Gaussian 09 GINC-KIMIK2072 CBGUSER 000210321 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.6469999999998 0 1 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,8,21,15,16,14,7,1,6,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:41ClNN2N2NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;s7;s7;s8s9;s8s10;s8;s2s4s5;s2;s3s4s6;s15;s15;s17;s18;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s5;s5;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5886.inp" -scrdir="/scratch/" chk=000210321.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 000210321 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 35 14 14 14 14 14 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 34.9688527 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 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 3 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 17 17 18 18 19 19 20 20 21 7 14 15 7 16 14 16 14 36 37 16 38 39 9 10 11 12 13 22 11 23 24 12 25 26 27 28 29 30 31 32 33 17 18 19 34 20 35 21 40 21 41 1.7235 1.5609 1.4124 1.4422 1.4644 1.3203 1.3379 1.4306 1.4089 1.0112 1.0178 1.4038 1.0114 1.0113 1.5526 1.5468 1.5423 1.5417 1.5323 1.1171 1.5323 1.1096 1.1061 1.5339 1.1078 1.1057 1.1098 1.1045 1.1045 1.1103 1.0952 1.0961 1.0949 1.4088 1.4073 1.3945 1.0923 1.3948 1.0959 1.3981 1.0912 1.3974 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 7 14 14 14 36 16 16 38 2 2 2 3 3 9 11 11 11 12 12 13 7 7 7 11 11 23 7 7 7 12 12 25 8 8 8 9 9 27 8 8 8 10 10 29 8 8 8 31 31 32 2 2 4 2 2 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 16 16 36 37 37 38 39 39 3 9 10 9 10 10 12 13 22 13 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 4 5 5 17 18 18 4 6 6 19 34 34 20 35 35 21 40 40 21 41 41 19 20 20 118.7215 120.0969 120.3009 121.5144 116.1664 118.0322 115.2966 113.8084 116.5662 116.4919 114.9686 111.4856 105.6711 108.7989 110.0121 108.7093 112.1646 109.5817 110.586 108.7529 110.6199 108.7497 108.5008 110.861 109.9124 109.9453 109.9866 109.8532 106.1753 110.5408 109.7153 110.9356 109.6725 109.4319 106.4567 111.4269 109.523 110.3613 109.3045 109.7675 106.3208 111.2358 110.4389 109.7855 109.6689 109.2744 106.3096 111.3565 111.6766 111.4531 107.297 107.4349 107.3882 123.6664 118.8202 117.5089 120.4388 119.1447 120.4165 125.4591 120.3395 114.1322 119.7486 120.1029 120.1483 119.8543 119.7263 120.414 119.0476 120.4408 120.5108 118.9792 120.4877 120.533 119.0254 119.0227 121.9519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 14 14 14 15 15 15 7 7 15 15 7 7 14 14 16 16 16 7 7 16 16 14 14 36 36 37 37 38 38 39 39 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 18 18 2 2 17 17 15 15 34 34 15 15 35 35 17 17 40 40 18 18 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 14 14 14 14 15 15 15 15 7 7 7 16 16 14 14 16 16 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 9 10 3 9 10 4 5 4 5 17 18 17 18 2 9 10 4 6 2 5 3 6 2 4 2 4 3 4 3 4 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 31 32 33 31 32 33 31 32 33 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 19 34 19 34 20 35 20 35 21 40 21 40 21 41 21 41 1 20 1 20 1 19 1 19 -15.9487 103.5497 -135.8256 153.3442 -87.1573 33.4674 4.3734 -176.4112 -164.8971 14.3183 -115.9924 64.0463 53.1301 -126.8312 13.6609 -103.2305 133.5906 0.367 -176.424 10.2126 -169.0124 -13.4535 163.5119 31.4391 -149.2971 170.6814 -10.0548 -162.9047 19.9591 -21.9602 160.9036 171.6616 49.8532 -66.6758 -67.8723 170.3193 53.7903 53.258 -68.5504 174.9206 -170.3048 68.6202 -48.7216 68.1094 -52.9655 -170.3074 -53.7678 -174.8428 67.8154 58.2488 -62.8118 -179.531 -179.5502 59.3892 -57.3301 -60.5061 178.4333 61.7141 -58.8527 179.1297 62.2216 178.9666 56.9489 -59.9591 59.9042 -62.1135 -179.0215 179.013 -61.0557 59.058 -59.3966 60.5347 -179.3516 59.8163 179.7476 -60.1387 -55.5197 65.6684 -178.0817 66.2452 -172.5667 -56.3168 -177.2363 -56.0482 60.2017 56.7351 179.1985 -64.6382 177.8355 -59.7012 56.4621 -65.7318 56.7316 172.8949 -179.5549 0.279 0.4059 -179.7602 179.8766 -0.9604 -0.0847 179.0783 -0.3369 179.9913 179.8292 0.1575 -0.2955 179.8056 -179.4527 0.6484 179.9963 -0.049 -0.3322 179.6225 -179.6775 0.3678 0.2214 -179.7333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12922 LenP2D= 41333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.82D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00335 0.00361 0.00477 0.00502 0.00581 0.00638 0.01097 0.01350 0.01564 0.01658 0.01749 0.01822 0.01854 0.01945 0.01995 0.02073 0.02096 0.02114 0.02135 0.02139 0.02144 0.02157 0.02214 0.03658 0.03670 0.03915 0.04012 0.04466 0.04660 0.04787 0.04822 0.05089 0.05432 0.05493 0.05534 0.05606 0.05965 0.06612 0.06723 0.07981 0.08120 0.08164 0.08229 0.08721 0.08774 0.10569 0.12155 0.13363 0.15347 0.15406 0.15826 0.15926 0.15980 0.15998 0.16000 0.16012 0.16015 0.16025 0.16053 0.16115 0.16279 0.17696 0.19507 0.21896 0.22190 0.23231 0.24119 0.24895 0.25000 0.25090 0.25678 0.26323 0.26802 0.27156 0.27586 0.28079 0.28278 0.28387 0.29208 0.29336 0.29932 0.29965 0.31877 0.32610 0.32675 0.32843 0.32961 0.33033 0.33189 0.33201 0.33521 0.34132 0.34224 0.34247 0.34372 0.34559 0.34667 0.34723 0.34988 0.39906 0.40496 0.41030 0.41560 0.42415 0.44506 0.44710 0.45094 0.45536 0.45690 0.45752 0.45837 0.46307 0.48684 0.50077 0.56454 0.59613 RFO step: Lambda=-2.76740192D-08. 1 2 0.00089712 0.00000040 0.00000129 0.00000128 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 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.44472 2.93644 2.62734 2.72069 2.76976 2.50637 2.53029 2.66661 2.60942 1.91984 1.92143 2.61639 1.91869 1.91906 2.95195 2.92599 2.92702 2.92927 2.91609 2.10477 2.92187 2.09716 2.09237 2.92057 2.08970 2.09323 2.09251 2.09475 2.09400 2.09145 2.09101 2.09235 2.09120 2.68267 2.68531 2.66726 2.06802 2.66989 2.06907 2.66381 2.06687 2.66179 2.06701 2.04082 2.11927 2.10962 2.05199 2.00717 2.13677 2.03385 2.11254 2.07359 2.08135 2.12529 1.92778 1.88600 1.91242 1.92936 1.89525 1.91304 1.91335 1.94569 1.88264 1.94586 1.88310 1.89089 1.94571 1.89847 1.89955 1.90336 1.93040 1.88511 1.93127 1.89716 1.91647 1.92339 1.90727 1.88776 1.95011 1.90038 1.92166 1.89869 1.91481 1.87651 1.95553 1.91890 1.90356 1.91037 1.89346 1.88032 1.94431 1.92960 1.94433 1.87996 1.88273 1.88024 2.16286 2.06682 2.05306 2.09631 2.10722 2.07964 2.22245 2.08960 1.97073 2.10703 2.07729 2.09886 2.10620 2.08497 2.09201 2.07347 2.10757 2.10214 2.07301 2.10783 2.10234 2.07828 2.07793 2.12696 -0.56037 1.55210 -2.64753 2.75548 -1.41524 0.66831 0.26155 -2.91325 -3.05327 0.05511 -1.61171 1.53650 1.71096 -1.42401 0.50699 -1.57948 2.60448 -0.16393 3.01057 0.11714 -2.99148 -0.18567 2.92490 0.09783 -3.07487 -3.05061 0.05987 3.03389 -0.07930 -0.02660 -3.13979 3.06565 0.96625 -1.08364 -1.10605 3.07774 1.02785 0.98249 -1.11691 3.11639 -3.05705 1.11176 -0.95018 1.11912 -0.99526 -3.05719 -0.99020 -3.10458 1.11667 0.96139 -1.13619 3.09377 3.12450 1.02692 -1.02630 -1.08481 3.10079 1.04758 -0.98086 -3.10933 1.11573 3.13932 1.01084 -1.04728 1.06505 -1.06342 -3.12155 3.11366 -1.07974 1.01040 -1.02491 1.06488 -3.12816 1.04471 3.13449 -1.05854 -0.98189 1.11669 -3.11820 1.11463 -3.06998 -1.02169 -3.09792 -0.99935 1.04895 1.01255 -3.13729 -1.08991 3.11133 -1.03852 1.00886 -1.09978 1.03356 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0.00011 0.00006 0.00021 0.00004 0.00008 -0.00007 -0.00003 0.00001 0.00004 -0.00015 -0.00012 0.00001 0.00005 -0.00003 0.00001 0.00003 -0.00007 0.00001 -0.00010 -0.00005 0.00006 -0.00009 0.00002 -0.00009 0.00005 0.00010 0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00005 -0.00008 -0.00001 0.00012 0.00005 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00006 0.00006 0.00003 0.00004 -0.00012 -0.00008 0.00007 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00007 0.00008 -0.00001 0.00002 -0.00003 0.00001 -0.00009 0.00000 0.00007 0.00006 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00016 -0.00016 0.00005 -0.00007 0.00002 0.00000 -0.00004 0.00004 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00042 0.00055 0.00051 0.00066 0.00079 0.00075 -0.00002 -0.00034 -0.00027 -0.00058 0.00074 0.00050 0.00098 0.00074 -0.00045 -0.00059 -0.00044 0.00013 0.00018 -0.00031 -0.00001 0.00027 0.00022 -0.00002 -0.00031 0.00012 -0.00017 0.00000 0.00004 -0.00006 -0.00001 0.00031 0.00027 0.00021 0.00044 0.00041 0.00035 0.00028 0.00024 0.00018 -0.00041 -0.00043 -0.00047 -0.00043 -0.00045 -0.00049 -0.00037 -0.00038 -0.00042 -0.00022 -0.00023 -0.00021 -0.00019 -0.00021 -0.00018 -0.00021 -0.00023 -0.00020 0.00014 0.00019 0.00021 0.00012 0.00017 0.00019 0.00015 0.00020 0.00022 -0.00012 -0.00012 -0.00011 -0.00005 -0.00005 -0.00003 -0.00009 -0.00010 -0.00008 0.00004 0.00006 0.00002 0.00011 0.00013 0.00009 0.00012 0.00014 0.00010 0.00015 0.00009 0.00007 0.00012 0.00007 0.00005 0.00014 0.00009 0.00006 -0.00011 0.00002 0.00013 0.00026 0.00003 0.00002 -0.00021 -0.00022 0.00004 0.00003 -0.00009 -0.00010 0.00011 0.00009 0.00012 0.00010 -0.00001 -0.00014 0.00000 -0.00013 -0.00007 0.00007 -0.00005 0.00009 3.44463 2.93649 2.62744 2.72073 2.76973 2.50636 2.53032 2.66663 2.60946 1.91982 1.92143 2.61639 1.91868 1.91905 2.95199 2.92592 2.92702 2.92927 2.91608 2.10478 2.92185 2.09717 2.09238 2.92056 2.08970 2.09322 2.09251 2.09475 2.09399 2.09147 2.09100 2.09234 2.09119 2.68264 2.68533 2.66724 2.06803 2.66986 2.06907 2.66380 2.06687 2.66176 2.06701 2.04087 2.11918 2.10962 2.05211 2.00722 2.13680 2.03385 2.11252 2.07358 2.08135 2.12530 1.92784 1.88607 1.91245 1.92941 1.89514 1.91296 1.91342 1.94567 1.88263 1.94585 1.88307 1.89088 1.94564 1.89855 1.89954 1.90338 1.93037 1.88512 1.93118 1.89715 1.91654 1.92346 1.90723 1.88776 1.95015 1.90038 1.92166 1.89868 1.91479 1.87649 1.95551 1.91888 1.90360 1.91035 1.89350 1.88029 1.94431 1.92963 1.94433 1.87994 1.88273 1.88023 2.16285 2.06697 2.05290 2.09636 2.10715 2.07966 2.22245 2.08957 1.97076 2.10699 2.07732 2.09887 2.10622 2.08497 2.09200 2.07349 2.10757 2.10212 2.07297 2.10784 2.10237 2.07826 2.07792 2.12700 -0.55995 1.55264 -2.64703 2.75613 -1.41446 0.66906 0.26153 -2.91359 -3.05354 0.05453 -1.61097 1.53700 1.71195 -1.42327 0.50654 -1.58007 2.60404 -0.16380 3.01075 0.11683 -2.99149 -0.18541 2.92512 0.09781 -3.07518 -3.05049 0.05970 3.03389 -0.07925 -0.02666 -3.13981 3.06595 0.96652 -1.08342 -1.10561 3.07814 1.02820 0.98276 -1.11667 3.11657 -3.05747 1.11133 -0.95065 1.11869 -0.99570 -3.05768 -0.99057 -3.10496 1.11625 0.96117 -1.13643 3.09357 3.12431 1.02671 -1.02648 -1.08502 3.10057 1.04737 -0.98072 -3.10914 1.11594 3.13943 1.01101 -1.04709 1.06520 -1.06322 -3.12132 3.11354 -1.07986 1.01030 -1.02495 1.06483 -3.12819 1.04462 3.13440 -1.05863 -0.98185 1.11675 -3.11818 1.11473 -3.06985 -1.02159 -3.09780 -0.99921 1.04905 1.01270 -3.13720 -1.08984 3.11144 -1.03845 1.00890 -1.09964 1.03365 3.08100 3.13678 -0.00254 -0.01108 3.13278 -3.14050 0.00112 0.00740 -3.13416 0.00673 -3.13691 -3.13716 0.00239 0.00051 3.13973 -3.14112 -0.00190 3.13947 0.00144 -0.00008 -3.13811 3.14013 -0.00503 0.00090 3.13893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.004199 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.578348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 17 17 18 18 19 19 20 20 21 7 14 15 7 16 14 16 14 36 37 16 38 39 9 10 11 12 13 22 11 23 24 12 25 26 27 28 29 30 31 32 33 17 18 19 34 20 35 21 40 21 41 1.8229 1.5539 1.3903 1.4397 1.4657 1.3263 1.339 1.4111 1.3808 1.0159 1.0168 1.3845 1.0153 1.0155 1.5621 1.5484 1.5489 1.5501 1.5431 1.1138 1.5462 1.1098 1.1072 1.5455 1.1058 1.1077 1.1073 1.1085 1.1081 1.1067 1.1065 1.1072 1.1066 1.4196 1.421 1.4115 1.0943 1.4128 1.0949 1.4096 1.0937 1.4086 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 7 14 14 14 36 16 16 38 2 2 2 3 3 9 11 11 11 12 12 13 7 7 7 11 11 23 7 7 7 12 12 25 8 8 8 9 9 27 8 8 8 10 10 29 8 8 8 31 31 32 2 2 4 2 2 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 16 16 36 37 37 38 39 39 3 9 10 9 10 10 12 13 22 13 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 4 5 5 17 18 18 4 6 6 19 34 34 20 35 35 21 40 40 21 41 41 19 20 20 116.9303 121.425 120.8725 117.5702 115.0026 122.4282 116.5313 121.0394 118.8078 119.2525 121.7702 110.4537 108.06 109.5733 110.5442 108.59 109.6092 109.6268 111.4795 107.8675 111.4896 107.8937 108.3401 111.4812 108.7741 108.8362 109.0545 110.6037 108.0089 110.6538 108.6991 109.8055 110.2023 109.2783 108.1606 111.7332 108.8835 110.1032 108.7867 109.7104 107.516 112.0433 109.9449 109.0659 109.4561 108.4874 107.7344 111.401 110.558 111.4018 107.7137 107.8728 107.7297 123.9225 118.4199 117.6316 120.1095 120.7347 119.1547 127.3372 119.7253 112.9143 120.7238 119.0201 120.2561 120.6766 119.4601 119.8633 118.801 120.7551 120.4438 118.7749 120.7699 120.4551 119.0769 119.0567 121.866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 14 14 14 15 15 15 7 7 15 15 7 7 14 14 16 16 16 7 7 16 16 14 14 36 36 37 37 38 38 39 39 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 18 18 2 2 17 17 15 15 34 34 15 15 35 35 17 17 40 40 18 18 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 14 14 14 14 15 15 15 15 7 7 7 16 16 14 14 16 16 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 9 10 3 9 10 4 5 4 5 17 18 17 18 2 9 10 4 6 2 5 3 6 2 4 2 4 3 4 3 4 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 31 32 33 31 32 33 31 32 33 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 19 34 19 34 20 35 20 35 21 40 21 40 21 41 21 41 1 20 1 20 1 19 1 -32.1068 88.9286 -151.6924 157.8771 -81.0874 38.2916 14.986 -166.917 -174.9393 3.1577 -92.3439 88.0351 98.0309 -81.59 29.0484 -90.4975 149.2259 -9.3925 172.4928 6.7117 -171.3992 -10.6383 167.5843 5.6051 -176.1773 -174.7873 3.4303 173.8294 -4.5433 -1.5241 -179.8968 175.6487 55.3623 -62.0877 -63.3722 176.3414 58.8914 56.2924 -63.994 178.556 -175.1562 63.6989 -54.4413 64.1208 -57.0241 -175.1643 -56.7345 -177.8794 63.9805 55.0836 -65.0992 177.2601 179.0207 58.838 -58.8027 -62.1548 177.6624 60.0217 -56.1992 -178.1516 63.9266 179.8696 57.9172 -60.0046 61.0228 -60.9296 -178.8514 178.3994 -61.8647 57.8919 -58.7228 61.0131 -179.2302 59.8574 179.5933 -60.6501 -56.2581 63.9815 -178.6597 63.8633 -175.8972 -58.5383 -177.4978 -57.2583 60.1005 58.015 -179.7534 -62.4474 178.2658 -59.5027 57.8034 -63.0129 59.2187 176.5247 179.7306 -0.147 -0.6425 179.48 -179.9394 0.0631 0.4361 -179.5614 0.383 -179.7334 -179.741 0.1426 0.0228 179.8878 -179.9797 -0.1147 179.8792 0.091 -0.0047 -179.793 179.9197 -0.292 0.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.6469999999998 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,8,21,15,16,14,7,1,6,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:41ClNN2N2NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;s7;s7;s8s9;s8s10;s8;s2s4s5;s2;s3s4s6;s15;s15;s17;s18;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s5;s5;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.938060 0.000000 8.159815 2.501035 0.000000 8.070716 2.424857 2.445655 0.000000 6.438619 2.428696 4.207650 2.348728 0.000000 9.928259 4.148223 2.363517 2.378935 4.689204 0.000000 6.854656 1.560869 1.464404 2.916870 3.852975 3.722452 0.000000 7.847087 4.327394 3.632816 5.769752 6.721815 5.856239 2.970355 0.000000 7.229711 2.481157 2.472099 3.771379 4.578219 4.581921 1.552617 2.540342 0.000000 6.437488 2.526825 2.447476 4.175294 4.862082 4.672876 1.546777 2.538275 2.572003 0.000000 8.234438 3.862267 3.035854 4.932086 6.049487 5.099315 2.540300 1.542265 1.532342 2.973298 0.000000 7.572735 3.889474 3.004642 5.233278 6.260152 5.166229 2.531836 1.541746 2.970176 1.533865 2.519801 0.000000 9.146183 5.822944 4.766673 7.055335 8.198378 6.760861 4.391616 1.532309 3.893405 3.892881 2.527536 2.527626 0.000000 6.763844 1.412385 2.802009 1.337916 1.408950 3.572793 2.559286 5.498219 3.421505 3.711696 4.806489 5.008674 6.930041 0.000000 4.495914 1.442236 3.795780 3.711093 2.836163 5.517583 2.602708 4.762148 3.303864 2.897461 4.618176 4.345604 6.288007 2.475959 0.000000 8.616021 2.762548 1.320294 1.430590 3.636277 1.403791 2.430829 4.924808 3.370569 3.565584 4.158134 4.303508 6.048615 2.350464 4.159488 0.000000 3.988545 2.474553 4.626365 4.267072 3.033326 6.052662 3.656832 5.828599 4.626931 3.631797 5.867964 5.138929 7.314497 3.068154 1.408785 4.824811 0.000000 3.987751 2.457151 4.616011 4.796261 3.870680 6.566374 3.217405 4.596751 3.311027 3.395403 4.510508 4.578359 6.077268 3.586330 1.407324 5.168161 2.443923 0.000000 2.695088 3.746980 5.934401 5.635740 4.145019 7.442736 4.845068 6.608712 5.644634 4.590793 6.817678 5.998200 8.051487 4.395854 2.424670 6.210112 1.394529 2.813259 0.000000 2.694476 3.736343 5.925417 6.047984 4.795659 7.866321 4.521457 5.548925 4.626933 4.402960 5.689266 5.521467 6.942552 4.774131 2.424932 6.480731 2.814896 1.394796 2.444419 0.000000 1.723525 4.214555 6.464944 6.377519 4.886825 8.226340 5.175489 6.470479 5.624246 4.896996 6.722923 6.148383 7.870005 5.078270 2.772393 6.901421 2.406791 2.405578 1.398090 1.397397 0.000000 7.058954 4.395248 4.320830 6.204260 6.777512 6.644601 3.323340 1.117099 2.779450 2.771315 2.175833 2.175337 2.163842 5.699338 4.503821 5.567744 5.569146 4.048768 6.149412 4.811643 5.805698 0.000000 6.418874 2.618743 3.424192 4.392263 4.645075 5.551967 2.194409 2.840457 1.109631 2.892761 2.177545 3.429196 4.234739 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8.366954 7.101056 8.151105 6.287085 6.759891 5.630640 4.449475 0.000000 10.713421 4.713515 2.552437 3.268556 5.559121 1.015520 4.001941 5.570319 4.686311 4.869638 4.839626 4.992634 6.226161 4.371916 6.121795 2.079024 6.753114 7.119904 8.160801 8.470061 8.903376 6.498218 5.751375 4.505146 4.820181 5.908507 4.002445 5.658865 5.879196 4.176286 6.974115 5.620288 6.887447 6.298449 6.984353 6.448059 5.652695 1.774242 0.000000 2.922934 4.658762 6.599955 6.687132 5.407882 8.278148 5.567129 7.197855 6.473341 5.039877 7.559140 6.381324 8.578208 5.500780 3.454759 7.053291 2.183425 3.926857 1.093743 3.450575 2.178469 6.767538 6.000330 7.080924 4.705443 4.377669 8.199069 8.283014 6.370749 7.081167 8.600209 9.145525 9.251721 2.522172 5.021758 4.767272 6.244319 8.726092 8.785851 0.000000 2.921640 4.668664 6.922316 6.646144 5.076529 8.645835 5.541981 6.723073 5.358097 5.710884 6.549465 6.846825 8.127333 5.374874 3.456910 7.278399 3.927310 2.184896 3.450887 1.093814 2.177684 5.998985 4.402435 5.633318 6.205982 4.847438 7.470243 6.718760 7.224614 7.727547 8.467329 8.903984 8.304112 5.021619 2.517637 4.245261 5.932666 9.068645 9.287741 4.348417 0.000000 0.4049127 0.1776228 0.1376299 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= 247 247 248 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12878 LenP2D= 41179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.72D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1315.72583031257 -1315.73721988268 -0.011389570107 -1316.04250985871 -0.305289976026 -1316.07551876694 -0.033008908232 -1316.18765368484 -0.112134917901 -1316.19048754942 -0.002833864585 -1316.19135557393 -0.000868024509 -1316.19161352620 -0.000257952271 -1316.19163637894 -0.000022852738 -1316.19179993597 -0.000163557029 -1316.19180328514 -0.000003349166 -1316.19180132795 0.000001957191 -1316.19180418976 -0.000002861809 -1316.19180427935 -0.000000089590 -1316.19180428297 -0.000000003626 -1316.19180428314 -0.000000000168 -1316.19180428319 -0.000000000052 -1316.19180428319 -0.000000000001 -1316.19180428 18 1.311051823659e+03 -6.761117294248e+03 2.295963733657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. 1.65016808e-01 -3.56613827e-01 7.38704554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 7 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 0.042663818 0.020114718 -0.001775032 0.007158915 -0.019006003 -0.010094793 -0.006175572 0.000957051 -0.004392881 -0.005251252 -0.001141684 -0.006589312 -0.013274266 0.008049237 0.005100072 0.006920310 0.004837383 0.013175053 0.006929350 -0.014529583 0.006108331 -0.004469788 0.001813163 -0.000595556 -0.004619504 0.001007539 0.003738126 0.001378734 -0.000042937 -0.005413612 -0.003541877 0.001470622 0.002757311 -0.002232835 0.000627983 -0.002656398 0.001770171 0.002881351 0.000918508 -0.003568265 0.005484887 -0.000590922 -0.015896513 -0.009296375 0.004944914 0.012347973 0.001782882 0.002077060 -0.004106267 -0.004851566 -0.004908231 -0.003469217 0.002051776 0.005861883 0.003860053 -0.003521736 -0.006059445 0.000478704 0.005842620 0.005677404 -0.020755302 -0.009638036 0.000996712 -0.001511606 -0.001997643 -0.000853606 -0.006784110 0.000911477 -0.002945156 0.000854431 -0.002785405 -0.002391519 -0.000338386 -0.002857173 0.002243852 -0.000968130 0.000142134 0.002266223 0.001960207 0.000829613 -0.001593685 0.000152184 0.001937929 0.002442884 0.001597714 0.002382580 -0.000677629 0.001280224 -0.000177100 0.002867996 0.001734010 0.005721575 -0.004712510 -0.005065156 -0.004520254 -0.002371903 -0.001358459 0.002894121 0.007173629 -0.001170382 -0.000646295 0.000039101 0.006565900 -0.001879922 -0.001208027 0.009314124 0.007436408 0.001649798 -0.005770865 -0.003042070 -0.005259550 0.005278639 -0.008887601 -0.000057545 -0.005014957 0.007980301 -0.004957509 0.001722295 0.000109071 -0.001221597 0.001374952 0.001554958 0.001287565 0.042663818 0.006958101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.20920372460 -1316.20986646877 -0.000662744163 -1316.20986697453 -0.000000505764 -1316.20986899761 -0.000002023081 -1316.20994207299 -0.000073075383 -1316.20994478429 -0.000002711298 -1316.20994317333 0.000001610961 -1316.20994524443 -0.000002071102 -1316.20994529421 -0.000000049778 -1316.20994529567 -0.000000001460 -1316.20994529594 -0.000000000266 -1316.20994529593 0.000000000012 -1316.20994529597 -0.000000000040 -1316.20994530 13 1.310630050545e+03 -6.736650184918e+03 2.284020244552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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 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 -100.713551 -14.029012 -14.018307 -13.989537 -13.963955 -13.945831 -10.009443 -9.982772 -9.975391 -9.966263 -9.964779 -9.937432 -9.936450 -9.934231 -9.932474 -9.886235 -9.882262 -9.880386 -9.875255 -9.873113 -9.869970 -9.192556 -7.018339 -7.004611 -7.004200 -0.925612 -0.861283 -0.839064 -0.819540 -0.788269 -0.775667 -0.761007 -0.729948 -0.707051 -0.679776 -0.667073 -0.658071 -0.598889 -0.590250 -0.581760 -0.556425 -0.540477 -0.536310 -0.518511 -0.495827 -0.494119 -0.479511 -0.454676 -0.445694 -0.444292 -0.434433 -0.416679 -0.406124 -0.403935 -0.402158 -0.392237 -0.378855 -0.372876 -0.365851 -0.355077 -0.352019 -0.339906 -0.337928 -0.333617 -0.322738 -0.310107 -0.308484 -0.301338 -0.295357 -0.286247 -0.279043 -0.266280 -0.258801 -0.255288 -0.249787 -0.240355 -0.236494 -0.216227 -0.193128 -0.175530 -0.162487 -0.066954 -0.066362 -0.025452 -0.019670 0.058792 0.061364 0.067447 0.074993 0.086241 0.092840 0.098482 0.108625 0.111745 0.120853 0.124040 0.126120 0.133776 0.136186 0.140014 0.142549 0.144945 0.157725 0.160222 0.164027 0.171687 0.178924 0.180748 0.187854 0.189396 0.195800 0.201212 0.207074 0.210747 0.216867 0.217886 0.229369 0.231289 0.243559 0.248432 0.255034 0.264459 0.268682 0.276291 0.283544 0.284632 0.285747 0.291373 0.300689 0.308441 0.316304 0.321415 0.326214 0.332348 0.336698 0.340640 0.345130 0.353962 0.359257 0.367164 0.372820 0.376903 0.382466 0.388150 0.394194 0.400549 0.407342 0.411746 0.419983 0.422562 0.426136 0.434130 0.450034 0.452732 0.454604 0.470593 0.481214 0.491268 0.498743 0.500129 0.505313 0.514501 0.515855 0.526812 0.542968 0.550017 0.563027 0.582254 0.592458 0.599848 0.602700 0.611993 0.616496 0.622822 0.630893 0.643538 0.667193 0.681079 0.689377 0.712145 0.734307 0.742131 0.756188 0.759114 0.770365 0.777578 0.807369 0.825962 0.835413 0.862227 0.867216 0.878072 0.896732 0.910917 0.915877 0.932303 0.939278 0.950973 0.960708 0.976602 0.998080 1.001484 1.012895 1.019683 1.028603 1.038027 1.060684 1.076749 1.080918 1.085448 1.095000 1.110316 1.140181 1.161730 1.179839 1.187394 1.201986 1.227398 1.229078 1.253641 1.255623 1.265249 1.276749 1.339638 1.359955 1.408731 1.414155 1.456175 1.467770 1.504568 1.540939 1.563254 1.599417 5.864992 5.895790 5.900033 8.793181 22.283054 22.426601 22.476570 22.500205 22.516486 22.553085 22.595995 22.623377 22.634700 22.668110 22.671889 22.688073 22.702162 22.723472 22.756908 31.471051 31.486374 31.578700 31.594477 31.615967 217.694609 137.016891 22.045186 22.045591 22.046197 22.045918 22.045837 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0.34251 0.08643 0.37897 -0.04261 0.10453 -0.52898 -0.93667 -0.03687 -0.14958 -0.37378 0.22291 -0.08718 0.08770 0.23817 0.36781 0.06903 0.78539 0.43524 1.11018 0.08769 0.85107 0.57835 0.15235 0.18061 1.14526 -1.50532 -0.70455 -0.11580 -0.03104 0.06975 -0.20823 -0.48086 -0.02332 -0.76097 -1.74692 -1.46475 0.68398 0.13629 0.19333 1.65822 0.39068 0.06610 1.35043 -0.54113 1.19614 1.39186 -0.10044 0.38431 1.05944 2.27579 0.74015 -0.08708 0.00095 -0.30690 -0.00578 0.10418 0.03863 -0.23243 -0.06747 0.00598 0.03200 -0.05218 -0.06364 -0.13932 -0.03329 0.00265 -0.01824 -0.02359 0.01517 0.00676 0.00213 -0.00409 0.09882 0.00042 -0.00508 -0.04373 0.03068 0.01308 -0.04766 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97461 1.01038 1.08875 0.92704 1.78501 1.79909 1.80339 0.22874 0.22804 0.22721 0.69706 0.87201 0.93210 0.62551 0.91116 0.96803 1.15912 0.83103 0.80348 0.77704 0.93556 0.95051 1.20533 0.10731 0.09579 0.44390 1.15963 0.83046 0.86348 0.76360 1.00764 0.94153 1.00908 0.22403 0.01925 0.30836 1.15962 0.83049 0.86991 0.72908 0.89686 1.08645 0.98897 -0.02621 0.31293 0.31968 1.15904 0.83133 0.81869 0.73777 0.98275 0.98967 1.18774 0.18837 0.22404 0.51754 1.15907 0.83136 0.82085 0.72437 0.99563 0.98349 1.17477 0.24076 0.18553 0.49702 1.17456 0.81380 0.74066 0.54432 0.73365 0.84408 0.90233 -0.07009 -0.03636 0.08296 1.17434 0.81418 0.72479 0.53080 0.88015 0.86682 0.86132 0.04893 0.04590 0.03294 1.17431 0.81407 0.72403 0.63938 0.88955 0.90034 0.86522 0.14052 0.14511 0.14159 1.17428 0.81407 0.72376 0.64953 0.89476 0.87578 0.89607 0.14483 0.09927 0.17976 1.17429 0.81417 0.72224 0.64124 0.88530 0.87316 0.89910 0.15445 0.08998 0.15708 1.17429 0.81417 0.72128 0.64944 0.88917 0.89345 0.87680 0.14968 0.13181 0.13106 1.17426 0.81429 0.72409 0.71433 0.88730 0.90047 0.91464 0.18139 0.20914 0.23632 1.17443 0.81434 0.78359 0.16904 0.89218 0.84607 0.79144 -0.02650 0.18303 0.16111 1.17436 0.81399 0.75579 0.39667 0.81859 0.82324 0.93236 -0.03863 0.17855 -0.15476 1.17443 0.81435 0.78096 0.24664 0.84316 0.89355 0.79510 0.10327 0.19061 0.20300 1.17442 0.81399 0.75728 0.53657 0.89056 0.78099 0.93357 0.06336 0.20224 0.16895 1.17440 0.81399 0.75410 0.54168 0.89522 0.78214 0.93289 0.06874 0.19337 0.17588 1.17438 0.81409 0.75319 0.53490 0.89964 0.79209 0.92543 0.06211 0.18595 0.06295 1.17438 0.81408 0.75249 0.53615 0.89348 0.79729 0.92656 0.04192 0.20965 0.06118 1.17451 0.81399 0.75082 0.65829 0.76334 0.81318 0.95339 -0.00036 0.19923 -0.00491 0.51672 0.29476 0.51583 0.28489 0.51377 0.27002 0.51352 0.28180 0.51442 0.28811 0.51052 0.27073 0.51474 0.30294 0.51506 0.30133 0.50983 0.26182 0.51129 0.27802 0.51024 0.27685 0.51130 0.27853 0.51143 0.22467 0.51221 0.22005 0.48934 0.16914 0.48668 0.17814 0.49061 0.18852 0.49176 0.19327 0.51072 0.22974 0.51078 0.22975 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 Cl N N N N N 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 -0.045972 -0.309082 -0.127063 -0.167800 -0.636944 -0.612856 0.270087 0.019826 -0.434135 -0.452119 -0.411018 -0.431150 -0.756228 0.211266 0.299848 -0.045065 -0.321928 -0.332410 -0.204739 -0.207173 -0.121489 0.188523 0.199282 0.216210 0.204672 0.197465 0.218754 0.182322 0.183613 0.228351 0.210688 0.212911 0.210174 0.263900 0.267734 0.341517 0.335179 0.320873 0.314974 0.259531 0.259472 0.00000 5.29613685e-01 -4.75750125e-01 2.30297653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3461 -1.2092 0.5854 1.9018 -134.8626 -127.6807 -126.4372 -3.2058 2.5504 1.0082 -5.2024 1.9795 3.2230 -3.2058 2.5504 1.0082 -171.1468 -105.8052 -6.2456 -36.1874 -73.1372 -15.7175 -3.4741 -12.8361 -1.8960 -14.3657 -6863.0041 -2738.4815 -711.1321 -29.3349 17.1308 -90.5364 -29.9763 -58.5904 -2.7774 -1525.8362 -1167.1077 -617.1722 45.2878 48.5861 -35.6257 0 -1316.2099453 3.273E-9 1.173E-5 -3.8678921,1.4717044,2.3961877,-2.3834538,1.8961683,0.7495995 C01 [X(C15H20Cl1N5)] 0.5296137 -0.4757501 0.2302977 @ -0.000026581 -0.000016142 0.000006451 -0.000022147 0.000024280 -0.000000175 -0.000006180 0.000021813 -0.000012705 -0.000005865 -0.000013345 0.000003604 0.000007651 -0.000034109 0.000010070 -0.000017546 0.000001797 0.000000438 0.000006695 0.000002485 -0.000015929 -0.000002652 0.000000707 -0.000017567 -0.000001340 0.000026002 0.000004332 -0.000002395 -0.000013537 0.000007734 0.000005564 0.000001489 -0.000009554 0.000005099 -0.000009293 0.000003148 0.000002773 -0.000001907 -0.000016479 0.000030323 0.000019203 0.000040064 0.000030646 -0.000005435 -0.000017397 -0.000006926 -0.000021483 0.000011180 0.000008997 -0.000007722 0.000013659 -0.000001383 0.000008330 0.000004696 -0.000010848 -0.000007618 0.000013679 0.000003884 0.000005067 0.000002131 0.000009885 -0.000002954 0.000015636 0.000004067 0.000003839 -0.000012427 -0.000001808 0.000010828 0.000003992 -0.000005463 0.000006305 0.000000823 0.000010166 -0.000011128 -0.000001381 -0.000003123 -0.000000401 -0.000006122 -0.000001161 0.000005721 -0.000006435 -0.000003210 0.000009028 -0.000008970 0.000005755 -0.000009554 -0.000010089 -0.000004108 -0.000002880 -0.000014844 0.000003076 -0.000002660 -0.000017776 0.000004575 0.000006771 -0.000016112 0.000001930 0.000004160 -0.000024278 0.000000043 -0.000004107 0.000000755 -0.000004234 0.000010426 0.000006156 -0.000017151 -0.000007113 0.000015635 -0.000002224 0.000006156 0.000018691 0.000000295 0.000007547 0.000006142 0.000004315 -0.000002588 0.000004553 0.000004639 -0.000009976 0.000008368 -0.000004033 0.000001995 0.000006303 285.6469999999998 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,8,21,15,16,14,7,1,6,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:41ClNN2N2NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;s7;s7;s8s9;s8s10;s8;s2s4s5;s2;s3s4s6;s15;s15;s17;s18;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s5;s5;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210321 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6469999999998 0 1 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,8,21,15,16,14,7,1,6,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:41ClNN2N2NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;s7;s7;s8s9;s8s10;s8;s2s4s5;s2;s3s4s6;s15;s15;s17;s18;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s5;s5;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6921.inp" -scrdir="/scratch/" chk=000210321-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 000210321 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 35 14 14 14 14 14 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 34.9688527 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 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 3 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000064 0.077588 0.026751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.443941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.7899630677 258 596 258 81 81 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 41 41 41 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 0 285.6469999999998 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,8,21,15,16,14,7,1,6,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:41ClNN2N2NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;s7;s7;s8s9;s8s10;s8;s2s4s5;s2;s3s4s6;s15;s15;s17;s18;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s5;s5;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.078471 0.000000 8.327945 2.480852 0.000000 8.225334 2.409087 2.453688 0.000000 6.541343 2.380581 4.172807 2.326927 0.000000 10.125744 4.089502 2.344590 2.330138 4.634393 0.000000 7.013948 1.553896 1.465695 2.872835 3.773764 3.670666 0.000000 8.190993 4.411523 3.611524 5.684146 6.664753 5.717064 3.017497 0.000000 7.341267 2.521862 2.489054 3.595780 4.383845 4.390056 1.562105 2.561915 0.000000 6.674902 2.534585 2.447992 4.245139 4.899032 4.756604 1.548368 2.567024 2.541863 0.000000 8.444775 3.912010 3.027771 4.740981 5.872735 4.856541 2.569009 1.548912 1.546185 2.979921 0.000000 7.882422 3.909976 2.970686 5.232588 6.256084 5.166753 2.544431 1.550102 2.962223 1.545498 2.532762 0.000000 9.549114 5.904482 4.733607 6.943690 8.130516 6.579194 4.441285 1.543128 3.932726 3.936111 2.555540 2.556678 0.000000 6.897775 1.390330 2.793880 1.338975 1.380847 3.528801 2.510886 5.469335 3.284934 3.761862 4.684001 5.016596 6.890045 0.000000 4.638763 1.439727 3.801991 3.710811 2.787181 5.511527 2.611563 4.906040 3.305624 2.965649 4.677800 4.441389 6.444571 2.461724 0.000000 8.779282 2.717909 1.326316 1.411110 3.586191 1.384532 2.388902 4.837701 3.233709 3.622464 3.996392 4.295255 5.938598 2.319756 4.149553 0.000000 4.106388 2.477641 4.521373 4.576852 3.581556 6.204602 3.489023 5.598756 4.473737 3.320774 5.682184 4.827669 7.079340 3.398762 1.419607 4.927213 0.000000 4.106554 2.486604 4.783032 4.542862 3.298674 6.479849 3.463571 5.251710 3.543736 3.881338 4.922113 5.170742 6.769013 3.283341 1.421006 5.107061 2.449499 0.000000 2.794178 3.773890 5.884240 5.903007 4.582333 7.611523 4.748709 6.473808 5.530772 4.401311 6.694898 5.802171 7.917730 4.656977 2.460665 6.322787 1.411454 2.833157 0.000000 2.793017 3.781021 6.090770 5.876869 4.362254 7.839901 4.732364 6.178364 4.808190 4.843735 6.062814 6.095807 7.644047 4.573039 2.462512 6.465935 2.833539 1.412844 2.463241 0.000000 1.822869 4.255607 6.530794 6.429994 4.887571 8.309267 5.235799 6.712817 5.646173 5.037429 6.838253 6.351757 8.157993 5.111537 2.815895 6.958544 2.428235 2.428186 1.409627 1.408558 0.000000 7.443293 4.524642 4.318366 6.152537 6.762623 6.532641 3.383679 1.113796 2.798491 2.795876 2.167555 2.168940 2.168734 5.708249 4.697633 5.506627 5.361394 4.814181 6.030363 5.550920 6.097475 0.000000 6.499244 2.699401 3.433449 4.271411 4.498912 5.395658 2.188063 2.828650 1.109769 2.799246 2.177763 3.363287 4.251431 3.641516 2.978202 4.153445 4.175391 2.836976 5.009409 3.959953 4.898583 2.607609 0.000000 7.849849 2.756372 2.723924 3.155796 4.046429 4.075782 2.187006 3.524313 1.107233 3.497344 2.195804 3.963772 4.744456 3.043463 3.700234 3.018915 5.000450 3.823352 6.091238 5.165327 6.136216 3.814574 1.793694 0.000000 6.772473 2.784767 2.657190 4.320648 4.961248 4.722572 2.172129 3.523913 3.497719 1.105819 3.979837 2.189015 4.740159 3.878892 3.183294 3.695194 3.127109 4.356389 4.254644 5.232619 5.167051 3.807359 3.806212 4.330830 0.000000 5.724529 2.725702 3.408510 4.854022 5.027593 5.710476 2.187848 2.830033 2.810400 1.107691 3.377045 2.178522 4.248427 4.099739 2.601435 4.477388 2.880698 3.273328 3.698356 4.016963 4.174380 2.602015 2.611406 3.816089 1.792590 0.000000 9.323420 4.254678 2.708213 4.554294 6.085268 4.171436 2.828388 2.176107 2.172456 3.383373 1.107308 2.799326 2.777606 4.805418 5.264869 3.583957 6.232514 5.689819 7.372173 6.919953 7.650658 3.082045 3.086030 2.500615 4.202259 4.052748 0.000000 8.843004 4.702181 4.031669 5.469095 6.476197 5.657631 3.527797 2.192754 2.185303 3.984060 1.108494 3.500984 2.796758 5.398204 5.356760 4.853132 6.458455 5.334283 7.367555 6.402621 7.322415 2.502992 2.501153 2.533673 5.028243 4.200266 1.787103 0.000000 7.916635 4.708962 3.959361 6.196625 7.075916 6.110641 3.503364 2.191469 3.972935 2.181122 3.499379 1.108095 2.788347 5.897495 5.011941 5.275558 5.140359 5.737535 5.940637 6.470931 6.541777 2.507957 4.196357 5.017341 2.518302 2.503299 3.810396 4.352179 0.000000 8.791015 4.232942 2.621061 5.057325 6.445998 4.520989 2.785718 2.179109 3.346296 2.167539 2.792000 1.106750 2.790930 5.118487 5.032454 3.903292 5.424492 5.897223 6.533353 6.936355 7.193167 3.084546 4.023731 4.163985 2.491720 3.082730 2.602073 3.810852 1.788826 0.000000 9.601647 6.486218 5.431229 7.717611 8.800433 7.362099 5.075796 2.202664 4.756840 4.255033 3.525322 2.814729 1.106515 7.578858 6.876169 6.702726 7.325264 7.233424 8.048326 7.968622 8.332182 2.522505 4.952567 5.667512 4.931905 4.451852 3.802383 3.809473 2.590341 3.149597 0.000000 10.339208 6.155890 4.555920 6.843293 8.308877 6.114016 4.616232 2.192522 4.251418 4.254858 2.826390 2.820427 1.107225 6.996425 6.897281 5.692872 7.534180 7.365579 8.501526 8.355513 8.858065 3.097395 4.810350 4.931589 4.926066 4.807366 2.592899 3.175885 3.153423 2.599713 1.787696 0.000000 9.938520 6.484394 5.446694 7.483645 8.608431 7.202202 5.080928 2.202752 4.254463 4.761629 2.807325 3.526746 1.106617 7.422784 6.985765 6.563401 7.746149 7.111550 8.525624 7.954277 8.603218 2.527752 4.460666 4.939277 5.665267 4.953000 3.121873 2.592460 3.806591 3.810187 1.789017 1.787962 0.000000 4.972689 2.688266 4.268636 4.458815 3.826487 5.812673 3.529857 5.741366 4.799499 3.239749 5.897307 4.714267 7.152409 3.485092 2.172598 4.657528 1.094349 3.437293 2.178615 3.927831 3.425597 5.676083 4.727393 5.343296 2.694648 3.092115 6.288939 6.796815 4.974989 5.143707 7.357734 7.480401 7.936113 0.000000 4.969070 2.710229 4.753762 4.404706 3.352713 6.329596 3.491852 5.131540 3.142238 4.204985 4.533488 5.323578 6.602249 3.291176 2.179099 4.996382 3.440612 1.094904 3.928051 2.176114 3.423353 4.730809 2.399147 3.194955 4.857134 3.723165 5.306126 4.771204 6.024002 5.999319 7.197524 7.180900 6.806249 4.338930 0.000000 5.632670 2.614908 4.805182 3.264634 1.015938 5.560975 4.130028 6.872999 4.664206 5.064518 6.198849 6.498187 8.388326 2.107939 2.457601 4.421375 3.161810 2.712895 3.915284 3.558540 4.061250 6.808103 4.537248 4.449680 5.152297 4.971809 6.570855 6.752921 7.231739 6.842357 8.992569 8.688787 8.840049 3.632654 2.925413 0.000000 7.383061 3.282057 4.703822 2.472327 1.016779 4.664717 4.553897 7.470492 5.134055 5.759739 6.574223 7.061402 8.890884 2.048143 3.799572 3.861615 4.511979 4.270404 5.483786 5.284044 5.798401 7.644710 5.349663 4.645379 5.769839 5.979772 6.667784 7.151194 7.918010 7.141318 9.608167 8.985412 9.356543 4.650391 4.233625 1.769530 0.000000 10.560919 4.609519 3.250209 2.459146 4.641275 1.015329 4.461952 6.677214 5.150244 5.624680 5.737755 6.144533 7.565409 3.769766 5.996502 2.074275 6.680672 6.932366 8.069534 8.280912 8.757831 7.454246 6.105099 4.691551 5.541653 6.526283 5.076582 6.474470 7.086694 5.526963 8.366954 7.101056 8.151104 6.287085 6.759891 5.630641 4.449476 0.000000 10.713420 4.713514 2.552437 3.268555 5.559120 1.015519 4.001941 5.570318 4.686310 4.869638 4.839625 4.992634 6.226161 4.371915 6.121794 2.079024 6.753113 7.119903 8.160801 8.470060 8.903376 6.498218 5.751374 4.505146 4.820181 5.908508 4.002445 5.658864 5.879196 4.176286 6.974115 5.620289 6.887447 6.298448 6.984352 6.448058 5.652694 1.774241 0.000000 2.922934 4.658763 6.599955 6.687132 5.407882 8.278148 5.567129 7.197855 6.473341 5.039878 7.559140 6.381324 8.578208 5.500780 3.454759 7.053291 2.183425 3.926857 1.093742 3.450575 2.178469 6.767537 6.000331 7.080924 4.705443 4.377669 8.199070 8.283015 6.370749 7.081167 8.600209 9.145524 9.251720 2.522172 5.021758 4.767273 6.244319 8.726093 8.785851 0.000000 2.921641 4.668664 6.922316 6.646144 5.076530 8.645835 5.541981 6.723074 5.358098 5.710885 6.549466 6.846826 8.127333 5.374874 3.456911 7.278399 3.927310 2.184896 3.450888 1.093815 2.177685 5.998985 4.402435 5.633317 6.205982 4.847439 7.470243 6.718761 7.224614 7.727548 8.467330 8.903984 8.304112 5.021619 2.517637 4.245261 5.932666 9.068645 9.287741 4.348417 0.000000 C15H20ClN5 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 0 285.6469999999998 AuxInfo=1/0/N:13,19,20,17,18,11,12,9,10,8,21,15,16,14,7,1,6,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:41ClNN2N2NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;;s7;s7;s8s9;s8s10;s8;s2s4s5;s2;s3s4s6;s15;s15;s17;s18;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s17;s18;s5;s5;s6;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4049127 0.1776227 0.1376299 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= 14535 NPrTT= 72890 LenC2= 12878 LenP2D= 41179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.72D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 244 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1315.76237859621 -1315.16719525789 0.595183338322 -1315.69965366149 -0.532458403599 -1315.54704708029 0.152606581195 -1316.18702479985 -0.639977719559 -1316.17599279030 0.011032009550 -1316.19806303029 -0.022070239992 -1316.20949955973 -0.011436529438 -1316.20956670351 -0.000067143779 -1316.20960830563 -0.000041602121 -1316.20961606210 -0.000007756474 -1316.21003100356 -0.000414941454 -1316.21003419412 -0.000003190567 -1316.21003226691 0.000001927212 -1316.21003504466 -0.000002777745 -1316.21003514864 -0.000000103980 -1316.21003515179 -0.000000003152 -1316.21003515228 -0.000000000487 -1316.21003515228 0.000000000000 -1316.21003515231 -0.000000000035 -1316.21003515 20 1.310629646257e+03 -6.736649905201e+03 2.284020260724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 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= 800000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.20D+02 9.28D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.28D+01 1.66D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.74D-01 1.59D-01. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 6.11D-04 4.65D-03. 77 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.01D-07 3.14D-05. 9 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.32D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.62D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.542 26.464 192.547 5.434 -1.055 156.697 489.759 74.805 316.826 17.861 -4.384 305.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6418.800S 2017-11-11T03:15:04.000+01:00 -100.71355 -14.02901 -14.01831 -13.98953 -13.96395 -13.94583 -10.00944 -9.98277 -9.97539 -9.96626 -9.96479 -9.93743 -9.93645 -9.93422 -9.93247 -9.88625 -9.88227 -9.88040 -9.87527 -9.87313 -9.86998 -9.19255 -7.01834 -7.00461 -7.00419 -0.92561 -0.86128 -0.83906 -0.81954 -0.78827 -0.77567 -0.76100 -0.72996 -0.70705 -0.67978 -0.66708 -0.65807 -0.59889 -0.59025 -0.58176 -0.55642 -0.54048 -0.53631 -0.51851 -0.49582 -0.49412 -0.47951 -0.45467 -0.44569 -0.44429 -0.43444 -0.41668 -0.40613 -0.40394 -0.40216 -0.39224 -0.37886 -0.37288 -0.36585 -0.35508 -0.35202 -0.33991 -0.33793 -0.33362 -0.32274 -0.31010 -0.30848 -0.30134 -0.29535 -0.28625 -0.27904 -0.26628 -0.25880 -0.25529 -0.24979 -0.24035 -0.23649 -0.21623 -0.19312 -0.17552 -0.16248 -0.06695 -0.06636 -0.02545 -0.01967 0.05879 0.06137 0.06745 0.07499 0.08624 0.09283 0.09847 0.10863 0.11173 0.12085 0.12405 0.12612 0.13377 0.13619 0.14002 0.14254 0.14494 0.15772 0.16022 0.16403 0.17168 0.17892 0.18075 0.18785 0.18939 0.19581 0.20122 0.20707 0.21075 0.21686 0.21788 0.22937 0.23129 0.24357 0.24842 0.25504 0.26446 0.26870 0.27630 0.28354 0.28463 0.28575 0.29137 0.30069 0.30844 0.31631 0.32140 0.32622 0.33235 0.33670 0.34063 0.34513 0.35398 0.35924 0.36716 0.37283 0.37691 0.38248 0.38815 0.39421 0.40056 0.40734 0.41174 0.41999 0.42255 0.42614 0.43414 0.45004 0.45273 0.45461 0.47059 0.48121 0.49124 0.49873 0.50013 0.50533 0.51450 0.51585 0.52678 0.54296 0.55002 0.56303 0.58225 0.59246 0.59985 0.60270 0.61201 0.61649 0.62282 0.63088 0.64352 0.66717 0.68108 0.68937 0.71211 0.73426 0.74212 0.75619 0.75912 0.77036 0.77759 0.80734 0.82595 0.83540 0.86224 0.86720 0.87806 0.89672 0.91090 0.91587 0.93230 0.93927 0.95095 0.96067 0.97660 0.99808 1.00144 1.01288 1.01967 1.02862 1.03802 1.06070 1.07674 1.08091 1.08544 1.09500 1.11031 1.14019 1.16174 1.17983 1.18739 1.20199 1.22742 1.22908 1.25364 1.25563 1.26524 1.27676 1.33964 1.35995 1.40873 1.41418 1.45617 1.46778 1.50457 1.54095 1.56324 1.59941 5.86497 5.89576 5.90002 8.79317 22.28306 22.42660 22.47657 22.50020 22.51648 22.55309 22.59599 22.62337 22.63469 22.66811 22.67189 22.68806 22.70215 22.72346 22.75691 31.47105 31.48638 31.57870 31.59448 31.61597 217.69461 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 Cl N N N N N 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 -0.045963 -0.309301 -0.126891 -0.167747 -0.636997 -0.612891 0.269627 0.019403 -0.434249 -0.451723 -0.410690 -0.431126 -0.756191 0.211282 0.300214 -0.045007 -0.321938 -0.332714 -0.204742 -0.207193 -0.121487 0.188596 0.199326 0.216183 0.204640 0.197457 0.218756 0.182322 0.183632 0.228395 0.210680 0.212925 0.210182 0.263876 0.267797 0.341531 0.335190 0.320865 0.314973 0.259530 0.259469 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 Cl N N N N N C C C C C C C C C C C C C C C -0.045963 -0.309301 -0.126891 -0.167747 0.039724 0.022947 0.269627 0.207999 -0.018740 -0.049626 -0.009612 -0.019100 -0.122404 0.211282 0.300214 -0.045007 -0.058061 -0.064917 0.054788 0.052276 -0.121487 0.00000 4.93813742e-01 -5.14631586e-01 2.25718429e-01 2.85541996e+02 2.64640834e+01 1.92547190e+02 5.43426416e+00 -1.05459067e+00 1.56696773e+02 -7.2882 -2.1334 -0.0016 -0.0013 -0.0007 14.7540 20.2835 39.2822 47.2652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0631 38.9470 47.2214 68.3473 75.8572 105.3256 148.0832 171.1209 189.3056 200.3810 215.1308 220.7803 229.7355 259.4575 280.6880 301.3335 322.2081 351.8650 355.6551 372.9414 377.3364 415.6258 417.4624 421.5162 438.0463 476.6902 483.8436 493.6201 510.4157 517.8377 528.7865 531.2908 561.5927 624.0072 626.4298 657.3097 682.6956 714.5049 722.8011 733.8821 775.0980 781.4647 822.6070 831.1683 855.9375 860.6635 896.1093 930.3920 931.5672 936.0392 956.3314 966.4083 970.9341 984.0131 998.3908 1013.0020 1043.3053 1053.2668 1069.1612 1089.6192 1094.3028 1098.0535 1119.4639 1122.8654 1144.3060 1173.4153 1176.1842 1192.0199 1246.7383 1254.1915 1262.2563 1276.4374 1283.4403 1304.3511 1307.0050 1314.9592 1332.1687 1341.7968 1348.7074 1360.1209 1384.3728 1388.1285 1404.4487 1446.6387 1447.9073 1451.7846 1461.9513 1469.2938 1471.4854 1475.6691 1477.7817 1529.3705 1570.0528 1571.8254 1589.1916 1606.9745 1616.8573 2928.8491 2963.9289 2964.1288 2976.9630 2978.5615 2987.3200 3028.6264 3040.8244 3042.5165 3054.1997 3061.0231 3061.4182 3150.3849 3154.6287 3172.0413 3176.5231 3553.9130 3566.9553 3708.7571 3729.0973 4.3153 6.6992 4.5326 3.9334 5.3034 3.3788 6.3924 4.6198 3.8816 5.1153 1.2899 3.8472 1.8600 4.8177 4.4978 2.3935 2.5027 3.8976 2.8325 1.2499 1.2075 3.1435 3.1312 1.7711 6.8093 2.9119 2.5341 2.7408 3.9445 1.2235 2.9627 1.4535 3.3325 5.8473 6.6773 4.2694 6.0484 4.1258 10.6518 5.9524 2.0810 1.6642 1.6590 1.2449 3.4706 2.7141 1.9319 2.2353 2.5882 1.4291 1.4240 2.1536 1.3663 1.6528 3.8829 1.5827 2.4252 3.2361 2.6438 1.4635 2.4648 1.3441 1.9500 2.4736 1.7184 1.1724 2.1844 2.0573 1.8736 1.4669 1.8442 2.1431 1.2809 1.3506 1.4095 1.3849 1.4794 1.4889 5.9642 1.6114 1.2209 3.5872 4.4201 3.4733 1.1887 1.0900 1.0916 1.1186 2.4324 1.0561 1.0577 2.6869 2.1259 3.9632 5.8137 2.2110 2.2996 1.0826 1.0371 1.0582 1.0605 1.0600 1.0614 1.0996 1.1009 1.1018 1.1023 1.0993 1.0992 1.0890 1.0891 1.0964 1.0976 1.0444 1.0437 1.1053 1.1058 0.0010 0.0060 0.0060 0.0108 0.0180 0.0221 0.0826 0.0797 0.0820 0.1210 0.0352 0.1105 0.0578 0.1911 0.2088 0.1281 0.1531 0.2843 0.2111 0.1024 0.1013 0.3199 0.3215 0.1854 0.7698 0.3899 0.3495 0.3935 0.6055 0.1933 0.4881 0.2417 0.6192 1.3415 1.5438 1.0868 1.6609 1.2410 3.2788 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