Gaussian 09 GINC-KIMIK2076 CBGUSER 000223751 EM64L-G09RevD.01 3-Dec-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 274.2153999999998 0 1 AuxInfo=1/0/N:17,8,9,10,16,22,20,21,18,19,14,15,11,13,7,12,6,5,3,4,1,2/E:(2,3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:43NNN2N2N2CC3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s1s3;s6;s6;s6;s7;s2s4s11;s3s4;s5s11;s2;s13;s16;s15;s15;s18;s19;s20s21;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22121.inp" -scrdir="/scratch/" chk=000223751.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 000223751 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 6 7 23 5 12 15 7 13 12 13 14 8 9 10 11 24 25 26 27 28 29 30 31 32 12 14 16 33 18 19 17 34 35 36 37 38 20 39 21 40 22 41 22 42 43 1.5111 1.3737 1.0185 1.3869 1.4076 1.4416 1.379 1.3761 1.3717 1.3649 1.3447 1.5422 1.5331 1.5332 1.4298 1.0953 1.0973 1.0953 1.1022 1.0944 1.094 1.0945 1.094 1.102 1.44 1.4365 1.5094 1.0782 1.4048 1.4092 1.5266 1.1121 1.1116 1.0957 1.0984 1.0975 1.397 1.0949 1.3946 1.092 1.3975 1.0899 1.3994 1.0896 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 5 5 12 7 12 2 1 1 1 8 8 9 1 1 3 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 12 2 2 4 3 3 4 5 5 11 2 2 18 13 13 13 17 17 34 16 16 16 36 36 37 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 23 23 12 15 15 13 13 14 8 9 10 9 10 10 3 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 14 14 4 11 11 4 16 16 11 33 33 18 19 19 17 34 35 34 35 35 36 37 38 37 38 38 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 126.3365 116.5618 117.1016 109.7894 120.3418 129.8687 119.2244 114.4244 108.3832 105.9707 109.5635 109.5415 110.1371 110.1352 111.3477 121.0501 120.0771 118.8728 112.3931 110.2303 112.4033 106.5975 108.2936 106.594 111.1221 112.2113 111.3302 106.9243 107.0403 107.9553 112.2204 111.333 111.126 107.9404 106.921 107.0416 117.0842 137.519 105.3966 129.7546 106.2481 123.9972 126.3937 116.4013 117.205 110.1827 122.4392 127.3781 120.1083 119.2815 120.6102 110.3303 109.6018 109.7912 110.2149 110.2657 106.5646 111.0006 111.3201 111.4116 107.6426 107.7317 107.5506 119.1118 121.2939 119.5942 119.2426 120.5131 120.2443 120.7228 119.2735 120.0037 120.5581 119.4992 119.9426 119.7544 120.1685 120.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 7 7 23 23 23 6 6 23 23 12 15 5 5 15 15 5 5 12 12 13 13 7 7 13 13 12 12 2 2 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 3 3 7 7 14 14 7 7 12 12 3 3 3 4 4 4 2 2 19 19 2 2 18 18 13 13 13 34 34 34 35 35 35 15 15 39 39 15 15 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 7 7 7 7 5 5 12 12 12 12 15 15 15 15 7 7 13 13 12 12 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 9 10 8 9 10 3 11 3 11 14 14 4 11 4 11 18 19 18 19 1 11 4 16 2 11 3 16 11 33 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 14 12 14 2 4 2 4 5 33 5 33 17 34 35 17 34 35 20 39 20 39 21 40 21 40 36 37 38 36 37 38 36 37 38 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -179.8047 -61.0063 61.4105 0.3578 119.1563 -118.4269 -0.0409 -179.9611 179.7958 -0.1245 0.0137 -179.8677 -179.9443 -0.0422 -0.0777 179.8244 -176.7769 3.1862 3.3685 -176.6683 179.773 -0.3058 0.7149 -179.3447 -179.8981 0.2151 -0.6472 179.4129 0.0212 -179.9509 61.216 179.9732 -61.2673 -57.2027 61.5545 -179.6861 179.6077 -61.6351 57.1244 65.0467 -54.6117 -175.7372 -178.7651 61.5765 -59.5491 -56.2872 -175.9456 62.9288 54.6454 175.7602 -65.0177 -61.5289 59.5859 178.808 175.9921 -62.8931 56.329 179.8551 0.0704 -0.0669 -179.8516 -179.7968 0.1125 0.0524 179.9617 179.7548 -0.2748 -0.0465 179.9239 92.146 -146.3126 -29.5829 -87.9079 33.6334 150.3631 -179.9757 -0.0826 0.0617 179.9548 -179.979 -0.0407 -0.016 179.9223 179.7447 59.8562 -60.1929 58.5677 -61.3208 178.6301 -58.8077 -178.6962 61.2547 -0.0615 179.945 -179.9564 0.05 -0.0308 179.9895 -179.9692 0.0511 0.0157 -179.989 -179.9908 0.0045 0.0312 -179.9641 -179.9892 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13015 LenP2D= 40725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.73D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00230 0.00326 0.00327 0.00414 0.00619 0.00914 0.01152 0.01406 0.01647 0.01662 0.01743 0.01824 0.01868 0.01946 0.02004 0.02045 0.02072 0.02090 0.02105 0.02109 0.02120 0.02124 0.02133 0.02490 0.02888 0.03563 0.04307 0.04451 0.04585 0.05261 0.05363 0.05541 0.05588 0.05599 0.05620 0.05638 0.05668 0.05699 0.05874 0.06058 0.08999 0.12553 0.12831 0.15269 0.15595 0.15854 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16018 0.16021 0.16051 0.16100 0.16184 0.16889 0.20311 0.22001 0.22017 0.23174 0.23535 0.23872 0.24407 0.24637 0.24875 0.25010 0.25031 0.25171 0.27128 0.28193 0.28420 0.29136 0.29639 0.30512 0.31494 0.32365 0.32407 0.33105 0.33577 0.33871 0.33970 0.34008 0.34142 0.34207 0.34231 0.34243 0.34303 0.34320 0.34360 0.34566 0.34693 0.34841 0.34874 0.35082 0.35472 0.36116 0.36797 0.38338 0.38952 0.39949 0.41075 0.41698 0.43481 0.44404 0.44840 0.44983 0.45760 0.45999 0.47675 0.48560 0.48996 0.50816 0.51002 0.53098 0.54880 RFO step: Lambda=-1.17668439D-07. 1 2 0.00078949 0.00000051 0.00000028 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.83384 2.59429 1.93025 2.66597 2.64004 2.71152 2.59008 2.60145 2.58730 2.58063 2.56023 2.92724 2.93133 2.93093 2.71894 2.09163 2.08444 2.09160 2.08170 2.08851 2.08884 2.08845 2.08879 2.08146 2.70097 2.70677 2.86009 2.05894 2.67954 2.67874 2.93205 2.08464 2.08816 2.08793 2.08763 2.08756 2.66696 2.06466 2.66394 2.06363 2.67101 2.07074 2.67357 2.07061 2.07007 2.23368 2.02358 2.02592 1.93292 2.07430 2.27595 2.08092 1.98109 1.84798 1.84660 1.92426 1.92400 1.91799 1.91897 1.93034 2.09979 2.10708 2.07631 1.94287 1.91566 1.94218 1.88011 1.90038 1.88052 1.92090 1.93307 1.91589 1.90058 1.90092 1.89191 1.93341 1.91597 1.92010 1.89215 1.90037 1.90128 2.03085 2.41268 1.83966 2.23809 1.85899 2.18610 2.21108 2.02501 2.04673 1.94523 2.06537 2.27258 2.10236 2.07584 2.10498 1.94701 1.89303 1.89779 1.91992 1.90682 1.89853 1.92876 1.93289 1.92994 1.88859 1.89116 1.89121 2.07872 2.08475 2.11972 2.08376 2.07966 2.11976 2.11029 2.07802 2.09488 2.10611 2.08145 2.09563 2.08252 2.10084 2.09983 -3.13660 -1.06360 1.07257 0.00918 2.08218 -2.06483 -0.00161 -3.13994 3.13579 -0.00254 -0.00145 3.13662 -3.13498 0.00128 0.01067 -3.13626 -3.12435 0.01532 0.01291 -3.13060 3.14031 -0.00449 -0.00041 -3.11206 3.13679 0.00146 0.00199 3.11331 0.00104 -3.14039 1.05953 3.13943 -1.06377 -1.01762 1.06229 -3.14092 3.13688 -1.06641 1.01357 1.08090 -1.02168 -3.11023 3.10974 1.00716 -1.08138 -1.05154 3.12907 1.04053 1.02590 3.11501 -1.07612 -1.00337 1.08574 -3.10538 -3.12470 -1.03559 1.05647 -3.13750 0.00368 0.00732 -3.13469 3.14070 -0.00603 -0.00061 3.13585 -3.14149 -0.00008 -0.00029 3.14113 1.35390 -2.81205 -0.75016 -1.76067 0.35656 2.41845 3.13849 -0.00380 -0.00115 3.13974 -3.13884 0.00173 0.00083 3.14140 -3.12898 1.06160 -1.03506 1.05267 -1.03994 -3.13660 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0.00000 -0.00001 -0.00015 0.00004 -0.00001 0.00000 -0.00007 -0.00005 0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 -0.00005 -0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00015 0.00012 0.00003 0.00006 0.00000 -0.00006 0.00001 0.00001 0.00001 0.00007 -0.00002 -0.00005 0.00003 0.00007 -0.00010 -0.00006 0.00004 0.00002 0.00005 -0.00004 0.00007 -0.00004 -0.00002 -0.00003 -0.00005 0.00003 0.00000 0.00003 -0.00005 0.00004 0.00005 0.00002 -0.00009 0.00007 0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00007 -0.00008 0.00001 -0.00002 0.00005 -0.00004 -0.00002 -0.00006 0.00007 0.00000 0.00000 0.00000 -0.00027 0.00020 0.00010 -0.00009 0.00006 0.00001 0.00010 -0.00003 -0.00007 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00029 0.00036 0.00019 0.00014 0.00021 0.00004 -0.00020 -0.00014 -0.00005 0.00001 0.00142 0.00116 -0.00081 -0.00102 -0.00051 -0.00071 0.00105 0.00087 0.00072 0.00054 -0.00009 -0.00015 0.00000 0.00058 -0.00039 -0.00014 0.00015 -0.00044 -0.00127 -0.00066 0.00000 -0.00004 -0.00006 -0.00003 -0.00007 -0.00009 0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00008 0.00011 0.00008 0.00002 0.00016 0.00013 0.00006 -0.00025 -0.00013 -0.00023 -0.00035 -0.00023 -0.00033 -0.00038 -0.00025 -0.00036 0.00009 0.00006 0.00015 0.00012 0.00020 0.00001 0.00022 0.00002 0.00070 -0.00001 0.00068 -0.00003 0.00112 0.00096 0.00114 0.00164 0.00148 0.00167 -0.00018 -0.00033 0.00000 -0.00014 0.00018 0.00009 0.00000 -0.00009 0.00017 0.00009 0.00017 0.00017 0.00008 0.00016 0.00017 0.00008 0.00017 0.00001 -0.00001 0.00016 0.00014 -0.00001 0.00000 0.00008 0.00009 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 2.83374 2.59429 1.93024 2.66582 2.64007 2.71151 2.59009 2.60139 2.58725 2.58068 2.56026 2.92724 2.93131 2.93091 2.71893 2.09160 2.08444 2.09157 2.08171 2.08847 2.08881 2.08841 2.08876 2.08147 2.70100 2.70672 2.86007 2.05892 2.67952 2.67875 2.93211 2.08461 2.08814 2.08792 2.08760 2.08753 2.66696 2.06466 2.66392 2.06363 2.67100 2.07073 2.67357 2.07060 2.07006 2.23353 2.02370 2.02595 1.93299 2.07430 2.27590 2.08094 1.98110 1.84798 1.84668 1.92424 1.92395 1.91803 1.91904 1.93024 2.09973 2.10713 2.07633 1.94292 1.91563 1.94225 1.88007 1.90036 1.88049 1.92085 1.93309 1.91590 1.90061 1.90087 1.89195 1.93346 1.91599 1.92001 1.89222 1.90037 1.90124 2.03082 2.41269 1.83968 2.23815 1.85891 2.18611 2.21106 2.02505 2.04669 1.94522 2.06531 2.27266 2.10236 2.07584 2.10498 1.94674 1.89323 1.89789 1.91983 1.90688 1.89854 1.92886 1.93286 1.92987 1.88862 1.89115 1.89120 2.07872 2.08477 2.11970 2.08377 2.07964 2.11978 2.11028 2.07804 2.09486 2.10610 2.08147 2.09562 2.08253 2.10083 2.09983 -3.13631 -1.06324 1.07276 0.00932 2.08239 -2.06480 -0.00181 -3.14008 3.13574 -0.00253 -0.00003 3.13778 -3.13579 0.00026 0.01017 -3.13697 -3.12330 0.01619 0.01364 -3.13006 3.14022 -0.00464 -0.00041 -3.11148 3.13641 0.00132 0.00214 3.11287 -0.00023 -3.14105 1.05954 3.13940 -1.06383 -1.01765 1.06221 -3.14102 3.13690 -1.06643 1.01353 1.08091 -1.02170 -3.11031 3.10985 1.00725 -1.08137 -1.05138 3.12920 1.04059 1.02565 3.11488 -1.07635 -1.00372 1.08551 -3.10572 -3.12508 -1.03585 1.05611 -3.13741 0.00374 0.00746 -3.13457 3.14090 -0.00602 -0.00038 3.13588 -3.14079 -0.00009 0.00039 3.14109 1.35502 -2.81109 -0.74901 -1.75903 0.35805 2.42012 3.13831 -0.00413 -0.00115 3.13960 -3.13866 0.00182 0.00083 3.14131 -3.12881 1.06169 -1.03490 1.05284 -1.03986 -3.13644 -1.03005 -3.12274 1.06386 0.00053 -3.14112 -3.14020 0.00134 0.00013 3.14155 -3.14034 0.00109 0.00040 -3.14151 -3.14113 0.00014 -0.00074 3.14117 3.14103 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.003759 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431441e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 6 7 23 5 12 15 7 13 12 13 14 8 9 10 11 24 25 26 27 28 29 30 31 32 12 14 16 33 18 19 17 34 35 36 37 38 20 39 21 40 22 41 22 42 43 1.4996 1.3728 1.0214 1.4108 1.397 1.4349 1.3706 1.3766 1.3691 1.3656 1.3548 1.549 1.5512 1.551 1.4388 1.1068 1.103 1.1068 1.1016 1.1052 1.1054 1.1052 1.1053 1.1015 1.4293 1.4324 1.5135 1.0895 1.418 1.4175 1.5516 1.1031 1.105 1.1049 1.1047 1.1047 1.4113 1.0926 1.4097 1.092 1.4134 1.0958 1.4148 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 5 5 12 7 12 2 1 1 1 8 8 9 1 1 3 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 12 2 2 4 3 3 4 5 5 11 2 2 18 13 13 13 17 17 34 16 16 16 36 36 37 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 23 23 12 15 15 13 13 14 8 9 10 9 10 10 3 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 14 14 4 11 11 4 16 16 11 33 33 18 19 19 17 34 35 34 35 35 36 37 38 37 38 38 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 127.9803 115.9428 116.0764 110.7483 118.8487 130.4026 119.228 113.5079 105.8812 105.8026 110.2522 110.2369 109.8929 109.9489 110.6006 120.3089 120.727 118.9639 111.3182 109.7593 111.279 107.7226 108.8836 107.746 110.0593 110.7565 109.7727 108.8952 108.9147 108.3987 110.7764 109.7771 110.0136 108.4124 108.883 108.9355 116.359 138.2365 105.4045 128.2328 106.5122 125.2542 126.6857 116.0243 117.2691 111.4537 118.3368 130.2095 120.4566 118.9371 120.6062 111.5554 108.4628 108.7354 110.0036 109.2525 108.7777 110.5099 110.7467 110.5777 108.208 108.3558 108.3582 119.1017 119.4473 121.451 119.3909 119.1555 121.4536 120.9105 119.0617 120.0278 120.6713 119.2581 120.0706 119.3194 120.3692 120.3115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 7 23 23 23 6 6 23 23 12 15 5 5 15 15 5 5 12 12 13 13 7 7 13 13 12 12 2 2 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 3 3 7 7 14 14 7 7 12 12 3 3 3 4 4 4 2 2 19 19 2 2 18 18 13 13 13 34 34 34 35 35 35 15 15 39 39 15 15 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 7 7 7 7 5 5 12 12 12 12 15 15 15 15 7 7 13 13 12 12 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 9 10 8 9 10 3 11 3 11 14 14 4 11 4 11 18 19 18 19 1 11 4 16 2 11 3 16 11 33 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 14 12 14 2 4 2 4 5 33 5 33 17 34 35 17 34 35 20 39 20 39 21 40 21 40 36 37 38 36 37 38 36 37 38 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -179.7139 -60.94 61.4537 0.5261 119.3001 -118.3063 -0.0923 -179.905 179.6674 -0.1454 -0.0831 179.715 -179.6208 0.0734 0.6115 -179.6943 -179.0121 0.878 0.7399 -179.37 179.9265 -0.2575 -0.0236 -178.3077 179.7249 0.0839 0.1143 178.3797 0.0599 -179.9312 60.7067 179.8763 -60.9496 -58.3051 60.8645 -179.9615 179.7298 -61.1006 58.0734 61.9308 -58.538 -178.2029 178.1751 57.7063 -61.9586 -60.2486 179.2826 59.6177 58.7795 178.4767 -61.657 -57.4889 62.2083 -177.9254 -179.0322 -59.335 60.5313 -179.7654 0.2107 0.4193 -179.6045 179.9488 -0.3453 -0.0347 179.6712 -179.9943 -0.0046 -0.0164 179.9732 77.5728 -161.1185 -42.9808 -100.8792 20.4295 138.5671 179.8221 -0.2178 -0.0661 179.894 -179.8424 0.0993 0.0475 179.9892 -179.2774 60.8251 -59.3048 60.3136 -59.5839 -179.7138 -59.0272 -178.9246 60.9455 0.0298 -179.9723 -179.9294 0.0685 0.0079 179.9972 -179.9324 0.0569 0.0244 -179.9948 -179.9735 0.0073 -0.0435 179.9757 179.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2153999999998 AuxInfo=1/0/N:17,8,9,10,16,22,20,21,18,19,14,15,11,13,7,12,6,5,3,4,1,2/E:(2,3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:43NNN2N2N2CC3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s1s3;s6;s6;s6;s7;s2s4s11;s3s4;s5s11;s2;s13;s16;s15;s15;s18;s19;s20s21;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705635 0.000000 2.396428 4.138162 0.000000 4.234899 2.516479 2.446542 0.000000 4.451489 1.386943 4.620985 3.626919 0.000000 1.511053 6.135097 2.980551 5.269507 5.958957 0.000000 1.373746 3.614101 1.378962 2.861164 3.700624 2.574955 0.000000 2.438009 7.083053 4.454340 6.609704 6.632239 1.542163 3.776665 0.000000 2.487027 6.604303 3.121963 5.427348 6.594798 1.533149 3.133429 2.521262 0.000000 2.486744 6.602693 3.127714 5.430640 6.591689 1.533214 3.136175 2.521286 2.532329 0.000000 2.429025 2.277993 2.418646 2.482742 2.281427 3.865043 1.429777 4.828587 4.450422 4.451401 0.000000 3.714746 1.407645 2.752258 1.371713 2.286274 5.022917 2.447967 6.151838 5.406796 5.407989 1.439968 0.000000 3.642582 3.667414 1.376111 1.364919 4.534995 4.356471 2.376585 5.819467 4.380345 4.389281 2.741699 2.300640 0.000000 3.185202 2.215474 3.833649 3.614023 1.344741 4.695412 2.671592 5.293905 5.422642 5.420596 1.436528 2.288125 4.133977 0.000000 6.125687 1.441628 5.298990 3.209403 2.453973 7.528134 4.973520 8.518166 7.925331 7.922195 3.697724 2.580977 4.544122 3.577677 0.000000 4.848974 4.961890 2.453383 2.454581 5.966381 5.221473 3.732433 6.755921 4.986177 5.003703 4.250595 3.686562 1.509382 5.640259 5.589658 0.000000 5.518940 5.603176 3.275999 3.239116 6.614475 5.804165 4.480291 7.304788 5.176393 5.852255 4.985517 4.413765 2.491999 6.323959 6.139155 1.526649 0.000000 6.766840 2.466493 5.451220 3.055114 3.730872 8.045277 5.478568 9.203700 8.286096 8.305170 4.425922 3.052395 4.401339 4.677134 1.404802 5.104284 5.559374 0.000000 7.079856 2.459921 6.563576 4.597737 2.832458 8.546333 6.062401 9.383385 9.031195 9.006599 4.684374 3.811761 5.911417 4.159027 1.409157 6.995621 7.527975 2.444419 0.000000 8.161645 3.737929 6.807262 4.378415 4.869003 9.440733 6.875239 10.597726 9.657273 9.671692 5.805868 4.447332 5.690109 5.945753 2.415509 6.210838 6.567914 1.397006 2.802013 0.000000 8.418825 3.733203 7.716722 5.554091 4.226670 9.865274 7.342905 10.750820 10.295575 10.272793 6.002040 4.992981 6.912174 5.550507 2.418775 7.823863 8.283880 2.805735 1.394552 2.419192 0.000000 8.900464 4.236130 7.827965 5.471629 5.074460 10.270534 7.698482 11.306194 10.581834 10.576609 6.479122 5.255456 6.825439 6.316090 2.794534 7.492296 7.871793 2.428855 2.426440 1.397473 1.399435 0.000000 1.018546 4.729471 3.295085 4.788179 4.178152 2.167292 2.049268 2.458218 3.217023 3.212195 2.575617 4.000477 4.424938 2.837000 6.170901 5.735705 6.395504 6.997426 6.953742 8.370068 8.332402 8.964948 0.000000 2.713087 7.096438 4.857169 6.854489 6.530972 2.205694 4.035095 1.095347 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5.465311 5.454704 8.285994 8.884208 9.640927 10.152714 10.497988 3.223664 2.613310 3.172231 3.816160 1.764910 0.000000 3.449495 7.683910 4.039167 6.399920 7.676072 2.183488 4.173413 2.775031 1.094017 2.819468 5.521836 6.462509 5.264696 6.484578 8.997332 5.666577 5.789875 9.315403 10.117722 10.678872 11.376748 11.636368 4.119083 3.106329 2.582316 3.792115 1.765897 1.769993 0.000000 2.720228 6.536282 3.588886 5.628091 6.425904 2.194951 3.370813 2.804408 3.496896 1.094475 4.474874 5.464931 4.757212 5.276616 7.846826 5.493487 6.525525 8.319602 8.841934 9.666588 10.113735 10.489748 3.215753 3.815705 3.172765 2.612558 3.768398 4.355688 3.840097 0.000000 3.449354 7.682398 4.043581 6.402622 7.673309 2.183603 4.175508 2.775402 2.819252 1.094047 5.522643 6.463443 5.272215 6.482864 8.994336 5.682385 6.431582 9.333099 10.094579 10.692422 11.354984 11.631238 4.115312 3.792711 2.583430 3.105976 3.146686 3.840045 2.666276 1.769882 0.000000 2.789479 6.250203 2.479201 4.734280 6.468348 2.186995 2.936365 3.490951 2.767790 1.101960 4.260151 4.957470 3.584909 5.431128 7.475697 4.009173 4.936011 7.690974 8.657189 9.026692 9.853372 10.023887 3.688825 4.357530 3.785759 3.803580 2.545184 3.768340 3.147535 1.764724 1.765756 0.000000 3.198288 3.244652 4.464509 4.629857 2.127541 4.635567 3.147438 4.914484 5.486593 5.484040 2.259823 3.340390 4.997347 1.078233 4.538091 6.504029 7.172062 5.709883 4.923516 6.938965 6.313246 7.202000 2.529723 4.712125 6.011727 4.711293 5.709300 5.274126 6.494544 5.270095 6.492451 5.706282 0.000000 5.678398 5.039008 3.314756 2.595353 6.186501 6.154822 4.479027 7.675900 6.048087 5.817031 4.758801 3.931259 2.154354 6.062390 5.419583 1.112092 2.177317 4.726515 6.808723 5.684161 7.488365 7.010577 6.508698 8.151418 8.242222 8.032937 5.073892 6.538621 6.733323 6.168242 6.515017 4.794764 7.001744 0.000000 4.829338 5.762051 2.570856 3.327749 6.646720 4.908695 3.930472 6.442404 4.694780 4.429755 4.729817 4.423044 2.156431 6.154722 6.501714 1.111632 2.177620 6.094494 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4.523806 2.534479 6.363709 6.329001 1.551575 0.000000 6.771624 2.476297 5.435273 3.030350 3.751604 8.048255 5.475185 9.200915 8.318066 8.335262 4.427735 3.063250 4.375751 4.679679 1.417952 5.076051 5.809841 0.000000 7.079440 2.456934 6.541928 4.571212 2.801506 8.539508 6.048555 9.362484 9.045026 9.044676 4.664038 3.803728 5.884885 4.133314 1.417530 6.975215 7.717806 2.463065 0.000000 8.180488 3.757561 6.808363 4.373224 4.888753 9.458472 6.886424 10.608457 9.701171 9.719952 5.819545 4.471795 5.683573 5.955713 2.439036 6.201429 6.861113 1.411294 2.826094 0.000000 8.434287 3.745729 7.712674 5.544036 4.211146 9.875514 7.346175 10.746899 10.325201 10.328713 5.999602 5.003901 6.902788 5.540629 2.440905 7.819191 8.523730 2.831300 1.409697 2.440877 0.000000 8.928829 4.261905 7.837953 5.474696 5.084816 10.296167 7.716861 11.321101 10.629298 10.641548 6.495335 5.283947 6.828782 6.325713 2.827133 7.496471 8.159127 2.457435 2.454312 1.413438 1.414792 0.000000 1.021447 4.729535 3.275812 4.783213 4.213246 2.152298 2.039815 2.436413 3.230670 3.223985 2.576856 3.987687 4.408644 2.861380 6.164277 5.716640 6.261535 7.002551 6.949377 8.388226 8.343769 8.990739 0.000000 2.694060 7.055329 4.841458 6.832489 6.516001 2.207085 4.013153 1.106843 2.785140 3.514046 4.886648 6.235663 6.159012 5.178714 8.479183 7.180946 7.369637 9.261393 9.257785 10.652923 10.649116 11.292316 2.448720 0.000000 3.403795 8.099595 5.164302 7.457469 7.732045 2.184369 4.686876 1.103039 2.780660 2.783564 5.840586 7.099685 6.540542 6.385560 9.519859 7.306125 7.544228 10.156305 10.425078 11.567302 11.801083 12.331975 3.528754 1.784683 0.000000 2.695512 7.060079 4.845342 6.838846 6.517361 2.206576 4.016802 1.106826 3.513287 2.783641 4.889598 6.241359 6.164267 5.178554 8.486254 7.196038 7.724503 9.274681 9.260619 10.667435 10.654552 11.303207 2.445359 1.800875 1.784935 0.000000 2.770087 6.243222 2.491923 4.749013 6.504494 2.189040 2.939631 3.498262 1.101588 2.794971 4.272860 4.954253 3.595786 5.446406 7.461733 3.997198 3.843001 7.670361 8.661442 9.024046 9.872425 10.044033 3.672430 3.791912 3.795596 4.362523 0.000000 2.755162 6.612212 3.663229 5.718374 6.533318 2.200634 3.441801 2.771624 1.105192 3.517010 4.557876 5.538930 4.835333 5.361678 7.917807 5.539016 5.298237 8.378673 8.935974 9.743662 10.222080 10.594832 3.243085 2.559676 3.115655 3.797392 1.795403 0.000000 3.458474 7.713549 4.071341 6.442304 7.747961 2.188179 4.206553 2.791494 1.105367 2.786974 5.567874 6.491220 5.300756 6.538262 9.018572 5.683389 5.520928 9.349980 10.137541 10.726677 11.412997 11.689591 4.130354 3.144924 2.578175 3.807536 1.795763 1.792890 0.000000 2.756870 6.621502 3.676650 5.736201 6.532573 2.200674 3.450832 2.771087 3.517155 1.105161 4.562824 5.552436 4.852338 5.357226 7.933310 5.588660 6.411433 8.412327 8.939528 9.780142 10.232420 10.620295 3.233526 3.796409 3.117228 2.556769 3.813180 4.371186 3.797935 0.000000 3.458226 7.715238 4.073954 6.447091 7.745668 2.188028 4.208081 2.794520 2.784671 1.105340 5.567766 6.494511 5.304883 6.534671 9.023215 5.706016 6.169110 9.363584 10.136531 10.741912 11.415290 11.699364 4.126160 3.811091 2.583996 3.145917 3.137196 3.797270 2.563874 1.792998 0.000000 2.766653 6.242280 2.497942 4.755563 6.497407 2.188172 2.939811 3.498199 2.796473 1.101462 4.269484 4.956545 3.603803 5.437473 7.464719 4.034135 4.739745 7.685662 8.656777 9.040970 9.871953 10.053306 3.663190 4.362350 3.798530 3.789299 2.588850 3.812908 3.143698 1.795139 1.795873 0.000000 3.294181 3.234517 4.514542 4.649677 2.103315 4.715092 3.211440 4.971630 5.597193 5.588386 2.292113 3.348356 5.030302 1.089543 4.508542 6.541381 7.221251 5.708559 4.867688 6.937819 6.270390 7.188036 2.619871 4.742128 6.074445 4.738345 5.779091 5.400031 6.608282 5.387212 6.601724 5.766188 0.000000 5.698127 4.949332 3.340660 2.525987 6.155915 6.217074 4.489323 7.741624 6.084469 5.966471 4.744283 3.877715 2.136604 6.032150 5.299583 1.103141 2.189821 4.575685 6.705569 5.546144 7.387473 6.900014 6.519846 8.160679 8.326855 8.099554 5.092206 6.593883 6.781189 6.410261 6.671258 4.947310 7.017791 0.000000 4.862342 5.675396 2.616130 3.270123 6.621298 5.002083 3.950964 6.541045 4.858218 4.511393 4.719276 4.367148 2.141511 6.130390 6.387982 1.105009 2.181532 5.964856 7.789403 7.095337 8.672433 8.379647 5.811531 7.108952 6.968091 6.945658 3.885640 5.582688 5.383650 5.062644 5.066932 3.435228 6.952607 1.795198 0.000000 6.341043 6.722534 4.140848 4.327459 7.789113 6.423736 5.426205 7.932281 5.693260 6.328268 6.075403 5.536424 3.491323 7.440452 7.206472 2.197600 1.104887 6.538665 8.600752 7.467295 9.311271 8.818227 7.275099 8.265426 8.285349 8.585109 4.592057 6.125716 6.132839 7.116656 6.725356 5.370484 8.306754 2.539097 2.520335 0.000000 5.685525 5.388285 3.607559 3.271699 6.443163 6.109754 4.633193 7.559829 5.429711 6.379986 4.982024 4.337624 2.806381 6.219015 5.838899 2.200493 1.104724 5.272053 7.179569 6.248206 7.910876 7.514897 6.485654 7.697798 8.100658 8.196839 4.398821 5.598004 6.124803 7.114506 6.982027 5.543662 7.116455 2.537935 3.103887 1.789967 0.000000 4.823857 6.037660 2.927965 3.855679 6.862528 4.849619 4.088742 6.306017 3.993834 5.031579 4.931782 4.756107 2.791830 6.286912 6.820278 2.198316 1.104689 6.497005 8.178271 7.641560 9.101797 8.875636 5.748046 6.552168 6.680859 7.038586 2.906079 4.345731 4.520538 5.913246 5.459948 4.237420 7.024279 3.107673 2.533637 1.791608 1.791504 0.000000 6.336899 2.697552 4.704284 2.254463 4.099921 7.494449 4.982945 8.759539 7.668094 7.691527 4.172337 2.743143 3.513282 4.755282 2.174295 4.042926 4.793809 1.092572 3.446815 2.189643 3.923752 3.454012 6.717715 8.892500 9.652204 8.908807 6.929497 7.811054 8.655705 7.854843 8.674386 6.952559 5.836109 3.496089 4.949548 5.482561 4.315752 5.543661 0.000000 6.898797 2.661006 6.738489 5.066253 2.411721 8.392364 6.033551 9.050972 8.996309 8.988210 4.598174 4.054599 6.289423 3.753925 2.170299 7.522696 8.268252 3.444325 1.092024 3.917949 2.187768 3.451436 6.614608 8.880708 10.139274 8.878226 8.742557 8.826695 10.091782 8.816475 10.084315 8.729634 4.284235 7.381461 8.284122 9.217553 7.771037 8.608342 4.335592 0.000000 8.812036 4.639186 7.207959 4.763041 5.864552 10.003751 7.473432 11.241949 10.152611 10.177612 6.542767 5.137507 5.969273 6.844983 3.429228 6.223318 6.815574 2.166774 3.921871 1.095788 3.436444 2.179149 9.118160 11.333738 12.154157 11.351754 9.387100 10.246300 11.135900 10.293189 11.156599 9.411320 7.865185 5.430113 7.110083 7.274174 6.198453 7.701447 2.513776 5.013685 0.000000 9.228046 4.621950 8.679491 6.584792 4.838575 10.697101 8.215860 11.473496 11.194808 11.194247 6.826023 5.947257 7.934342 6.193105 3.431458 8.894642 9.591438 3.927009 2.167420 3.436452 1.095719 2.180770 9.045042 11.327175 12.547751 11.329982 10.800895 11.044959 12.290638 11.048154 12.289489 10.795976 6.794235 8.478731 9.738009 10.392378 8.963118 10.141195 5.019428 2.515169 4.346183 0.000000 10.019708 5.357327 8.874925 6.478983 6.151834 11.378815 8.797754 12.415103 11.688076 11.701888 7.588673 6.361919 7.817668 7.409858 3.922565 8.383865 9.007737 3.449107 3.446214 2.182510 2.183114 1.095432 10.086014 12.384012 13.423268 12.395964 11.076695 11.651085 12.742575 11.679258 12.753810 11.087662 8.252822 7.711735 9.268790 9.594918 8.333033 9.776041 4.360866 4.358982 2.515612 2.516687 0.000000 0.5674146 0.1478008 0.1218413 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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12994 LenP2D= 40649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -932.489836633527 -932.565901205986 -0.076064572459 -932.833699569468 -0.267798363482 -932.798758401415 0.034941168053 -932.915517670683 -0.116759269268 -932.923857076846 -0.008339406163 -932.924774585923 -0.000917509077 -932.924921562722 -0.000146976799 -932.924946105008 -0.000024542286 -932.925064135617 -0.000118030609 -932.925068625765 -0.000004490148 -932.925066017275 0.000002608490 -932.925069526708 -0.000003509434 -932.925069610761 -0.000000084053 -932.925069613111 -0.000000002350 -932.925069613413 -0.000000000302 -932.925069613474 -0.000000000061 -932.925069613445 0.000000000029 -932.925069613 18 9.286954085390e+02 -5.628725772890e+03 2.037185628269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28073711e+00 4.49448526e-01 -8.29845317e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005849347 -0.008915266 0.001074778 -0.008452897 -0.014225907 0.001592482 -0.001915839 0.004617896 -0.001438135 0.006760731 0.002333798 -0.001168988 0.013244715 0.022044169 -0.002350205 0.007981956 0.007873604 -0.000798358 0.000074135 -0.004074344 -0.000453562 -0.003423866 -0.001137278 0.000054855 0.002989371 -0.011391259 -0.003477665 0.002943542 -0.010210487 0.006032583 0.011913832 -0.001615665 0.000377937 -0.009719592 -0.001324933 -0.000789395 -0.000748570 0.007644774 0.006841480 -0.005152981 -0.019391952 0.002508671 -0.013360415 0.007114666 -0.000551346 -0.000217795 -0.001533625 0.013824622 0.000446396 -0.005391070 -0.007939789 -0.009167756 -0.011221473 0.000413899 -0.006951629 0.010089954 -0.000748880 0.002789718 -0.007715740 0.000491154 0.006814964 0.005570846 -0.000282529 0.011247407 -0.002663010 0.000280654 0.000572877 0.001686723 -0.000090134 0.002978061 0.002275260 -0.006927224 -0.003684025 -0.002924537 0.000324713 0.003127047 0.003765232 0.006201024 0.001503068 0.000950835 0.002422597 0.000931413 0.005781407 -0.005160284 -0.008244627 0.000218876 0.001401131 0.000972285 0.006796097 0.003636959 -0.008222587 -0.000099136 -0.001344155 0.001617076 0.000353957 -0.002628571 0.002205113 0.009618970 -0.001149692 -0.001266755 0.003402841 -0.004163845 0.002443404 0.003341151 -0.003751444 -0.000928061 -0.006234424 0.000725535 0.004052502 0.001199699 -0.001201584 -0.004173406 0.002209193 -0.001990351 -0.001801627 0.003903872 0.000038835 -0.002954033 -0.000706553 -0.000031084 0.000803558 -0.003760528 0.000188594 0.002563431 0.003073572 -0.000137025 0.005259207 -0.001330206 0.000141746 0.022044169 0.005752376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.930654609804 -932.930682127917 -0.000027518114 -932.930764355352 -0.000082227435 -932.930768177780 -0.000003822428 -932.930764717017 0.000003460763 -932.930769366556 -0.000004649539 -932.930769498181 -0.000000131625 -932.930769499766 -0.000000001585 -932.930769499997 -0.000000000231 -932.930769500064 -0.000000000066 -932.930769500081 -0.000000000017 -932.930769500 11 9.283196831347e+02 -5.620260268087e+03 2.033148943257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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 O O O 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0.92065 0.23007 0.16874 0.21711 1.17425 0.81428 0.72466 0.70151 0.92489 0.90995 0.87545 0.20931 0.20278 0.15970 1.17425 0.81428 0.72474 0.70072 0.92488 0.92515 0.86058 0.20990 0.22330 0.13816 1.17417 0.81393 0.74074 0.47073 0.90844 0.89910 0.86555 -0.03948 -0.05825 0.26279 1.17428 0.81397 0.76547 0.27611 0.86064 0.89686 0.83302 0.06240 -0.01818 0.19363 1.17450 0.81403 0.78242 0.34902 0.84567 0.93093 0.73940 0.21276 -0.09345 0.21750 1.17431 0.81408 0.75765 0.55333 0.85739 0.94752 0.81205 0.11434 0.16207 0.23987 1.17437 0.81407 0.76617 0.31131 0.79922 0.95457 0.82499 -0.08441 -0.16420 0.20649 1.17425 0.81419 0.72626 0.65674 0.94495 0.85209 0.88347 0.16631 0.11924 0.11517 1.17427 0.81438 0.72762 0.68153 0.92434 0.90877 0.86426 0.23558 0.20888 0.14493 1.17435 0.81406 0.75211 0.55691 0.94865 0.91871 0.76095 0.06148 0.13422 0.23644 1.17435 0.81406 0.75105 0.55308 0.91249 0.94548 0.76701 0.04714 0.20408 0.23623 1.17441 0.81412 0.75457 0.53626 0.91436 0.93662 0.75340 -0.02304 0.11966 0.24820 1.17442 0.81414 0.75502 0.52777 0.92414 0.92574 0.75434 0.04978 0.03180 0.24797 1.17441 0.81417 0.75494 0.53116 0.93625 0.90872 0.76027 0.13871 -0.01726 0.24715 0.49849 0.18654 0.50987 0.27069 0.50964 0.25803 0.50992 0.27097 0.50654 0.22475 0.51060 0.28145 0.51052 0.28322 0.51065 0.28184 0.51052 0.28353 0.50640 0.22353 0.51365 0.22959 0.51180 0.26449 0.51090 0.27424 0.51142 0.26754 0.51027 0.26256 0.50983 0.26385 0.50603 0.17677 0.51073 0.20345 0.51594 0.25943 0.51601 0.25767 0.51592 0.25709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.431187 -0.290382 -0.112588 -0.069234 -0.006485 0.306187 0.235593 -0.756156 -0.696764 -0.695939 -0.037727 0.141813 0.027230 -0.432622 0.397404 -0.452676 -0.684550 -0.357879 -0.404979 -0.228548 -0.205106 -0.248516 0.314970 0.219434 0.232331 0.219109 0.268704 0.207945 0.206261 0.207511 0.205951 0.270064 0.256760 0.223707 0.214857 0.221044 0.227172 0.226321 0.317201 0.285827 0.224637 0.226320 0.226983 0.00000 -1.39928208e+00 4.57387171e-01 -1.00521455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5566 1.1626 -0.2555 3.7505 -111.7848 -122.3053 -136.0203 -9.1208 0.6797 -0.9685 11.5853 1.0648 -12.6502 -9.1208 0.6797 -0.9685 47.8464 19.5500 -6.8936 6.0072 30.5004 -2.8583 -1.3205 7.5539 -1.2090 -0.7735 -8274.2578 -2273.3027 -401.0916 -128.6206 -27.0056 -108.9707 -32.0770 -38.3327 -15.0835 -1836.8601 -1724.6546 -478.1377 -25.3464 -11.0549 -32.9895 0 -932.9307695 4.807E-9 2.62E-5 8.6134203,0.7916635,-9.4050838,-6.7810667,0.5053035,-0.7200586 C01 [X(C17H21N5)] -1.3992821 0.4573872 -0.1005215 @ -0.000049796 0.000016492 0.000005858 -0.000015524 0.000065958 0.000063577 0.000018709 0.000005088 0.000011436 0.000013650 0.000019036 -0.000022696 0.000027866 -0.000068676 -0.000159084 0.000033209 0.000013158 -0.000003369 0.000009354 -0.000026422 -0.000026793 0.000021941 -0.000001305 -0.000000931 -0.000010713 0.000018237 -0.000013744 -0.000016342 0.000024125 0.000016214 0.000001395 0.000035886 -0.000041255 0.000028642 -0.000057195 -0.000000708 -0.000063967 0.000007624 -0.000002049 -0.000052397 -0.000004162 0.000115072 -0.000008091 -0.000005614 0.000041076 0.000022231 0.000032590 0.000051637 -0.000002586 -0.000006503 -0.000042553 -0.000008483 0.000010738 -0.000024122 0.000011486 -0.000000919 0.000010944 0.000005361 -0.000009869 -0.000004131 -0.000000472 0.000003878 -0.000005440 0.000000577 -0.000007094 0.000003508 0.000011218 -0.000008135 0.000002643 -0.000007987 0.000002058 0.000010068 0.000002764 0.000003559 -0.000000594 -0.000007036 0.000000097 -0.000009107 -0.000000935 -0.000007057 0.000007218 -0.000000446 -0.000005171 0.000012614 0.000015918 -0.000001492 0.000003031 0.000003878 -0.000012829 -0.000010941 0.000014112 -0.000002358 -0.000001350 -0.000000619 -0.000005650 -0.000008312 0.000012558 0.000001878 0.000015026 -0.000018096 -0.000008750 -0.000005862 0.000006032 -0.000006780 -0.000002291 -0.000006780 0.000003955 -0.000009471 -0.000009113 0.000000386 0.000007010 0.000012620 -0.000000223 0.000008902 0.000002315 -0.000002313 0.000010788 -0.000000592 -0.000003849 -0.000001212 0.000004052 0.000000880 -0.000001953 0.000001625 -0.000008404 0.000001336 -0.000001542 -0.000004852 0.000000010 274.2153999999998 AuxInfo=1/0/N:17,8,9,10,16,22,20,21,18,19,14,15,11,13,7,12,6,5,3,4,1,2/E:(2,3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:43NNN2N2N2CC3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s1s3;s6;s6;s6;s7;s2s4s11;s3s4;s5s11;s2;s13;s16;s15;s15;s18;s19;s20s21;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000223751 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 274.2153999999998 0 1 AuxInfo=1/0/N:17,8,9,10,16,22,20,21,18,19,14,15,11,13,7,12,6,5,3,4,1,2/E:(2,3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:43NNN2N2N2CC3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s1s3;s6;s6;s6;s7;s2s4s11;s3s4;s5s11;s2;s13;s16;s15;s15;s18;s19;s20s21;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19602.inp" -scrdir="/scratch/" chk=000223751-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223751 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000028 0.009377 0.002597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.221982e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.8608833748 262 612 262 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2153999999998 AuxInfo=1/0/N:17,8,9,10,16,22,20,21,18,19,14,15,11,13,7,12,6,5,3,4,1,2/E:(2,3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:43NNN2N2N2CC3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s1s3;s6;s6;s6;s7;s2s4s11;s3s4;s5s11;s2;s13;s16;s15;s15;s18;s19;s20s21;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708518 0.000000 2.379590 4.116618 0.000000 4.236228 2.488720 2.450766 0.000000 4.496630 1.410772 4.644129 3.642113 0.000000 1.499605 6.132810 2.987379 5.282196 5.994173 0.000000 1.372840 3.603729 1.370614 2.863514 3.732518 2.582119 0.000000 2.431767 7.070704 4.460460 6.616150 6.647753 1.549031 3.777626 0.000000 2.503088 6.631215 3.158896 5.468791 6.663280 1.551195 3.171974 2.537894 0.000000 2.502678 6.634206 3.165522 5.477077 6.660709 1.550979 3.175435 2.538586 2.550443 0.000000 2.444042 2.264876 2.420474 2.485251 2.303631 3.877722 1.438803 4.827270 4.497288 4.497959 0.000000 3.708811 1.397047 2.738359 1.369138 2.310512 5.019132 2.437035 6.137846 5.434489 5.440030 1.429290 0.000000 3.630330 3.638747 1.376631 1.365610 4.551483 4.363833 2.369878 5.825164 4.417421 4.425753 2.740164 2.287137 0.000000 3.216608 2.207228 3.832898 3.606227 1.354816 4.714593 2.682580 5.297414 5.474357 5.469843 1.432360 2.276435 4.125861 0.000000 6.120898 1.434873 5.271883 3.174437 2.450012 7.519058 4.956714 8.499320 7.942547 7.949074 3.679309 2.570830 4.509886 3.559905 0.000000 4.830364 4.938473 2.452361 2.459572 5.986912 5.223505 3.725079 6.762177 5.003479 5.033266 4.252778 3.680990 1.513494 5.636102 5.559954 0.000000 5.361495 5.737713 3.172900 3.399554 6.745576 5.587513 4.397933 7.092252 4.929730 5.646745 5.009509 4.523806 2.534479 6.363709 6.329000 1.551576 0.000000 6.771624 2.476297 5.435273 3.030350 3.751604 8.048254 5.475184 9.200914 8.318066 8.335262 4.427734 3.063250 4.375751 4.679678 1.417951 5.076051 5.809841 0.000000 7.079440 2.456934 6.541928 4.571212 2.801506 8.539507 6.048554 9.362483 9.045026 9.044676 4.664037 3.803728 5.884885 4.133314 1.417530 6.975215 7.717806 2.463065 0.000000 8.180488 3.757561 6.808364 4.373224 4.888753 9.458472 6.886424 10.608457 9.701171 9.719952 5.819545 4.471795 5.683573 5.955713 2.439036 6.201430 6.861113 1.411294 2.826094 0.000000 8.434287 3.745730 7.712675 5.544036 4.211147 9.875515 7.346175 10.746899 10.325201 10.328713 5.999602 5.003902 6.902788 5.540629 2.440906 7.819191 8.523730 2.831300 1.409698 2.440877 0.000000 8.928828 4.261905 7.837953 5.474696 5.084816 10.296167 7.716860 11.321100 10.629297 10.641548 6.495334 5.283947 6.828781 6.325713 2.827133 7.496471 8.159127 2.457435 2.454312 1.413438 1.414791 0.000000 1.021447 4.729535 3.275813 4.783213 4.213245 2.152298 2.039815 2.436413 3.230671 3.223985 2.576856 3.987687 4.408645 2.861380 6.164276 5.716640 6.261535 7.002551 6.949376 8.388226 8.343769 8.990739 0.000000 2.694060 7.055330 4.841459 6.832489 6.516001 2.207086 4.013154 1.106843 2.785141 3.514046 4.886648 6.235663 6.159013 5.178715 8.479183 7.180947 7.369638 9.261393 9.257785 10.652924 10.649117 11.292316 2.448720 0.000000 3.403795 8.099595 5.164303 7.457469 7.732044 2.184370 4.686876 1.103039 2.780661 2.783564 5.840586 7.099685 6.540543 6.385561 9.519859 7.306126 7.544228 10.156305 10.425077 11.567302 11.801084 12.331975 3.528754 1.784684 0.000000 2.695511 7.060079 4.845342 6.838846 6.517360 2.206577 4.016802 1.106825 3.513287 2.783641 4.889599 6.241359 6.164267 5.178554 8.486253 7.196037 7.724502 9.274681 9.260619 10.667435 10.654552 11.303207 2.445359 1.800874 1.784935 0.000000 2.770088 6.243223 2.491923 4.749014 6.504495 2.189040 2.939632 3.498262 1.101588 2.794971 4.272861 4.954253 3.595787 5.446406 7.461733 3.997198 3.843001 7.670361 8.661442 9.024047 9.872426 10.044033 3.672431 3.791912 3.795597 4.362523 0.000000 2.755162 6.612212 3.663228 5.718374 6.533317 2.200634 3.441801 2.771623 1.105192 3.517010 4.557876 5.538929 4.835333 5.361678 7.917807 5.539016 5.298237 8.378672 8.935974 9.743662 10.222080 10.594831 3.243085 2.559676 3.115655 3.797391 1.795403 0.000000 3.458474 7.713548 4.071340 6.442304 7.747960 2.188179 4.206553 2.791494 1.105367 2.786974 5.567873 6.491219 5.300757 6.538262 9.018571 5.683389 5.520928 9.349979 10.137540 10.726677 11.412997 11.689590 4.130354 3.144924 2.578176 3.807535 1.795762 1.792890 0.000000 2.756870 6.621502 3.676651 5.736202 6.532573 2.200674 3.450833 2.771087 3.517156 1.105162 4.562824 5.552436 4.852339 5.357226 7.933310 5.588661 6.411434 8.412327 8.939528 9.780142 10.232421 10.620295 3.233526 3.796410 3.117227 2.556769 3.813180 4.371186 3.797935 0.000000 3.458226 7.715238 4.073953 6.447091 7.745667 2.188028 4.208081 2.794520 2.784671 1.105340 5.567766 6.494510 5.304884 6.534670 9.023215 5.706016 6.169110 9.363583 10.136530 10.741911 11.415290 11.699363 4.126160 3.811091 2.583996 3.145916 3.137195 3.797269 2.563874 1.792997 0.000000 2.766653 6.242279 2.497942 4.755563 6.497406 2.188171 2.939811 3.498199 2.796473 1.101462 4.269484 4.956544 3.603804 5.437473 7.464718 4.034135 4.739746 7.685662 8.656777 9.040970 9.871953 10.053306 3.663190 4.362350 3.798530 3.789299 2.588850 3.812908 3.143697 1.795139 1.795872 0.000000 3.294180 3.234517 4.514543 4.649677 2.103315 4.715092 3.211439 4.971629 5.597193 5.588386 2.292113 3.348356 5.030303 1.089544 4.508542 6.541381 7.221251 5.708559 4.867687 6.937819 6.270391 7.188036 2.619870 4.742128 6.074445 4.738345 5.779092 5.400030 6.608282 5.387212 6.601724 5.766187 0.000000 5.698127 4.949332 3.340660 2.525987 6.155916 6.217073 4.489323 7.741623 6.084469 5.966470 4.744284 3.877715 2.136603 6.032150 5.299583 1.103141 2.189821 4.575685 6.705570 5.546145 7.387473 6.900014 6.519846 8.160679 8.326856 8.099554 5.092206 6.593882 6.781188 6.410262 6.671258 4.947310 7.017791 0.000000 4.862342 5.675396 2.616129 3.270124 6.621299 5.002082 3.950964 6.541044 4.858218 4.511393 4.719276 4.367147 2.141510 6.130389 6.387981 1.105009 2.181533 5.964856 7.789403 7.095338 8.672433 8.379647 5.811531 7.108952 6.968091 6.945657 3.885640 5.582687 5.383650 5.062644 5.066932 3.435228 6.952606 1.795198 0.000000 6.341043 6.722534 4.140847 4.327459 7.789114 6.423736 5.426205 7.932281 5.693260 6.328268 6.075403 5.536424 3.491323 7.440452 7.206472 2.197601 1.104887 6.538665 8.600752 7.467296 9.311271 8.818227 7.275099 8.265427 8.285350 8.585108 4.592057 6.125716 6.132839 7.116657 6.725356 5.370485 8.306754 2.539097 2.520335 0.000000 5.685525 5.388285 3.607558 3.271700 6.443163 6.109753 4.633193 7.559829 5.429711 6.379986 4.982024 4.337624 2.806381 6.219014 5.838898 2.200493 1.104724 5.272053 7.179569 6.248207 7.910876 7.514897 6.485654 7.697799 8.100658 8.196838 4.398821 5.598004 6.124802 7.114507 6.982027 5.543662 7.116454 2.537935 3.103888 1.789967 0.000000 4.823857 6.037660 2.927964 3.855679 6.862528 4.849618 4.088742 6.306016 3.993833 5.031579 4.931782 4.756107 2.791829 6.286911 6.820277 2.198316 1.104690 6.497005 8.178271 7.641560 9.101798 8.875636 5.748046 6.552168 6.680859 7.038585 2.906079 4.345731 4.520537 5.913246 5.459947 4.237420 7.024278 3.107672 2.533637 1.791608 1.791505 0.000000 6.336899 2.697552 4.704284 2.254463 4.099921 7.494449 4.982945 8.759538 7.668093 7.691526 4.172337 2.743143 3.513281 4.755282 2.174295 4.042926 4.793809 1.092572 3.446815 2.189643 3.923752 3.454012 6.717715 8.892500 9.652204 8.908807 6.929497 7.811053 8.655704 7.854843 8.674386 6.952558 5.836109 3.496089 4.949548 5.482561 4.315752 5.543661 0.000000 6.898797 2.661006 6.738490 5.066253 2.411721 8.392364 6.033551 9.050972 8.996309 8.988210 4.598174 4.054600 6.289423 3.753926 2.170299 7.522696 8.268252 3.444324 1.092023 3.917949 2.187768 3.451435 6.614608 8.880709 10.139274 8.878227 8.742558 8.826695 10.091782 8.816475 10.084315 8.729634 4.284235 7.381462 8.284122 9.217554 7.771037 8.608342 4.335592 0.000000 8.812036 4.639186 7.207959 4.763040 5.864553 10.003751 7.473431 11.241948 10.152611 10.177611 6.542767 5.137507 5.969272 6.844983 3.429228 6.223318 6.815574 2.166774 3.921871 1.095788 3.436444 2.179149 9.118159 11.333738 12.154157 11.351754 9.387100 10.246300 11.135899 10.293190 11.156599 9.411319 7.865184 5.430113 7.110084 7.274174 6.198454 7.701447 2.513776 5.013684 0.000000 9.228046 4.621950 8.679491 6.584791 4.838575 10.697101 8.215860 11.473496 11.194808 11.194246 6.826023 5.947257 7.934342 6.193105 3.431458 8.894642 9.591438 3.927009 2.167420 3.436451 1.095719 2.180770 9.045041 11.327175 12.547751 11.329982 10.800896 11.044959 12.290638 11.048154 12.289488 10.795975 6.794235 8.478731 9.738009 10.392378 8.963118 10.141195 5.019428 2.515169 4.346183 0.000000 10.019708 5.357327 8.874926 6.478983 6.151835 11.378815 8.797754 12.415103 11.688076 11.701889 7.588673 6.361919 7.817668 7.409858 3.922565 8.383865 9.007737 3.449108 3.446215 2.182510 2.183114 1.095433 10.086014 12.384012 13.423269 12.395964 11.076695 11.651086 12.742575 11.679259 12.753810 11.087662 8.252822 7.711735 9.268790 9.594918 8.333033 9.776041 4.360866 4.358982 2.515612 2.516687 0.000000 C17H21N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2153999999998 AuxInfo=1/0/N:17,8,9,10,16,22,20,21,18,19,14,15,11,13,7,12,6,5,3,4,1,2/E:(2,3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2/rA:43NNN2N2N2CC3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1;s1s3;s6;s6;s6;s7;s2s4s11;s3s4;s5s11;s2;s13;s16;s15;s15;s18;s19;s20s21;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5674145 0.1478008 0.1218413 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= 15225 NPrTT= 77553 LenC2= 12994 LenP2D= 40649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -932.513352177475 -932.586473760503 -0.073121583027 -932.843600317765 -0.257126557263 -932.807789591253 0.035810726512 -932.921694029809 -0.113904438556 -932.929758969845 -0.008064940036 -932.930559060790 -0.000800090945 -932.930688625899 -0.000129565109 -932.930709406826 -0.000020780927 -932.930776951545 -0.000067544720 -932.930776588612 0.000000362933 -932.930777473303 -0.000000884691 -932.930777608564 -0.000000135261 -932.930777644190 -0.000000035626 -932.930777647098 -0.000000002908 -932.930777647378 -0.000000000279 -932.930777647378 0.000000000000 -932.930777647393 -0.000000000015 -932.930777647 18 9.283196223000e+02 -5.620260116899e+03 2.033148833577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630126. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 7.63D+02 1.91D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.50D+02 2.87D+00. 129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 8.53D-01 1.04D-01. 129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.24D-04 1.38D-03. 81 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.98D-08 2.33D-05. 14 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.02D-11 3.38D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.37D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.783 -1.624 234.132 0.295 7.841 119.669 603.003 -2.553 475.100 2.675 30.805 189.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4227.900S Sun Dec 3 06:02:03 2017 -14.08355 -14.03423 -14.03402 -13.99716 -13.99205 -9.99706 -9.97760 -9.96998 -9.96267 -9.95043 -9.94015 -9.92306 -9.90303 -9.90215 -9.90191 -9.90036 -9.89977 -9.89676 -9.89327 -9.88316 -9.88287 -9.88222 -0.97329 -0.91009 -0.87127 -0.80922 -0.79547 -0.75240 -0.74743 -0.71760 -0.68706 -0.67124 -0.66799 -0.63493 -0.62051 -0.61032 -0.59809 -0.57488 -0.56006 -0.53502 -0.53067 -0.51497 -0.50184 -0.46975 -0.46055 -0.45014 -0.43222 -0.42408 -0.41763 -0.40574 -0.40482 -0.39345 -0.38772 -0.38282 -0.38056 -0.37783 -0.37352 -0.36740 -0.35148 -0.35028 -0.33503 -0.33346 -0.32540 -0.31939 -0.31746 -0.31165 -0.30562 -0.29995 -0.29789 -0.29653 -0.29518 -0.26198 -0.25408 -0.24276 -0.23652 -0.22158 -0.20485 -0.20144 -0.19169 -0.07340 -0.04822 -0.03377 -0.01998 0.00814 0.03875 0.07627 0.08860 0.09318 0.09793 0.10193 0.10498 0.11112 0.11358 0.11659 0.11970 0.12189 0.13019 0.13657 0.14346 0.14495 0.15173 0.15475 0.15677 0.16165 0.16635 0.16803 0.16931 0.17381 0.17700 0.18294 0.18639 0.18818 0.20111 0.20404 0.20902 0.21188 0.22036 0.22667 0.23339 0.23699 0.24611 0.24823 0.25077 0.25347 0.26378 0.27040 0.27628 0.27985 0.28267 0.28733 0.28971 0.29606 0.29865 0.30468 0.30598 0.31206 0.32071 0.32448 0.33197 0.33878 0.34466 0.34729 0.36236 0.36418 0.36725 0.36863 0.37787 0.38208 0.38618 0.38757 0.39339 0.39498 0.39643 0.40093 0.40701 0.41536 0.41789 0.42387 0.42808 0.43311 0.44195 0.44798 0.44875 0.47039 0.47688 0.48140 0.48411 0.49034 0.49403 0.49627 0.54462 0.54820 0.56769 0.58288 0.58415 0.58702 0.60217 0.61085 0.62588 0.62946 0.63605 0.64171 0.65699 0.66857 0.67591 0.71387 0.72221 0.73223 0.74463 0.76490 0.77885 0.80967 0.82862 0.84165 0.87069 0.88400 0.90258 0.91943 0.92336 0.93594 0.95375 0.95931 0.96523 0.97780 0.98515 0.98900 1.00013 1.02117 1.03131 1.04269 1.04900 1.06456 1.07182 1.08394 1.08728 1.10228 1.11471 1.13177 1.13713 1.13995 1.15123 1.16674 1.18481 1.19585 1.20695 1.21080 1.23803 1.25346 1.26056 1.26711 1.30319 1.32203 1.36286 1.40649 1.45107 1.46686 1.49099 1.52989 1.54370 1.57837 22.30408 22.37109 22.47286 22.50946 22.56224 22.56558 22.58713 22.60328 22.61913 22.62879 22.63141 22.64026 22.64846 22.66484 22.68959 22.74305 22.77973 31.47327 31.51105 31.52677 31.55691 31.58644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.431173 -0.290369 -0.112543 -0.069224 -0.006485 0.306153 0.235581 -0.756135 -0.696775 -0.695943 -0.037737 0.141789 0.027209 -0.432612 0.397417 -0.452699 -0.684545 -0.357886 -0.404993 -0.228536 -0.205110 -0.248513 0.314966 0.219427 0.232330 0.219107 0.268709 0.207948 0.206259 0.207515 0.205962 0.270072 0.256761 0.223706 0.214861 0.221044 0.227172 0.226321 0.317204 0.285823 0.224634 0.226323 0.226982 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 N N N N N C C C C C C C C C C C C C C C C C -0.116207 -0.290369 -0.112543 -0.069224 -0.006485 0.306153 0.235581 -0.085272 -0.013859 -0.012394 -0.037737 0.141789 0.027209 -0.175851 0.397417 -0.014132 -0.010007 -0.040682 -0.119170 -0.003903 0.021213 -0.021531 0.00000 1.39206750e+00 -4.79498590e-01 -9.61291025e-02 3.53783298e+02 -1.62388203e+00 2.34132439e+02 2.94721264e-01 7.84090554e+00 1.19668567e+02 -4.2824 -0.0002 0.0002 0.0007 3.6915 6.3545 29.2175 31.1016 39.0929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1487 31.0956 39.0915 55.2719 78.7906 82.3175 102.4333 133.3855 157.6656 196.1443 198.2345 206.2753 208.3857 248.6659 255.0805 261.4932 269.5104 278.7704 296.1516 334.1248 349.1244 376.3937 383.7368 411.6445 413.2901 449.6954 462.1491 474.9158 490.9858 517.6012 583.3078 601.9643 616.6677 631.5544 676.7867 679.3349 703.0558 713.4401 728.0884 749.6778 772.7136 791.1042 794.9128 803.9618 829.4523 860.7801 900.8784 913.3203 917.7268 921.8452 940.7620 951.3372 967.8675 987.1591 992.2174 1005.9746 1007.2374 1023.8118 1032.3062 1033.4569 1045.9918 1057.7120 1066.1923 1095.2988 1115.9528 1169.8503 1172.6754 1190.4378 1219.6101 1226.0814 1235.3485 1236.6787 1265.9241 1283.5697 1311.0367 1324.1593 1341.0294 1367.4169 1368.3486 1370.3578 1380.7606 1388.8316 1394.4787 1394.9431 1410.7706 1428.8781 1447.5708 1452.3469 1457.9353 1465.8158 1467.0926 1472.1232 1473.9373 1484.6007 1486.8742 1489.5770 1499.0135 1503.3508 1535.8440 1584.1530 1596.4739 1614.4633 2972.1681 2982.9314 2983.3342 2987.4136 3013.7821 3062.9818 3072.0150 3077.2536 3081.5838 3083.6457 3095.3102 3097.7000 3106.6739 3110.5625 3128.1565 3140.1149 3159.1757 3171.1957 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