964 2.09607 2.07366 2.07774 1.95534 2.01348 2.01438 1.84083 2.42797 2.23911 1.85761 2.18646 2.05667 2.12527 2.10090 2.10219 2.07491 2.10608 1.94192 2.06829 2.27297 2.20180 2.05553 2.02585 2.07841 2.08656 2.11822 2.08299 2.08105 2.11914 2.05991 2.13356 2.08846 1.92434 1.92300 1.92557 1.91448 1.91045 1.86510 2.10981 2.07817 2.09520 2.10606 2.08147 2.09566 2.08302 2.10054 2.09962 2.09422 2.09163 2.09733 2.08959 2.09215 2.10130 2.10567 2.08271 2.09480 2.10999 2.07982 2.09336 2.07842 2.10190 2.10286 0.00128 3.14083 -3.13734 -0.00021 0.00659 -3.13945 3.12994 -0.01105 -0.01415 3.12804 -0.00186 3.13762 -3.13941 0.00741 0.00139 3.13980 1.71715 -0.70678 -1.66528 2.19397 -0.03464 3.07860 -2.92648 0.18676 3.13440 0.02075 -0.01557 3.12915 -2.94948 0.24631 -0.54835 2.64745 -3.13932 -0.00201 -0.00089 3.13642 -3.12513 -0.01259 0.02112 3.13366 0.00175 -3.13741 3.13898 -0.00018 -3.14114 0.00063 -0.00016 -3.14157 3.14121 -0.00012 0.00022 -3.14111 0.02301 2.13866 -2.08928 -3.12144 -1.00579 1.04946 0.00010 3.14120 3.14152 -0.00057 -0.00024 3.14133 3.14109 -0.00052 -3.09330 0.04548 -0.00446 3.13432 3.08666 -0.07298 0.00013 3.12367 -0.00012 3.14140 -3.14121 0.00031 0.00018 -3.14133 -3.14139 0.00028 0.00703 -3.13623 -3.13174 0.00818 0.00170 3.13688 -3.12175 0.01344 -0.00517 3.13895 3.13810 -0.00096 0.00079 3.13985 -3.13434 0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000019 0.004279 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.199145e-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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 10 10 11 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 2 8 10 11 8 12 6 9 26 9 12 15 29 8 9 11 13 14 25 16 17 27 18 28 20 21 30 31 32 19 33 19 34 35 22 36 23 37 24 38 24 39 40 1.4104 1.3954 1.4364 1.3544 1.3693 1.3642 1.4039 1.3854 1.0207 1.3627 1.3794 1.4273 1.0262 1.4321 1.4313 1.4324 1.4176 1.4172 1.0891 1.5072 1.4113 1.0924 1.4096 1.092 1.4211 1.4177 1.0998 1.1044 1.105 1.4133 1.0957 1.4147 1.0956 1.0953 1.409 1.097 1.4124 1.0945 1.4158 1.0959 1.4134 1.0961 1.0948 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 8 1 8 6 6 9 9 4 4 15 8 8 9 1 1 3 4 4 5 1 1 13 2 2 7 3 3 5 10 10 17 10 10 18 6 6 20 12 12 12 30 30 31 13 13 19 14 14 19 17 17 18 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 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 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 8 10 10 11 12 9 26 26 12 15 29 29 9 11 11 3 7 7 5 7 7 13 14 14 7 25 25 5 16 16 17 27 27 18 28 28 20 21 21 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40 110.7406 118.8086 130.4506 106.0832 113.9627 122.1495 116.2714 120.0963 118.8134 119.0318 112.0298 115.3522 115.4211 105.4731 139.1053 128.2953 106.4367 125.2675 117.8384 121.7712 120.37 120.4526 118.8805 120.6669 111.2662 118.4946 130.2391 126.1553 117.7698 116.0748 119.0847 119.5504 121.365 119.3477 119.2352 121.4171 118.0226 122.2454 119.6591 110.2553 110.1827 110.3228 109.6969 109.4552 106.8649 120.8836 119.0711 120.0453 120.6686 119.2595 120.0719 119.3485 120.352 120.2995 119.9907 119.8418 120.1673 119.7246 119.8729 120.3946 120.6457 119.3291 120.0251 120.8942 119.1643 119.9404 119.0846 120.4297 120.4855 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 2 2 10 10 2 2 8 8 1 1 12 12 8 8 9 9 26 26 6 6 26 26 12 12 9 9 4 4 29 29 9 9 11 11 8 8 11 11 8 8 9 9 1 1 14 14 1 1 13 13 3 3 3 5 5 5 10 10 27 27 10 10 28 28 6 6 21 21 6 6 20 20 13 13 33 33 14 14 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 8 8 8 8 10 10 10 10 11 11 8 8 12 12 6 6 6 6 9 9 9 9 9 9 12 12 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 11 3 7 3 7 13 14 13 14 7 25 1 7 5 16 15 29 15 29 5 7 5 7 4 7 3 16 20 21 20 21 1 3 1 3 4 5 4 5 2 25 2 25 17 27 17 27 18 28 18 28 30 31 32 30 31 32 19 33 19 33 19 34 19 34 22 36 22 36 23 37 23 37 18 35 18 35 17 35 17 35 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 0.0592 179.948 -179.7474 0.0096 0.3807 -179.8623 179.2738 -0.6867 -0.863 179.1766 -0.1062 179.7805 -179.8551 0.4304 0.0612 179.8844 98.3541 -40.4854 -95.5421 125.6184 -1.9567 176.4086 -167.5434 10.8218 179.5869 1.1977 -0.8806 179.2935 -168.9667 14.1495 -31.4315 151.6847 -179.8689 -0.1025 -0.0707 179.6957 -179.0656 -0.7411 1.2314 179.556 0.1127 -179.7569 179.8343 -0.0353 -179.965 0.0577 -0.0053 -179.9826 179.9695 -0.0097 0.0091 -179.9701 1.3754 122.6012 -119.6398 -178.7835 -57.5578 60.2013 0.005 179.9758 179.9818 -0.0473 -0.0127 179.9838 179.966 -0.0375 -177.2227 2.6146 -0.2556 179.5817 176.8431 -4.183 0.0087 178.9827 -0.0085 179.987 -179.9791 0.0165 0.0124 -179.9831 -179.984 0.0204 0.4009 -179.6931 -179.4358 0.4702 0.0969 179.7299 -178.8716 0.7614 -0.2938 179.8506 179.8008 -0.0547 0.0438 179.8993 -179.5863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2327999999998 AuxInfo=1/0/N:16,24,19,22,23,17,18,20,21,13,14,11,12,15,10,7,9,8,2,5,3,6,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:40NN2N2NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s4;;s1s3s7;s4s5s7;s1;s2s7;s3s5;s10;s10;s6;s12;s13;s14;s17s18;s15;s15;s20;s21;s22s23;s11;s4;s13;s14;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.385398 0.000000 2.517637 3.626796 0.000000 4.730546 4.482632 4.243968 0.000000 4.134897 4.616197 2.445519 2.386601 0.000000 6.021777 5.867243 5.133076 1.410247 2.840139 0.000000 2.278098 2.279863 2.485602 2.454757 2.415933 3.755759 0.000000 1.405023 2.284001 1.373072 3.736774 2.752237 4.901738 1.443916 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0.79561 0.00283 0.11675 0.22041 1.17438 0.81412 0.75582 0.51516 0.91276 0.91769 0.79144 0.06067 0.08395 0.17730 1.17438 0.81414 0.75596 0.51931 0.92591 0.89938 0.79743 0.15500 -0.00017 0.20662 1.17430 0.81413 0.74809 0.53682 0.87197 0.88647 0.88841 0.11905 0.19831 0.19220 1.17429 0.81414 0.74901 0.49832 0.90161 0.87292 0.87713 0.18644 0.14399 0.14425 1.17440 0.81414 0.75773 0.50218 0.88522 0.87259 0.85968 0.16386 0.10607 0.06893 1.17440 0.81412 0.75696 0.51023 0.87178 0.87916 0.86558 0.04153 0.16912 0.13914 1.17436 0.81418 0.75286 0.51195 0.88290 0.86716 0.88063 0.12623 0.07276 0.17950 0.51680 0.21749 0.49462 0.19480 0.50636 0.18550 0.51093 0.20545 0.48987 0.20841 0.50747 0.24664 0.50546 0.24884 0.50641 0.25419 0.51825 0.25048 0.51830 0.24883 0.51910 0.24779 0.51819 0.24956 0.52011 0.24325 0.51896 0.25206 0.51890 0.25251 0.51933 0.24802 0.8575 -0.0504 -0.0755 0.8622 -129.2551 -128.9089 -139.3043 -2.2378 2.7746 1.2142 3.2343 3.5805 -6.8148 -2.2378 2.7746 1.2142 -79.0965 4.4786 -89.6061 2.0623 -19.7859 -94.7078 15.6894 8.2537 -26.8397 -18.0837 -11193.6885 -1479.5065 -1099.6467 -128.3880 -89.3368 228.6692 -112.1224 -125.0225 -120.6730 -2151.4792 -2231.4667 -396.5868 -87.7779 3.6940 131.1157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2327999999998 AuxInfo=1/0/N:16,24,19,22,23,17,18,20,21,13,14,11,12,15,10,7,9,8,2,5,3,6,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:40NN2N2NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s4;;s1s3s7;s4s5s7;s1;s2s7;s3s5;s10;s10;s6;s12;s13;s14;s17s18;s15;s15;s20;s21;s22s23;s11;s4;s13;s14;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410414 0.000000 2.488022 3.640902 0.000000 4.725651 4.526121 4.226810 0.000000 4.114546 4.643183 2.446287 2.353644 0.000000 5.999558 5.910086 5.080446 1.403946 2.769223 0.000000 2.264710 2.300714 2.488116 2.460976 2.424439 3.756434 0.000000 1.395352 2.308718 1.369333 3.716294 2.737641 4.859319 1.432138 0.000000 3.589278 3.724235 2.842586 1.385441 1.362696 2.441431 1.431333 2.420665 0.000000 1.436410 2.450525 3.175940 6.137575 5.270926 7.376277 3.681181 2.571191 4.942554 0.000000 2.209507 1.354354 3.609438 3.252527 3.837469 4.653232 1.432393 2.279765 2.683293 3.562719 0.000000 3.641073 4.555532 1.364224 3.616050 1.379405 4.148371 2.751413 2.292071 2.360420 4.511712 4.136494 0.000000 2.477296 3.751769 3.033151 6.779818 5.434204 7.876277 4.431145 3.064429 5.458978 1.417619 4.683263 4.375847 0.000000 2.457246 2.800588 4.571965 7.101076 6.540058 8.418673 4.663108 3.802645 6.034965 1.417182 4.132800 5.886398 2.463218 0.000000 6.852124 6.771942 5.842773 2.439890 3.532707 1.427276 4.658830 5.706517 3.374794 8.205418 5.528368 4.843217 8.660718 9.255793 0.000000 4.937993 5.986546 2.459432 4.801025 2.449919 4.989724 4.257906 3.682379 3.711297 5.560638 5.640999 1.507209 5.077404 6.975406 5.506299 0.000000 3.758557 4.888765 4.376332 8.189075 6.807292 9.285136 5.822615 4.472864 6.870162 2.438500 5.958610 5.683147 1.411252 2.826496 10.056711 6.203197 0.000000 3.746043 4.210194 5.545432 8.453980 7.710787 9.744677 5.999214 5.003150 7.331687 2.440017 5.540192 6.903532 2.831125 1.409640 10.568226 7.819783 2.441042 0.000000 4.262202 5.083944 5.476780 8.942492 7.836126 10.140775 6.496359 5.283770 7.700808 2.825895 6.326519 6.828447 2.456911 2.454190 10.938140 7.497526 1.413254 1.414746 0.000000 8.087809 8.109411 6.797594 3.716328 4.400767 2.441812 5.922561 6.860213 4.555266 9.403015 6.884911 5.637177 9.734295 10.521576 1.421084 5.979173 11.114818 11.803561 12.082557 0.000000 6.808229 6.609785 6.099841 2.880682 4.105884 2.491198 4.743890 5.812833 3.724905 8.141061 5.407641 5.294458 8.686575 9.091016 1.417669 6.081768 10.054463 10.402042 10.846129 2.454200 0.000000 9.108881 9.121405 7.816439 4.886447 5.519612 3.737055 7.001828 7.907387 5.694074 10.397241 7.916595 6.668612 10.704952 11.503275 2.450821 6.903647 12.061968 12.768713 13.033999 1.409004 2.826935 0.000000 8.005415 7.829918 7.225969 4.290515 5.292331 3.769569 6.046976 7.027636 5.061242 9.282984 6.682522 6.387449 9.772576 10.223408 2.447470 6.996540 11.103450 11.497961 11.908685 2.821181 1.412360 2.438801 0.000000 9.085066 9.010814 8.019190 5.129736 5.911599 4.266649 7.067946 7.993575 5.917457 10.355584 7.841900 7.011690 10.734725 11.380169 2.841067 7.378384 12.068830 12.640490 12.965730 2.454285 2.458141 1.415812 1.413412 0.000000 3.236625 2.104229 4.652528 3.340934 4.520569 4.709681 2.292014 3.351333 3.219623 4.510931 1.089091 5.041613 5.711538 4.866739 5.540787 6.546532 6.939996 6.269227 7.188046 6.928734 5.330565 7.924253 6.583414 7.787590 0.000000 4.847748 4.351025 4.843748 1.020667 3.275523 2.069142 2.678973 4.081153 2.092700 6.283145 3.003437 4.440066 7.105839 7.078277 3.018245 5.718643 8.494110 8.470623 9.107841 4.320683 3.248211 5.433433 4.632299 5.573013 2.771429 0.000000 2.699792 4.101651 2.259397 6.340245 4.704875 7.306746 4.178869 2.746781 4.967847 2.174980 4.761643 3.513855 1.092413 3.447325 8.055924 4.045353 2.188571 3.923435 3.452858 9.032906 8.176653 9.996084 9.239208 10.102313 5.841910 6.807331 0.000000 2.661786 2.411354 5.066869 6.926482 6.737245 8.298520 4.596332 4.053603 6.022804 2.170826 3.752406 6.292291 3.444795 1.091992 9.142023 7.523043 3.918331 2.187307 3.451057 10.467515 8.911999 11.446666 10.056484 11.272849 4.282385 6.751000 4.336779 0.000000 6.157083 6.246080 4.925560 2.026059 2.548000 1.026189 4.016568 4.922817 2.639059 7.468025 5.077750 3.855442 7.826547 8.594686 2.084336 4.491299 9.216404 9.870615 10.157502 2.621301 3.337047 4.011268 4.509730 4.790624 5.278012 2.788741 7.167418 8.573139 0.000000 4.953772 6.168849 2.529809 5.712410 3.373039 6.028158 4.774732 3.890911 4.507687 5.291239 6.060012 2.151515 4.551837 6.698615 6.555279 1.099807 5.514570 7.372086 6.873987 7.059527 7.041194 7.942747 7.931269 8.355818 7.049672 6.576537 3.465965 7.382469 5.555615 0.000000 5.603982 6.578727 3.201571 4.950759 2.730311 4.957790 4.740169 4.324960 4.020606 6.277469 6.135768 2.154096 5.819883 7.680105 5.185580 1.104447 6.931049 8.539550 8.222913 5.523489 5.680196 6.272994 6.414914 6.695112 6.977379 5.927448 4.798689 8.196977 4.525829 1.802270 0.000000 5.586634 6.569202 3.186170 4.976322 2.751231 4.969793 4.745172 4.314366 4.042889 6.248820 6.137745 2.156276 5.787371 7.647536 5.598491 1.104989 6.892110 8.500871 8.181498 5.905361 6.402018 6.918150 7.348191 7.589919 6.985460 5.895933 4.770612 8.167656 4.276245 1.800033 1.774520 0.000000 4.640156 5.864603 4.766747 8.816257 7.207209 9.816357 6.546733 5.139065 7.456857 3.428689 6.848477 5.968168 2.166742 3.922155 10.551021 6.225778 1.095670 3.436527 2.179074 11.519112 10.603672 12.440225 11.608041 12.493422 7.867933 9.215047 2.512343 5.013950 9.666097 5.388841 6.929202 6.889320 0.000000 4.622119 4.837473 6.585887 9.250780 8.677447 10.579771 6.824756 5.946158 8.202142 3.430587 6.191619 7.935204 3.926696 2.167269 11.406574 8.895009 3.436384 1.095580 2.180628 12.680543 11.184863 13.638465 12.273031 13.462546 6.791917 9.176523 5.018978 2.514452 10.754787 8.465077 9.608311 9.568240 4.346027 0.000000 5.357512 6.150792 6.481224 10.032841 8.873072 11.220514 7.589663 6.361739 8.781472 3.921216 7.410389 7.816984 3.448472 3.445916 12.008918 8.385128 2.182068 2.182852 1.095320 13.137618 11.909672 14.075714 12.949037 13.999913 8.252441 10.202879 4.359396 4.358308 11.217988 7.681724 9.101879 9.057660 2.515319 2.516339 0.000000 8.382744 8.474649 6.944559 4.040530 4.509948 2.655975 6.230639 7.106335 4.814367 9.677078 7.265216 5.711411 9.941870 10.838011 2.185059 5.914584 11.314873 12.102115 12.328669 1.097035 3.447969 2.177685 3.918201 3.447710 7.356708 4.677054 9.192633 10.825394 2.437119 7.009539 5.544128 5.638994 11.674452 13.004458 13.375613 0.000000 6.029495 5.711505 5.665641 2.559492 3.973488 2.737627 4.057906 5.181007 3.306297 7.363734 4.534104 5.081212 8.024645 8.219797 2.180192 6.080014 9.378500 9.543853 10.073470 3.446272 1.094458 3.921275 2.181001 3.449310 4.404829 2.742575 7.624978 7.977204 3.673282 6.958680 5.798830 6.515015 10.003402 10.278270 11.139260 4.352596 0.000000 10.069392 10.136807 8.635560 5.845794 6.322530 4.607868 7.971633 8.825706 6.622390 11.337102 8.937507 7.420439 11.574486 12.481934 3.440193 7.483759 12.918641 13.729591 13.940199 2.167744 3.922843 1.095933 3.434998 2.181377 8.965444 6.413927 10.813792 12.460155 4.717447 8.516056 6.805881 7.397519 13.241747 14.622704 14.970856 2.497131 5.017159 0.000000 8.229783 7.983856 7.663198 4.942874 5.965185 4.655256 6.429653 7.380189 5.632360 9.457085 6.912107 6.964304 9.995973 10.306971 3.436252 7.634057 11.282338 11.555600 12.011799 3.917229 2.169081 3.434938 1.096073 2.178422 6.762082 5.174866 9.537595 10.098547 5.461111 8.494929 7.035462 8.101169 11.817030 12.278439 13.032087 5.014252 2.500302 4.345489 0.000000 10.027486 9.955462 8.957298 6.202241 6.921651 5.361335 8.071265 8.959454 6.958875 11.265572 8.815761 7.960663 11.620250 12.275833 3.935909 8.248486 12.926878 13.513225 13.823085 3.446393 3.450188 2.184808 2.183239 1.094842 8.745858 6.620004 10.985063 12.171103 5.867700 9.190505 7.485799 8.487140 13.327620 14.325996 14.840516 4.352020 4.353938 2.518716 2.515910 0.000000 0.6583046 0.0978024 0.0914638 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= 252 253 253 254 254 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 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 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= 15576 NPrTT= 80752 LenC2= 12607 LenP2D= 39402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.20D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 252 252 253 253 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1022.27676194752 -1022.31908529942 -0.042323351893 -1022.55608374294 -0.236998443519 -1022.58498556584 -0.028901822908 -1022.63328431505 -0.048298749204 -1022.63766509628 -0.004380781232 -1022.63838305136 -0.000717955078 -1022.63844507762 -0.000062026259 -1022.63845926647 -0.000014188852 -1022.63834694762 0.000112318848 -1022.63835476481 -0.000007817189 -1022.63835279353 0.000001971284 -1022.63835511681 -0.000002323281 -1022.63835517238 -0.000000055569 -1022.63835517351 -0.000000001135 -1022.63835517377 -0.000000000256 -1022.63835517383 -0.000000000063 -1022.63835517383 -0.000000000002 -1022.63835517 18 1.018099418054e+03 -6.070469147500e+03 2.183701457480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 3.37346825e-01 -1.98284363e-02 -2.97231878e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007520723 -0.014371900 -0.005460963 -0.012498453 0.021187004 0.008131369 -0.008048601 0.004441864 0.001252843 -0.003865564 0.011936939 -0.008839339 0.000051279 0.001002174 0.003879195 0.001253094 -0.019445691 -0.010019528 -0.013259877 0.002091666 -0.002679947 0.011254395 -0.002216779 0.001100481 0.005248373 -0.007490007 0.001074358 0.013159748 0.004539973 0.006324843 0.005914545 -0.016397799 -0.008683832 0.002341265 0.011969665 0.005532229 0.007790233 -0.011162471 -0.001108597 0.006682340 0.008123753 0.005925988 -0.005218246 -0.005309337 0.017817185 0.000543536 -0.010535511 -0.008264875 -0.002790722 -0.007106995 -0.003884272 -0.006267218 0.006470344 0.000338440 -0.010925093 -0.000839451 -0.004315877 -0.000831619 -0.001421003 0.002635471 -0.004665130 0.002006336 0.003568351 0.007297383 -0.006635747 -0.002409104 -0.002405147 0.007174807 -0.005802444 0.007112858 0.003203550 -0.008969914 -0.002824175 0.007655430 0.004115593 -0.003824340 -0.005349675 0.003857283 0.001956644 0.003175950 0.001088097 0.002644837 -0.001083029 0.000631044 0.002033581 0.011123821 0.001316741 -0.001221880 0.002972071 0.001988247 0.001917011 0.001159973 0.001000219 0.001400711 -0.001013265 0.002217025 -0.000868567 -0.003213511 -0.001408456 -0.002149383 0.003040818 0.000343088 -0.004646650 -0.000422497 -0.001823772 0.000438998 -0.003933159 0.004491425 -0.005465431 0.002765225 0.002026842 0.003038534 -0.002497341 -0.000714900 -0.001038885 0.003018784 -0.002265868 0.003214897 0.001385018 -0.004004670 0.021187004 0.006489272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1022.64754591185 -1022.64765914738 -0.000113235534 -1022.64766034090 -0.000001193520 -1022.64777443872 -0.000114097818 -1022.64778038822 -0.000005949497 -1022.64777739965 0.000002988568 -1022.64778120275 -0.000003803101 -1022.64778127708 -0.000000074330 -1022.64778127801 -0.000000000924 -1022.64778127815 -0.000000000142 -1022.64778127811 0.000000000037 -1022.64778128 11 1.017697462781e+03 -6.025637786001e+03 2.161536280449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.092694 -14.075070 -14.052992 -14.043319 -14.008391 -14.005245 -10.009335 -9.988090 -9.984091 -9.956631 -9.950604 -9.949139 -9.935297 -9.908118 -9.907337 -9.906547 -9.905930 -9.905580 -9.905484 -9.904839 -9.902775 -9.902638 -9.898192 -9.892657 -0.982869 -0.956259 -0.907750 -0.835592 -0.805786 -0.795174 -0.760986 -0.759394 -0.733792 -0.679861 -0.676325 -0.675042 -0.670329 -0.661335 -0.615362 -0.591629 -0.582758 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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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15925 0.83090 0.83127 0.75923 1.00248 0.96749 1.08398 0.17051 0.14981 0.32660 1.16007 0.83000 0.91289 0.81868 1.02873 0.91493 0.87323 0.09310 0.14901 0.22043 1.15972 0.83030 0.88306 0.75357 1.05544 0.94660 0.94051 0.16515 0.06126 0.27804 1.15908 0.83121 0.81679 0.73721 0.91118 1.04894 1.14545 0.14740 0.23830 0.36460 1.15966 0.83040 0.87734 0.74004 1.09154 0.95415 0.91032 0.24126 0.07606 0.20750 1.15920 0.83107 0.82511 0.77807 0.90406 0.99882 1.16591 0.16409 0.16523 0.38232 1.17417 0.81397 0.74242 0.45421 0.90469 0.89521 0.87457 -0.03912 -0.00903 0.18690 1.17428 0.81401 0.76548 0.28199 0.85966 0.87617 0.85427 0.06614 0.01641 0.15530 1.17439 0.81396 0.77613 0.23899 0.88321 0.87489 0.79664 0.04552 0.07860 0.12068 1.17437 0.81408 0.76614 0.30879 0.79796 0.93381 0.84735 -0.07544 -0.08865 0.11866 1.17431 0.81409 0.75824 0.55349 0.85513 0.91470 0.84689 0.12454 0.17203 0.21716 1.17451 0.81411 0.78401 0.33870 0.84033 0.89196 0.78133 0.20011 -0.01520 0.15343 1.17435 0.81406 0.75226 0.55658 0.94127 0.89208 0.79498 0.07016 0.16892 0.19029 1.17435 0.81407 0.75123 0.55381 0.90643 0.90295 0.81554 0.05467 0.20428 0.22485 1.17445 0.81407 0.77324 0.31921 0.85104 0.90539 0.80165 -0.05063 -0.05115 0.00882 1.17418 0.81429 0.72765 0.70584 0.94982 0.87367 0.91685 0.22406 0.16333 0.20257 1.17441 0.81412 0.75475 0.53676 0.90715 0.89713 0.80022 -0.01253 0.13462 0.22061 1.17442 0.81414 0.75519 0.52851 0.91718 0.89226 0.79479 0.05824 0.09420 0.17520 1.17441 0.81417 0.75533 0.53195 0.92986 0.87631 0.79854 0.14265 0.03287 0.19056 1.17433 0.81417 0.74669 0.54194 0.87620 0.88755 0.86774 0.11090 0.18602 0.21370 1.17433 0.81417 0.74836 0.51887 0.90707 0.87659 0.84899 0.15522 0.14732 0.15429 1.17443 0.81417 0.75748 0.51302 0.88873 0.88038 0.83033 0.13613 0.10031 0.10443 1.17443 0.81414 0.75661 0.52135 0.87454 0.88670 0.83724 0.01636 0.15774 0.17032 1.17439 0.81422 0.75204 0.52282 0.89113 0.86894 0.85243 0.14013 0.05569 0.19204 0.51284 0.22322 0.49272 0.18216 0.50632 0.17815 0.51063 0.20328 0.49162 0.19903 0.50834 0.24842 0.50500 0.25105 0.50548 0.25823 0.51574 0.25805 0.51581 0.25613 0.51575 0.25553 0.51471 0.26104 0.51467 0.24518 0.51630 0.26008 0.51624 0.26111 0.51581 0.25657 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 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281524 -0.001073 -0.073653 -0.400154 -0.088274 -0.373888 0.002010 0.136296 0.196986 0.402932 -0.430585 0.036720 -0.354945 -0.402179 0.453891 -0.752273 -0.227233 -0.204127 -0.246645 -0.419236 -0.345217 -0.199402 -0.209421 -0.263815 0.263938 0.325124 0.315529 0.286090 0.309356 0.243240 0.243945 0.236291 0.226206 0.228064 0.228725 0.224253 0.240143 0.223623 0.222655 0.227627 0.00000 3.92317541e-01 -6.81447859e-02 3.87809603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9972 -0.1732 0.9857 1.4128 -132.6880 -130.1001 -137.3564 -1.4893 3.4466 2.1253 0.6935 3.2814 -3.9749 -1.4893 3.4466 2.1253 -84.1689 0.0696 -66.5247 11.8608 -19.2954 -77.3712 16.2683 7.0045 -21.4217 -27.7593 -12315.4837 -1512.6561 -846.0940 -168.8677 -102.5185 172.1312 -138.3628 1.3123 -146.7108 -2382.2112 -2428.6014 -362.7574 -74.7430 17.3457 105.2090 0 -1022.6477813 9.064E-9 3.211E-5 0.5155752,2.4396595,-2.9552347,-1.1072686,2.562499,1.5801074 C01 [X(C18H16N6)] 0.3923175 -0.0681448 0.3878096 @ 0.000025169 0.000150498 0.000077091 -0.000017427 -0.000109598 -0.000041628 -0.000010806 0.000016594 0.000025929 0.000063946 -0.000052731 0.000041132 0.000021870 0.000004371 0.000019513 -0.000103176 0.000040539 -0.000053511 -0.000031536 0.000054867 -0.000047891 0.000086885 -0.000075548 -0.000010284 0.000062094 -0.000048525 0.000044325 0.000003952 -0.000012340 -0.000023645 -0.000042857 0.000003181 0.000022765 -0.000058975 0.000027851 -0.000053916 0.000027360 -0.000013300 0.000014934 0.000005103 0.000029085 0.000001883 -0.000025898 -0.000024692 0.000059669 -0.000011172 -0.000037783 0.000014828 -0.000008232 -0.000002188 -0.000006084 -0.000008843 0.000010670 0.000005716 -0.000014090 -0.000000108 -0.000009973 -0.000008665 -0.000001358 -0.000002430 0.000005044 0.000002219 0.000003827 0.000004579 -0.000020754 0.000008820 -0.000008060 0.000009694 -0.000012669 0.000015030 -0.000002462 -0.000009417 0.000005273 0.000013832 -0.000006623 0.000009039 -0.000006908 -0.000052484 0.000008631 0.000007487 -0.000004789 0.000006128 -0.000001333 -0.000002252 0.000000523 0.000038138 -0.000000940 -0.000004209 0.000005009 0.000005887 0.000001223 0.000005026 -0.000002777 0.000011674 0.000004103 -0.000000157 0.000000675 -0.000005399 -0.000001177 -0.000000788 0.000012409 -0.000002973 -0.000007449 0.000001628 -0.000002658 -0.000000906 -0.000014567 0.000009961 -0.000015977 0.000002551 0.000001383 0.000005106 -0.000007708 0.000000178 0.000001920 0.000001488 -0.000003803 0.000007847 -0.000003939 -0.000005761 300.2327999999998 AuxInfo=1/0/N:16,24,19,22,23,17,18,20,21,13,14,11,12,15,10,7,9,8,2,5,3,6,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:40NN2N2NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s4;;s1s3s7;s4s5s7;s1;s2s7;s3s5;s10;s10;s6;s12;s13;s14;s17s18;s15;s15;s20;s21;s22s23;s11;s4;s13;s14;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000219838 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2327999999998 0 1 AuxInfo=1/0/N:16,24,19,22,23,17,18,20,21,13,14,11,12,15,10,7,9,8,2,5,3,6,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:40NN2N2NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s4;;s1s3s7;s4s5s7;s1;s2s7;s3s5;s10;s10;s6;s12;s13;s14;s17s18;s15;s15;s20;s21;s22s23;s11;s4;s13;s14;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29616.inp" -scrdir="/scratch/" chk=000219838-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 000219838 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000046 0.104716 0.027373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405309e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.7562824783 272 640 272 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 300.2327999999998 AuxInfo=1/0/N:16,24,19,22,23,17,18,20,21,13,14,11,12,15,10,7,9,8,2,5,3,6,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:40NN2N2NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s4;;s1s3s7;s4s5s7;s1;s2s7;s3s5;s10;s10;s6;s12;s13;s14;s17s18;s15;s15;s20;s21;s22s23;s11;s4;s13;s14;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410414 0.000000 2.488021 3.640901 0.000000 4.725651 4.526121 4.226810 0.000000 4.114545 4.643183 2.446287 2.353644 0.000000 5.999558 5.910087 5.080445 1.403946 2.769223 0.000000 2.264711 2.300714 2.488116 2.460975 2.424439 3.756434 0.000000 1.395351 2.308718 1.369332 3.716294 2.737641 4.859319 1.432139 0.000000 3.589279 3.724236 2.842586 1.385441 1.362695 2.441431 1.431333 2.420665 0.000000 1.436409 2.450525 3.175939 6.137574 5.270925 7.376276 3.681181 2.571191 4.942554 0.000000 2.209507 1.354355 3.609438 3.252526 3.837468 4.653233 1.432392 2.279765 2.683293 3.562719 0.000000 3.641072 4.555532 1.364224 3.616050 1.379405 4.148371 2.751413 2.292071 2.360420 4.511711 4.136494 0.000000 2.477295 3.751768 3.033150 6.779817 5.434203 7.876277 4.431145 3.064429 5.458978 1.417619 4.683263 4.375847 0.000000 2.457246 2.800588 4.571965 7.101075 6.540058 8.418673 4.663108 3.802645 6.034966 1.417183 4.132800 5.886398 2.463218 0.000000 6.852125 6.771943 5.842774 2.439891 3.532707 1.427276 4.658830 5.706518 3.374794 8.205417 5.528368 4.843217 8.660718 9.255793 0.000000 4.937993 5.986546 2.459433 4.801026 2.449920 4.989724 4.257907 3.682379 3.711297 5.560638 5.641000 1.507210 5.077404 6.975406 5.506300 0.000000 3.758557 4.888765 4.376332 8.189075 6.807292 9.285137 5.822615 4.472864 6.870163 2.438501 5.958610 5.683147 1.411253 2.826495 10.056712 6.203197 0.000000 3.746044 4.210194 5.545432 8.453981 7.710787 9.744678 5.999215 5.003151 7.331688 2.440018 5.540192 6.903532 2.831126 1.409640 10.568227 7.819784 2.441041 0.000000 4.262202 5.083942 5.476779 8.942491 7.836126 10.140774 6.496359 5.283769 7.700808 2.825895 6.326518 6.828446 2.456911 2.454189 10.938140 7.497526 1.413254 1.414746 0.000000 8.087809 8.109412 6.797594 3.716329 4.400767 2.441811 5.922560 6.860213 4.555265 9.403014 6.884910 5.637177 9.734294 10.521576 1.421083 5.979174 11.114818 11.803561 12.082556 0.000000 6.808229 6.609785 6.099841 2.880682 4.105884 2.491198 4.743890 5.812833 3.724905 8.141061 5.407640 5.294458 8.686575 9.091016 1.417669 6.081768 10.054463 10.402043 10.846129 2.454199 0.000000 9.108881 9.121405 7.816440 4.886448 5.519613 3.737054 7.001828 7.907387 5.694074 10.397241 7.916595 6.668612 10.704952 11.503276 2.450820 6.903648 12.061969 12.768714 13.033999 1.409004 2.826935 0.000000 8.005415 7.829918 7.225969 4.290515 5.292331 3.769568 6.046975 7.027637 5.061242 9.282984 6.682521 6.387449 9.772576 10.223408 2.447470 6.996540 11.103451 11.497961 11.908685 2.821180 1.412360 2.438801 0.000000 9.085065 9.010814 8.019190 5.129736 5.911599 4.266648 7.067945 7.993575 5.917456 10.355583 7.841899 7.011690 10.734725 11.380168 2.841066 7.378384 12.068830 12.640490 12.965729 2.454284 2.458140 1.415812 1.413411 0.000000 3.236626 2.104229 4.652527 3.340934 4.520569 4.709682 2.292014 3.351333 3.219623 4.510930 1.089090 5.041612 5.711537 4.866738 5.540788 6.546532 6.939996 6.269227 7.188045 6.928734 5.330566 7.924253 6.583414 7.787590 0.000000 4.847748 4.351026 4.843748 1.020667 3.275523 2.069143 2.678973 4.081153 2.092701 6.283145 3.003437 4.440066 7.105839 7.078278 3.018245 5.718644 8.494111 8.470624 9.107841 4.320683 3.248212 5.433433 4.632299 5.573013 2.771429 0.000000 2.699792 4.101651 2.259396 6.340245 4.704875 7.306746 4.178870 2.746781 4.967847 2.174980 4.761643 3.513855 1.092413 3.447325 8.055924 4.045353 2.188571 3.923436 3.452858 9.032905 8.176653 9.996084 9.239208 10.102313 5.841910 6.807331 0.000000 2.661786 2.411354 5.066868 6.926482 6.737245 8.298521 4.596333 4.053603 6.022805 2.170827 3.752407 6.292291 3.444795 1.091992 9.142023 7.523044 3.918331 2.187307 3.451056 10.467515 8.911999 11.446666 10.056485 11.272848 4.282385 6.751000 4.336779 0.000000 6.157083 6.246080 4.925559 2.026059 2.548000 1.026188 4.016567 4.922817 2.639058 7.468024 5.077749 3.855442 7.826547 8.594686 2.084336 4.491299 9.216404 9.870615 10.157501 2.621302 3.337047 4.011269 4.509730 4.790624 5.278012 2.788741 7.167417 8.573138 0.000000 4.953772 6.168849 2.529809 5.712410 3.373039 6.028158 4.774732 3.890911 4.507687 5.291239 6.060012 2.151515 4.551836 6.698615 6.555279 1.099807 5.514570 7.372087 6.873987 7.059527 7.041194 7.942747 7.931269 8.355818 7.049672 6.576537 3.465965 7.382469 5.555614 0.000000 5.603981 6.578727 3.201571 4.950759 2.730311 4.957790 4.740169 4.324960 4.020605 6.277468 6.135767 2.154096 5.819882 7.680104 5.185580 1.104447 6.931050 8.539550 8.222913 5.523488 5.680195 6.272994 6.414913 6.695112 6.977378 5.927448 4.798689 8.196977 4.525828 1.802271 0.000000 5.586634 6.569202 3.186170 4.976322 2.751231 4.969792 4.745172 4.314366 4.042888 6.248819 6.137745 2.156276 5.787370 7.647536 5.598491 1.104988 6.892110 8.500871 8.181498 5.905361 6.402017 6.918150 7.348191 7.589918 6.985460 5.895933 4.770612 8.167656 4.276245 1.800033 1.774520 0.000000 4.640155 5.864602 4.766747 8.816257 7.207209 9.816357 6.546734 5.139065 7.456857 3.428689 6.848477 5.968169 2.166742 3.922154 10.551022 6.225778 1.095670 3.436527 2.179074 11.519113 10.603672 12.440226 11.608041 12.493422 7.867933 9.215048 2.512343 5.013950 9.666097 5.388841 6.929202 6.889320 0.000000 4.622119 4.837473 6.585887 9.250779 8.677446 10.579771 6.824756 5.946158 8.202143 3.430587 6.191619 7.935203 3.926697 2.167269 11.406574 8.895010 3.436384 1.095580 2.180628 12.680543 11.184863 13.638466 12.273031 13.462546 6.791917 9.176523 5.018979 2.514451 10.754787 8.465077 9.608312 9.568240 4.346027 0.000000 5.357512 6.150792 6.481223 10.032840 8.873072 11.220514 7.589664 6.361739 8.781472 3.921216 7.410389 7.816984 3.448473 3.445916 12.008919 8.385128 2.182068 2.182852 1.095321 13.137618 11.909672 14.075714 12.949037 13.999912 8.252440 10.202880 4.359396 4.358308 11.217988 7.681724 9.101879 9.057659 2.515319 2.516340 0.000000 8.382744 8.474649 6.944559 4.040530 4.509948 2.655974 6.230639 7.106335 4.814366 9.677077 7.265216 5.711411 9.941869 10.838011 2.185059 5.914584 11.314873 12.102115 12.328669 1.097035 3.447969 2.177685 3.918200 3.447710 7.356708 4.677054 9.192632 10.825394 2.437119 7.009538 5.544127 5.638993 11.674452 13.004458 13.375612 0.000000 6.029495 5.711505 5.665641 2.559492 3.973488 2.737627 4.057906 5.181007 3.306297 7.363733 4.534104 5.081212 8.024645 8.219796 2.180192 6.080014 9.378500 9.543854 10.073469 3.446271 1.094458 3.921275 2.181001 3.449310 4.404830 2.742576 7.624978 7.977204 3.673281 6.958680 5.798830 6.515014 10.003402 10.278270 11.139260 4.352595 0.000000 10.069391 10.136807 8.635560 5.845794 6.322530 4.607867 7.971632 8.825706 6.622389 11.337101 8.937506 7.420439 11.574485 12.481933 3.440192 7.483759 12.918641 13.729591 13.940199 2.167743 3.922842 1.095932 3.434997 2.181377 8.965443 6.413927 10.813791 12.460155 4.717447 8.516055 6.805880 7.397519 13.241747 14.622703 14.970855 2.497130 5.017158 0.000000 8.229784 7.983856 7.663198 4.942874 5.965185 4.655256 6.429653 7.380190 5.632360 9.457085 6.912107 6.964304 9.995973 10.306971 3.436252 7.634058 11.282339 11.555601 12.011799 3.917229 2.169081 3.434938 1.096073 2.178421 6.762083 5.174866 9.537595 10.098548 5.461111 8.494929 7.035462 8.101168 11.817031 12.278440 13.032087 5.014252 2.500302 4.345489 0.000000 10.027486 9.955463 8.957298 6.202242 6.921652 5.361335 8.071265 8.959455 6.958875 11.265572 8.815760 7.960663 11.620250 12.275833 3.935909 8.248486 12.926878 13.513225 13.823085 3.446393 3.450189 2.184809 2.183240 1.094843 8.745858 6.620004 10.985064 12.171104 5.867701 9.190505 7.485798 8.487140 13.327621 14.325996 14.840516 4.352020 4.353938 2.518716 2.515910 0.000000 C18H16N6 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 0 300.2327999999998 AuxInfo=1/0/N:16,24,19,22,23,17,18,20,21,13,14,11,12,15,10,7,9,8,2,5,3,6,4,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:40NN2N2NN2NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;s4;;s1s3s7;s4s5s7;s1;s2s7;s3s5;s10;s10;s6;s12;s13;s14;s17s18;s15;s15;s20;s21;s22s23;s11;s4;s13;s14;s6;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6583046 0.0978024 0.0914638 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= 15576 NPrTT= 80752 LenC2= 12607 LenP2D= 39402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.20D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 250 251 251 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1022.29672798293 -1022.33623575521 -0.039507772279 -1022.56992979322 -0.233694038006 -1022.59773416824 -0.027804375020 -1022.64368989348 -0.045955725240 -1022.64719210245 -0.003502208975 -1022.64789602034 -0.000703917886 -1022.64794530194 -0.000049281604 -1022.64795738083 -0.000012078886 -1022.64775456431 0.000202816518 -1022.64776164489 -0.000007080585 -1022.64775956977 0.000002075129 -1022.64776202137 -0.000002451604 -1022.64776208054 -0.000000059174 -1022.64776208149 -0.000000000940 -1022.64776208187 -0.000000000389 -1022.64776208191 -0.000000000035 -1022.64776208 17 1.017697559915e+03 -6.025637695687e+03 2.161536091212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 402652508 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= 680000000 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= 1.57D-14 1.00D-09 XBig12= 8.81D+02 1.46D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.42D+02 3.39D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.07D+00 9.26D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.91D-04 2.55D-03. 97 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.61D-07 2.74D-05. 17 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.48D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.05D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.662 18.456 224.396 -8.570 -1.511 143.238 662.129 51.097 483.909 -31.968 -0.437 270.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5868.200S 2017-11-27T18:18:53.000+01:00 -14.09270 -14.07507 -14.05299 -14.04332 -14.00839 -14.00525 -10.00933 -9.98809 -9.98409 -9.95664 -9.95059 -9.94915 -9.93531 -9.90813 -9.90735 -9.90654 -9.90592 -9.90559 -9.90549 -9.90483 -9.90278 -9.90263 -9.89818 -9.89266 -0.98287 -0.95626 -0.90776 -0.83559 -0.80579 -0.79517 -0.76097 -0.75940 -0.73379 -0.67987 -0.67633 -0.67504 -0.67033 -0.66134 -0.61536 -0.59163 -0.58276 -0.55711 -0.55367 -0.54233 -0.53708 -0.51355 -0.50285 -0.48751 -0.47767 -0.46419 -0.45509 -0.43665 -0.43253 -0.42768 -0.41223 -0.39583 -0.39364 -0.39089 -0.38884 -0.38636 -0.37454 -0.37391 -0.37231 -0.36160 -0.34801 -0.34048 -0.32700 -0.32076 -0.31741 -0.31390 -0.30540 -0.30252 -0.28153 -0.26889 -0.26431 -0.25394 -0.24748 -0.22710 -0.22505 -0.22083 -0.21432 -0.20246 -0.18254 -0.08347 -0.05882 -0.03973 -0.03701 -0.02833 -0.02364 0.00050 0.02875 0.06550 0.08258 0.08662 0.09540 0.09769 0.10553 0.10617 0.10800 0.11333 0.11446 0.13086 0.13436 0.13812 0.13960 0.14281 0.14688 0.15089 0.15500 0.15977 0.16900 0.17079 0.17747 0.18431 0.19489 0.20040 0.20527 0.21723 0.21946 0.21961 0.22716 0.23772 0.24109 0.24586 0.25096 0.25395 0.26473 0.26649 0.27116 0.27243 0.27581 0.28139 0.28431 0.28608 0.29494 0.30167 0.30834 0.31364 0.32558 0.32703 0.33365 0.33505 0.34366 0.34741 0.35609 0.35832 0.35934 0.36454 0.37085 0.37209 0.37823 0.38314 0.38667 0.38817 0.39250 0.39692 0.39938 0.40133 0.40726 0.41197 0.41421 0.42185 0.42249 0.43164 0.43559 0.43857 0.44260 0.45599 0.46210 0.46391 0.47387 0.47783 0.47881 0.48654 0.49122 0.52550 0.53617 0.55155 0.56387 0.56898 0.57302 0.57875 0.58705 0.59921 0.60137 0.61046 0.62308 0.62363 0.63367 0.63820 0.64621 0.65315 0.66541 0.67836 0.68618 0.70007 0.71671 0.71935 0.72768 0.74201 0.75214 0.77755 0.79419 0.82300 0.83446 0.85269 0.87474 0.88187 0.89301 0.90981 0.91391 0.91500 0.93720 0.94814 0.95686 0.96701 0.97037 0.98975 0.99183 1.00762 1.02694 1.03653 1.04401 1.05757 1.06730 1.07442 1.10925 1.12426 1.13502 1.14647 1.15519 1.16229 1.17516 1.18875 1.23627 1.25182 1.28002 1.29992 1.31850 1.34439 1.39629 1.41855 1.47138 1.48547 1.49472 1.51259 1.53439 1.57063 22.27925 22.29537 22.35622 22.46014 22.53900 22.55561 22.55687 22.56020 22.57878 22.59747 22.63036 22.63659 22.63861 22.67309 22.68352 22.72390 22.77077 22.77417 31.45064 31.46073 31.49840 31.52042 31.53862 31.56372 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 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281493 -0.001045 -0.074043 -0.400042 -0.088504 -0.373936 0.001840 0.136692 0.197009 0.402648 -0.430439 0.037013 -0.354902 -0.402140 0.454010 -0.752311 -0.227254 -0.204075 -0.246606 -0.419269 -0.345224 -0.199377 -0.209409 -0.263812 0.263892 0.325105 0.315559 0.286090 0.309365 0.243243 0.243942 0.236293 0.226211 0.228047 0.228710 0.224227 0.240126 0.223599 0.222650 0.227611 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 N N N N N N C C C C C C C C C C C C C C C C C C -0.281493 -0.001045 -0.074043 -0.074938 -0.088504 -0.064571 0.001840 0.136692 0.197009 0.402648 -0.166548 0.037013 -0.039343 -0.116051 0.454010 -0.028831 -0.001042 0.023972 -0.017896 -0.195042 -0.105098 0.024222 0.013241 -0.036202 0.00000 3.94170942e-01 -7.88528976e-02 -3.83645027e-01 3.96662410e+02 1.84562495e+01 2.24396230e+02 -8.56986600e+00 -1.51122863e+00 1.43238357e+02 -13.3009 -3.5057 -0.0006 0.0002 0.0007 3.4861 9.8554 19.8476 32.2450 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 9.5035 18.8188 32.2174 39.9570 52.4199 70.5939 100.9797 126.5483 150.9038 158.4464 188.1335 209.6671 234.9539 260.8284 265.0978 294.2969 335.0864 363.0701 396.5528 406.4613 410.7331 434.9655 469.0317 487.3172 497.9772 514.6385 528.2352 575.4280 600.8094 612.5193 615.9191 626.0155 644.7129 652.4640 672.5577 685.8174 693.9384 702.8723 730.7737 757.6842 772.8337 784.5355 804.3725 826.2504 831.3639 836.0291 860.6076 889.8204 930.9271 941.8107 961.8090 981.6961 982.2765 984.1711 987.6974 992.4634 1001.7622 1005.5415 1021.7045 1026.7682 1045.4255 1048.9953 1069.0143 1087.3843 1099.1220 1161.1432 1170.2307 1172.0222 1180.9887 1189.7783 1197.5299 1247.5073 1277.2448 1286.8335 1314.1638 1321.4691 1327.2879 1374.8437 1383.2344 1385.1729 1390.8272 1394.6628 1401.0163 1415.6055 1435.9846 1450.9033 1456.4284 1466.0708 1468.6049 1483.8249 1492.8605 1509.2469 1528.1821 1584.4004 1596.9452 1603.0594 1613.7394 1619.0774 2997.6715 3078.9303 3118.9847 3128.8561 3130.0224 3130.8522 3141.5984 3141.7099 3155.1735 3160.7481 3168.5558 3173.2490 3188.5345 3210.9831 3484.4186 3548.5648 5.5030 5.2421 3.8018 3.8530 6.1488 1.0573 5.0881 4.5004 4.4994 4.4003 4.3332 7.3096 3.5708 3.8006 3.9252 6.2705 3.7800 5.2090 4.4053 2.8817 2.9691 2.0049 3.3239 2.1650 3.1637 3.1997 3.3080 6.4583 6.0951 6.3029 6.4208 6.1073 4.1039 4.3257 8.9834 5.8884 2.0108 2.0710 6.1952 1.7191 1.6713 3.4605 7.3607 1.4136 1.6727 2.8593 1.2462 1.4749 7.1862 1.4071 1.3690 1.3115 5.8360 2.6131 5.8659 1.3478 5.0720 1.3025 2.1538 2.5389 2.9862 1.5967 2.4164 1.7201 1.7524 3.1463 1.0583 1.0721 1.1148 1.2557 1.8964 2.6668 4.7809 4.8483 1.3853 2.8603 1.7914 3.6311 5.3182 2.1547 3.0563 5.0934 4.0359 2.1062 2.2733 2.3341 1.0475 1.4570 1.9258 2.5295 2.8092 1.4336 8.1866 5.7931 6.9333 4.9549 5.9719 6.1464 1.0376 1.0967 1.0864 1.0865 1.0854 1.0998 1.0930 1.0907 1.0943 1.0962 1.1010 1.0974 1.0953 1.0973 1.0756 1.0785 0.0003 0.0011 0.0023 0.0036 0.0100 0.0031 0.0306 0.0425 0.0604 0.0651 0.0904 0.1893 0.1161 0.1523 0.1625 0.3200 0.2501 0.4046 0.4082 0.2805 0.2951 0.2235 0.4308 0.3029 0.4622 0.4993 0.5438 1.2599 1.2963 1.3933 1.4351 1.4102 1.0050 1.0850 2.3942 1.6318 0.5705 0.6028 1.9493 0.5815 0.5881 1.2549 2.8060 0.5686 0.6811 1.1775 0.5438 0.6880 3.6693 0.7353 0.7462 0.7447 3.3177 1.4913 3.3716 0.7822 2.9989 0.7759 1.3247 1.5770 1.9229 1.0352 1.6270 1.1983 1.2473 2.4993 0.8539 0.8676 0.9161 1.0473 1.6024 2.4453 4.5953 4.7303 1.4096 2.9429 1.8594 4.0438 5.9952 2.4358 3.4833 5.8371 4.6674 2.4868 2.7618 2.8950 1.3091 1.8451 2.4472 3.2813 3.6887 1.9239 11.2643 8.5682 10.4177 7.5021 9.1628 9.4931 5.4936 6.1255 6.2270 6.2671 6.2654 6.3515 6.3556 6.3431 6.4188 6.4526 6.5129 6.5108 6.5607 6.6661 7.6941 8.0017 0.0665 0.1904 0.2415 0.0245 0.4273 0.6746 0.9141 1.0175 0.5510 0.4174 2.6352 1.2629 6.7563 3.0768 0.4232 3.5285 16.3372 4.3848 4.2492 2.5159 0.0051 50.3620 65.0993 123.5617 72.2599 2.1516 22.3251 1.6339 15.0693 1.8618 2.6369 9.7351 3.1110 20.3025 20.4658 29.5412 40.7387 37.6273 0.8114 94.3849 57.1668 36.0928 10.0883 1.8837 12.1220 14.6543 0.0187 12.4555 60.7279 9.9048 0.2953 1.1077 1.2566 14.5129 4.2086 0.2412 9.8051 2.2155 8.7810 1.4656 31.9793 6.2612 6.2733 11.8278 18.8665 8.1876 0.2548 0.2040 5.6563 3.5140 30.8045 2.7345 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