Gaussian 09 GINC-KIMIK2110 CBGUSER 000114018 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2181999999998 0 1 AuxInfo=1/0/N:15,16,24,21,22,7,18,19,23,8,17,9,20,13,14,10,11,12,6,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1/rA:44OO1NNN2N2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s7;;s1s5s10;s2s4s10;s10;s4s5;s3;s3;s4;s13;s13;s6s14;s18;s19;s6s17;s21s22;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5219.inp" -scrdir="/scratch/" chk=000114018.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000114018 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 9 11 12 8 15 16 12 14 17 11 14 20 23 8 9 25 26 27 28 29 30 11 12 13 18 19 20 31 32 33 34 35 36 23 37 21 38 22 39 40 24 41 24 42 43 44 1.4121 1.3863 1.2298 1.4579 1.4641 1.4641 1.3932 1.3849 1.3793 1.3735 1.2915 1.2937 1.3696 1.5253 1.5227 1.0965 1.0952 1.0978 1.0975 1.0972 1.0979 1.3488 1.5002 1.4732 1.3936 1.3937 1.4978 1.094 1.0962 1.0971 1.0957 1.0961 1.0958 1.338 1.0837 1.3948 1.0873 1.395 1.0872 1.1017 1.3948 1.0861 1.3949 1.0861 1.0849 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 15 12 12 14 11 20 8 8 8 9 9 25 3 3 3 7 7 27 1 1 1 7 7 29 11 11 12 1 1 5 2 2 4 10 10 18 4 4 5 3 3 3 31 31 32 3 3 3 34 34 35 4 4 23 13 13 21 13 13 22 6 6 14 18 18 24 19 19 24 6 6 17 21 21 22 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 15 16 16 14 17 17 14 23 9 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 12 13 13 5 10 10 4 10 10 18 19 19 5 20 20 31 32 33 32 33 33 34 35 36 35 36 36 23 37 37 21 38 38 22 39 39 14 40 40 24 41 41 24 42 42 17 43 43 22 44 44 110.5321 110.6182 110.6256 110.2735 120.4391 120.924 118.6368 116.4002 116.362 111.5259 110.4242 111.0273 109.3239 106.4547 107.9406 110.304 110.8369 109.5488 110.7177 108.3406 106.9982 108.8679 111.1032 110.5407 107.9131 109.7617 108.6098 118.5886 121.6596 119.7485 115.8529 119.579 124.5668 125.5746 120.3099 114.1149 119.91 119.9099 120.1801 125.8891 116.0935 118.0174 111.9908 112.5211 110.2982 109.3391 104.7669 107.5488 110.6334 112.1498 110.5757 108.4102 106.5211 108.3508 120.6974 117.9285 121.3741 119.9178 120.9089 119.1733 119.899 120.926 119.175 123.4219 120.7946 115.7835 119.9981 120.0013 120.0006 120.0036 120.0018 119.9946 124.7884 115.466 119.7456 120.0014 120.0028 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 14 14 17 17 12 12 17 17 12 12 14 14 14 14 11 11 23 23 20 20 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 12 12 13 13 11 11 13 13 11 11 12 12 10 10 19 19 10 10 18 18 4 4 5 5 4 4 37 37 13 13 38 38 13 13 39 39 18 18 41 41 19 19 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 11 11 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 11 11 14 14 20 20 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 7 29 30 5 10 7 27 28 7 27 28 31 32 33 31 32 33 34 35 36 34 35 36 2 10 2 10 5 20 5 20 23 37 23 37 1 10 4 20 14 40 17 43 3 27 28 3 27 28 3 27 28 1 29 30 1 29 30 1 29 30 1 5 1 5 2 4 2 4 18 19 18 19 21 38 21 38 22 39 22 39 6 40 6 40 6 43 6 43 24 41 24 41 24 42 24 42 22 44 22 44 21 44 21 44 179.1666 -62.1284 58.5282 59.5996 -119.9994 -61.4443 61.5405 179.3852 176.0638 -60.9514 56.8933 72.4788 -51.1683 -171.2603 -164.824 71.5289 -48.5631 -176.804 62.0225 -59.0346 60.5032 -60.6704 178.2725 -179.4577 0.2427 0.3783 -179.9213 -0.1949 179.8158 179.9653 -0.0239 -179.8628 0.1518 -0.0238 179.9907 -179.1919 0.3846 -0.1192 179.8699 -0.0279 -179.987 -0.0253 -179.9866 -179.1073 57.8383 -59.2049 -57.3408 179.6048 62.5616 62.3481 -60.7063 -177.7495 -60.6265 178.6865 60.49 176.9725 56.2855 -61.911 60.6176 -60.0693 -178.2659 179.2413 -0.3204 -0.0923 -179.6541 179.7134 -0.0043 -0.9399 179.3424 90.0012 -89.9919 -89.3248 90.6821 -179.9861 -0.0578 0.007 179.9352 179.9939 -0.0278 0.0008 179.9791 0.0522 -179.9869 -179.9379 0.023 0.0529 -179.9873 -179.9621 -0.0023 -0.011 179.9442 -179.9405 0.0147 -0.0045 -179.9854 -179.9832 0.0359 0.0073 179.969 -179.9479 0.0138 0.0005 -179.9613 179.9813 0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14493 LenP2D= 45138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00409 0.00519 0.00743 0.00843 0.00852 0.01265 0.01355 0.01426 0.01523 0.01691 0.01758 0.01872 0.01912 0.02009 0.02155 0.02157 0.02157 0.02160 0.02166 0.02172 0.02181 0.02226 0.02234 0.02384 0.02448 0.02581 0.02639 0.02710 0.03433 0.03607 0.04084 0.04354 0.04890 0.05392 0.05619 0.05958 0.07044 0.07064 0.07482 0.07512 0.08451 0.09408 0.11201 0.12336 0.12908 0.13566 0.14808 0.15807 0.15944 0.15978 0.15998 0.16000 0.16001 0.16003 0.16006 0.16013 0.16018 0.16029 0.16057 0.16086 0.17187 0.18205 0.21607 0.21963 0.22014 0.22062 0.22354 0.22684 0.23154 0.23342 0.24055 0.24415 0.24757 0.25031 0.25300 0.25436 0.26688 0.29742 0.30005 0.30870 0.31574 0.32167 0.33507 0.33842 0.33938 0.33970 0.34021 0.34066 0.34105 0.34140 0.34156 0.34162 0.34251 0.34314 0.34547 0.35034 0.35094 0.35267 0.35284 0.35297 0.35416 0.35557 0.36334 0.36523 0.36697 0.38368 0.38942 0.42057 0.42563 0.43719 0.45061 0.46262 0.46404 0.46556 0.46952 0.48112 0.48426 0.49638 0.51585 0.54627 0.55970 0.58721 0.64810 0.67294 0.89065 RFO step: Lambda=-1.54423717D-08. 1 2 3 0.00158522 0.00000152 0.00000000 0.00000096 0.00000001 0.00000001 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 R46 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 2.82874 2.60306 2.39434 2.80647 2.79384 2.79495 2.81161 2.66259 2.63298 2.58542 2.53722 2.53064 2.63653 2.91561 2.88786 2.09266 2.08975 2.11394 2.09388 2.08584 2.08969 2.69883 2.74350 2.81306 2.69508 2.69435 2.72869 2.08459 2.11831 2.08732 2.08798 2.11669 2.08759 2.61594 2.06391 2.66470 2.06383 2.66436 2.06364 2.06747 2.67154 2.07063 2.67232 2.07114 2.06338 2.07099 2.06801 1.97004 1.94772 1.94111 2.12719 2.06010 2.09588 2.06621 2.03965 1.97513 1.89426 1.93650 1.88984 1.89541 1.86925 1.96408 1.95201 1.87508 1.90901 1.89167 1.86826 1.85634 1.89642 1.88957 1.96098 1.96576 1.89229 2.05574 2.15101 2.07633 2.03368 2.05780 2.19158 2.03564 2.24889 1.99859 2.10256 2.12213 2.05845 2.12661 2.03055 2.12602 1.92987 1.97128 1.90904 1.88636 1.87770 1.88680 1.91273 1.98015 1.91492 1.88362 1.88466 1.88515 2.08796 2.00303 2.19220 2.11018 2.08584 2.08712 2.11109 2.08706 2.08504 2.16968 2.06962 2.04388 2.10335 2.08423 2.09558 2.10262 2.08516 2.09540 2.14259 2.03251 2.10808 2.08052 2.10135 2.10130 -3.10318 -0.98844 1.06332 0.07061 -3.05492 -1.21932 0.93781 2.98305 2.86267 -1.26339 0.78185 1.06287 -1.05348 3.12760 -3.01559 1.15126 -0.95085 -3.06923 1.10739 -1.00270 0.99697 -1.10959 3.06350 3.12255 -0.03022 -0.01557 3.11485 0.01225 -3.12970 -3.13289 0.00835 3.13743 -0.00382 -0.00076 3.14118 -3.13699 -0.01286 0.00988 -3.13134 0.00257 -3.14136 0.00594 -3.13833 -3.05181 1.05052 -0.98068 -0.95362 -3.13448 1.11750 1.09568 -1.08517 -3.11638 -1.12341 3.08692 0.94377 3.05907 0.98622 -1.15693 1.03502 -1.03783 3.10220 3.11703 -0.00689 -0.00868 -3.13260 -3.12778 0.02664 -0.00137 -3.13014 2.53523 -0.61556 -0.59030 2.54209 -3.13268 0.01955 0.01778 -3.11318 -3.13900 0.00085 -0.00637 3.13347 -0.00959 3.13430 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0.00007 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00018 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00009 -0.00002 0.00008 0.00002 -0.00002 -0.00009 0.00002 0.00006 0.00005 0.00000 -0.00003 -0.00001 -0.00008 0.00002 0.00006 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00007 0.00005 0.00003 -0.00002 0.00005 -0.00004 0.00004 -0.00007 0.00003 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00003 -0.00003 0.00003 0.00004 -0.00004 0.00006 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00006 0.00008 0.00004 -0.00032 -0.00030 -0.00127 -0.00126 -0.00125 -0.00140 -0.00139 -0.00138 -0.00068 -0.00060 -0.00064 -0.00046 -0.00038 -0.00043 0.00004 0.00007 0.00002 -0.00005 -0.00002 -0.00007 0.00004 0.00003 -0.00004 -0.00005 -0.00020 -0.00012 -0.00012 -0.00004 0.00016 0.00012 0.00008 0.00004 0.00019 0.00017 0.00010 0.00002 0.00013 -0.00017 -0.00008 -0.00008 -0.00022 -0.00021 -0.00020 -0.00015 -0.00015 -0.00014 -0.00025 -0.00024 -0.00024 -0.00047 -0.00040 -0.00045 -0.00043 -0.00036 -0.00041 -0.00046 -0.00039 -0.00043 -0.00035 -0.00034 -0.00041 -0.00039 0.00020 0.00021 0.00025 0.00027 0.00010 0.00001 0.00004 -0.00005 -0.00015 -0.00010 -0.00006 -0.00001 0.00012 0.00017 0.00003 0.00009 -0.00007 0.00023 0.00001 0.00030 -0.00002 -0.00002 0.00003 0.00003 0.00006 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00004 2.82874 2.60302 2.39435 2.80650 2.79387 2.79492 2.81178 2.66263 2.63295 2.58549 2.53723 2.53067 2.63655 2.91563 2.88785 2.09265 2.08975 2.11392 2.09387 2.08584 2.08970 2.69877 2.74346 2.81309 2.69506 2.69436 2.72868 2.08459 2.11830 2.08732 2.08799 2.11669 2.08758 2.61595 2.06392 2.66470 2.06382 2.66435 2.06363 2.06747 2.67153 2.07063 2.67232 2.07114 2.06337 2.07099 2.06801 1.96998 1.94790 1.94114 2.12718 2.06010 2.09590 2.06618 2.03965 1.97516 1.89416 1.93648 1.88992 1.89542 1.86923 1.96399 1.95203 1.87513 1.90906 1.89167 1.86824 1.85633 1.89634 1.88959 1.96104 1.96578 1.89228 2.05578 2.15100 2.07630 2.03360 2.05784 2.19161 2.03562 2.24894 1.99856 2.10260 2.12206 2.05849 2.12662 2.03052 2.12604 1.92984 1.97124 1.90907 1.88633 1.87772 1.88684 1.91270 1.98021 1.91491 1.88360 1.88467 1.88517 2.08796 2.00299 2.19224 2.11015 2.08585 2.08713 2.11107 2.08706 2.08505 2.16969 2.06957 2.04391 2.10336 2.08424 2.09556 2.10262 2.08517 2.09539 2.14259 2.03248 2.10811 2.08053 2.10135 2.10130 -3.10312 -0.98836 1.06336 0.07029 -3.05522 -1.22058 0.93655 2.98180 2.86128 -1.26478 0.78047 1.06219 -1.05407 3.12696 -3.01605 1.15087 -0.95128 -3.06919 1.10746 -1.00268 0.99693 -1.10961 3.06343 3.12259 -0.03019 -0.01561 3.11480 0.01205 -3.12982 -3.13300 0.00831 3.13759 -0.00370 -0.00068 3.14122 -3.13681 -0.01269 0.00998 -3.13132 0.00269 -3.14153 0.00586 -3.13841 -3.05202 1.05032 -0.98088 -0.95378 -3.13463 1.11736 1.09543 -1.08542 -3.11662 -1.12389 3.08652 0.94332 3.05864 0.98586 -1.15734 1.03456 -1.03822 3.10177 3.11668 -0.00723 -0.00909 -3.13299 -3.12758 0.02685 -0.00112 -3.12987 2.53533 -0.61555 -0.59026 2.54205 -3.13283 0.01945 0.01771 -3.11319 -3.13888 0.00102 -0.00634 3.13356 -0.00966 3.13453 3.13165 -0.00734 -0.00693 3.13747 3.13433 -0.00446 -0.01627 3.13293 3.11463 -0.01936 -0.00661 3.13068 3.13667 -0.00922 0.00296 -3.13375 3.13690 0.00019 0.00838 -3.13809 -3.12889 0.00782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000006 0.009294 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.626230e-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 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 9 11 12 8 15 16 12 14 17 11 14 20 23 8 9 25 26 27 28 29 30 11 12 13 18 19 20 31 32 33 34 35 36 23 37 21 38 22 39 40 24 41 24 42 43 44 1.4969 1.3775 1.267 1.4851 1.4784 1.479 1.4878 1.409 1.3933 1.3681 1.3426 1.3392 1.3952 1.5429 1.5282 1.1074 1.1058 1.1186 1.108 1.1038 1.1058 1.4282 1.4518 1.4886 1.4262 1.4258 1.444 1.1031 1.121 1.1046 1.1049 1.1201 1.1047 1.3843 1.0922 1.4101 1.0921 1.4099 1.092 1.0941 1.4137 1.0957 1.4141 1.096 1.0919 1.0959 -DE/DX = 0.0|-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 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 9 8 8 15 12 12 14 11 20 8 8 8 9 9 25 3 3 3 7 7 27 1 1 1 7 7 29 11 11 12 1 1 5 2 2 4 10 10 18 4 4 5 3 3 3 31 31 32 3 3 3 34 34 35 4 4 23 13 13 21 13 13 22 6 6 14 18 18 24 19 19 24 6 6 17 21 21 22 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 15 16 16 14 17 17 14 23 9 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 12 13 13 5 10 10 4 10 10 18 19 19 5 20 20 31 32 33 32 33 33 34 35 36 35 36 36 23 37 37 21 38 38 22 39 39 14 40 40 24 41 41 24 42 42 17 43 43 22 44 44 118.4881 112.8748 111.5963 111.2176 121.8792 118.0351 120.0853 118.385 116.8636 113.1665 108.533 110.9531 108.2797 108.5987 107.1002 112.5334 111.8417 107.434 109.3783 108.3849 107.0437 106.3605 108.6568 108.2643 112.3558 112.6299 108.4205 117.7851 123.2436 118.9652 116.5211 117.9032 125.5685 116.6335 128.8518 114.511 120.4681 121.5891 117.9408 121.8461 116.3418 121.8121 110.5735 112.946 109.3798 108.0804 107.584 108.1056 109.5916 113.4542 109.7167 107.9237 107.9832 108.0114 119.631 114.765 125.6039 120.9044 119.5097 119.5831 120.9564 119.5795 119.464 124.3136 118.5807 117.1056 120.5129 119.4177 120.0679 120.4715 119.4706 120.0575 122.7615 116.4542 120.7841 119.2053 120.3984 120.3958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 14 14 17 17 12 12 17 17 12 12 14 14 14 14 11 11 23 23 20 20 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 12 12 13 13 11 11 13 13 11 11 12 12 10 10 19 19 10 10 18 18 4 4 5 5 4 4 37 37 13 13 38 38 13 13 39 39 18 18 41 41 19 19 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 11 11 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 11 11 14 14 20 20 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 7 29 30 5 10 7 27 28 7 27 28 31 32 33 31 32 33 34 35 36 34 35 36 2 10 2 10 5 20 5 20 23 37 23 37 1 10 4 20 14 40 17 43 3 27 28 3 27 28 3 27 28 1 29 30 1 29 30 1 29 30 1 5 1 5 2 4 2 4 18 19 18 19 21 38 21 38 22 39 22 39 6 40 6 40 6 43 6 43 24 41 24 41 24 42 24 42 22 44 22 44 21 44 21 -177.7992 -56.6335 60.9239 4.0454 -175.0337 -69.8616 53.7325 170.916 164.0191 -72.3867 44.7968 60.8978 -60.3597 179.1984 -172.7803 65.9622 -54.4797 -175.8539 63.4488 -57.4506 57.1222 -63.5751 175.5255 178.9088 -1.7312 -0.8923 178.4677 0.7018 -179.3184 -179.5012 0.4787 179.7613 -0.2189 -0.0435 179.9763 -179.7365 -0.7369 0.566 -179.4127 0.1471 -179.9867 0.3406 -179.8131 -174.8556 60.1906 -56.1889 -54.6387 -179.5924 64.028 62.7779 -62.1758 -178.5554 -64.3668 176.8675 54.0739 175.2719 56.5062 -66.2873 59.3024 -59.4633 177.7432 178.5924 -0.3947 -0.4976 -179.4847 -179.2085 1.5261 -0.0785 -179.3438 145.2579 -35.269 -33.8219 145.6512 -179.4896 1.1199 1.0184 -178.3721 -179.8512 0.0486 -0.3653 179.5346 -0.5497 179.5823 179.4301 -0.4379 -0.3955 179.7647 179.5824 -0.2574 -0.9353 179.5017 178.4548 -1.1082 -0.3792 179.3741 179.7209 -0.5258 0.1707 -179.551 179.7308 0.0092 0.4811 -179.7973 -179.2708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2181999999998 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8.359185 4.204822 9.270338 10.428037 0.000000 6.070886 6.161788 7.106268 7.713654 7.701778 10.507613 7.232863 6.665018 7.358941 5.444935 6.346950 6.271730 3.956379 8.281413 6.537306 7.332186 8.689296 3.445416 3.445202 9.724649 2.183478 2.183822 10.013692 1.095920 8.298192 6.862338 5.592894 7.307122 8.045877 7.899281 6.780596 5.467993 7.208770 7.953196 6.487743 8.034337 8.427219 4.341443 4.340414 10.296127 2.517253 2.517596 10.831859 0.000000 0.3282435 0.1422619 0.1042323 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14305 LenP2D= 44232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.60D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1065.45576808155 -1065.48912886412 -0.033360782565 -1065.58789380372 -0.098764939602 -1063.83026340275 1.757630400973 -1065.73846767006 -1.908204267314 -1064.20379077797 1.534676892094 -1065.79991267176 -1.596121893795 -1065.86763944194 -0.067726770177 -1065.89910730500 -0.031467863063 -1065.90070613482 -0.001598829821 -1065.90118344590 -0.000477311078 -1065.90124756841 -0.000064122512 -1065.90126798040 -0.000020411987 -1065.90127099774 -0.000003017340 -1065.90119319161 0.000077806129 -1065.90119358944 -0.000000397832 -1065.90119365476 -0.000000065316 -1065.90119385819 -0.000000203430 -1065.90119387567 -0.000000017476 -1065.90119387627 -0.000000000608 -1065.90119387643 -0.000000000153 -1065.90119387648 -0.000000000053 -1065.90119387647 0.000000000010 -1065.90119388 23 1.062555668389e+03 -6.504020093980e+03 2.365110563809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62089707e-02 4.88819880e-02 -1.42373102e-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 42 43 44 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007370889 -0.023026323 0.022016494 0.028267493 -0.044182706 -0.009282508 -0.011086497 0.004810056 -0.003778543 0.015297379 0.006772138 -0.000766377 -0.033030980 0.012545575 0.003454882 0.024204585 0.018819914 0.000040630 0.009386637 -0.006880686 0.003994254 0.003745138 0.008660457 -0.007412446 -0.020183885 0.037854206 -0.023542491 0.030072508 -0.027094932 -0.005162629 -0.010814078 0.029070572 0.010660066 -0.073952465 0.007248690 0.011709221 0.013525383 0.006393173 -0.000144797 0.049564637 0.040450286 0.000071928 -0.011410345 0.011385492 -0.000511395 -0.005598818 0.003400280 -0.007780300 -0.003411988 -0.030231739 -0.003506287 -0.001815622 0.000453850 -0.012420462 0.000736179 -0.002589229 0.012515466 -0.044895822 0.000011275 0.004416405 -0.005024628 -0.001927671 -0.009403094 -0.003121662 -0.004194279 0.008900776 0.039700751 0.002428660 -0.003424641 -0.010036462 -0.008413627 -0.000186118 -0.002244544 0.003102570 -0.004412352 -0.001671615 0.003310634 0.005094004 0.006066070 -0.008485231 0.009186826 -0.001371236 -0.003235278 -0.006339413 0.007756919 0.002999199 -0.000589170 0.002289269 -0.005168123 -0.007702203 0.005743620 0.003294737 -0.000044489 0.005600893 -0.007480310 0.011623193 -0.006370306 -0.001331386 -0.000751000 -0.005200859 0.002911333 0.001894570 0.000394518 -0.012192876 0.009254641 0.002769485 -0.002656496 -0.005333080 -0.004622785 -0.006623631 -0.000329998 0.003669759 0.003108285 -0.004024087 0.003902552 0.002648738 0.003648506 0.000449116 -0.004761091 -0.000571177 -0.002827552 -0.001459737 -0.005767187 -0.001918025 -0.002768377 0.005645910 0.005205246 -0.002394547 -0.000793365 -0.005108851 -0.004581843 -0.000148164 0.073952465 0.014831964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.95003238403 -1065.95004343027 -0.000011046242 -1065.95004336334 0.000000066930 -1065.95004349630 -0.000000132962 -1065.95004351083 -0.000000014530 -1065.95004351472 -0.000000003884 -1065.95004351537 -0.000000000657 -1065.95004351536 0.000000000011 -1065.95004352 8 1.060829438927e+03 -6.408964891625e+03 2.318778246610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811364 -18.750236 -14.105279 -14.038508 -14.022786 -13.988026 -10.022489 -10.021188 -10.018155 -9.980492 -9.972443 -9.965206 -9.961138 -9.940685 -9.921957 -9.916798 -9.908084 -9.908056 -9.904696 -9.903007 -9.902846 -9.901715 -9.901503 -9.899436 -1.001026 -0.981621 -0.938682 -0.888805 -0.861542 -0.833101 -0.780093 -0.748250 -0.731065 -0.715710 -0.681891 -0.670573 -0.646018 -0.636106 -0.633705 -0.625907 -0.596519 -0.565555 -0.549422 -0.543616 -0.522443 -0.516993 -0.509484 -0.499157 -0.471847 -0.464478 -0.451818 -0.442249 -0.438601 -0.435912 -0.417885 -0.416480 -0.412641 -0.396915 -0.392185 -0.387506 -0.375714 -0.373828 -0.372478 -0.367235 -0.363399 -0.359257 -0.352049 -0.340471 -0.330277 -0.323227 -0.320480 -0.317709 -0.314662 -0.309381 -0.300105 -0.297817 -0.291548 -0.290979 -0.259263 -0.244481 -0.234616 -0.233545 -0.230743 -0.219000 -0.193931 -0.159140 -0.121943 -0.091129 -0.045092 -0.035940 -0.030769 0.019248 0.041720 0.069532 0.071159 0.072134 0.080562 0.092189 0.096452 0.106027 0.110217 0.110830 0.115968 0.118141 0.124788 0.127613 0.138196 0.141495 0.142703 0.147161 0.152312 0.152722 0.158080 0.163576 0.167548 0.171191 0.178606 0.179930 0.182694 0.189463 0.194821 0.198549 0.202716 0.209784 0.211906 0.214862 0.222527 0.227934 0.234647 0.239097 0.240142 0.244550 0.251331 0.257349 0.258663 0.269118 0.280584 0.284812 0.285383 0.287721 0.290293 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85931 0.94562 0.90686 1.09376 1.06946 1.26788 0.28306 0.25658 0.45469 1.13251 0.85918 0.97056 0.87048 1.25517 1.05874 1.06690 0.41605 0.24576 0.39594 1.15942 0.83091 0.83407 0.73452 0.89266 1.21195 0.89846 0.07220 0.40417 0.04472 1.15931 0.83085 0.84104 0.72529 1.00200 0.99834 1.06238 0.14544 0.07801 0.40484 1.15960 0.83039 0.87429 0.74021 0.92451 1.12701 0.92572 -0.09717 0.26515 0.30675 1.15985 0.83024 0.89937 0.75242 1.04974 1.04106 0.80484 0.08074 0.08287 0.27692 1.17426 0.81415 0.72477 0.62771 0.84849 0.91988 0.90546 0.05620 0.18585 0.16022 1.17435 0.81421 0.73218 0.62555 0.79014 0.92974 0.90358 0.00951 0.21793 0.13402 1.17446 0.81409 0.74957 0.62810 0.92588 0.66896 0.97430 0.08566 0.04445 0.20938 1.17424 0.81385 0.73639 0.52520 0.89439 0.89085 0.84422 -0.02838 -0.05809 0.28692 1.17441 0.81386 0.77662 0.31498 0.79595 0.92482 0.80090 -0.00048 0.08975 0.18816 1.17451 0.81383 0.78108 0.26587 0.88318 0.82121 0.78974 0.05340 0.04450 0.17975 1.17435 0.81386 0.75067 0.46480 0.86776 0.88921 0.84220 -0.04645 -0.11220 -0.00833 1.17438 0.81421 0.78097 0.25915 0.92079 0.83509 0.81488 0.00461 0.03879 0.18424 1.17430 0.81434 0.73358 0.69153 0.92899 0.90061 0.84503 0.21197 0.19361 0.12838 1.17431 0.81432 0.73455 0.68192 0.89427 0.92746 0.84896 0.18599 0.21333 0.14072 1.17440 0.81418 0.77420 0.42353 0.81690 1.00488 0.76516 0.01199 0.08392 0.19819 1.17440 0.81397 0.75516 0.56761 0.89735 0.87976 0.82887 0.14092 0.07325 0.23030 1.17439 0.81397 0.75477 0.56012 0.86036 0.92204 0.82529 0.10336 0.15036 0.19371 1.17441 0.81411 0.77223 0.51110 0.86642 0.97096 0.75229 0.11564 0.18675 0.19843 1.17441 0.81413 0.75406 0.52895 0.86799 0.90721 0.83266 0.04352 0.16674 0.15611 1.17441 0.81413 0.75368 0.52479 0.88105 0.88777 0.83943 0.17310 0.00734 0.18952 1.17436 0.81424 0.76086 0.51658 0.96670 0.84831 0.78911 0.15721 0.05779 0.22585 1.17443 0.81415 0.75608 0.53653 0.87805 0.89683 0.82378 0.14155 0.10196 0.12043 0.50770 0.27440 0.51339 0.27201 0.50933 0.27396 0.51627 0.28499 0.51319 0.24794 0.51274 0.26731 0.51586 0.25809 0.50763 0.30244 0.51325 0.26567 0.51331 0.26553 0.50864 0.30078 0.51395 0.26135 0.49957 0.20425 0.51279 0.21884 0.51525 0.23516 0.51025 0.22127 0.51616 0.25787 0.51641 0.26000 0.51215 0.23693 0.51612 0.25602 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 44 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269557 -0.271285 -0.083066 -0.247505 -0.056465 0.021960 -0.417005 -0.331216 -0.274851 -0.079585 0.121028 0.192933 0.364118 0.172895 -0.622331 -0.615839 -0.067344 -0.361593 -0.358373 -0.362348 -0.245775 -0.245227 -0.311005 -0.243785 0.217905 0.214605 0.216704 0.198737 0.238865 0.219953 0.226056 0.189933 0.221072 0.221160 0.190581 0.224702 0.296185 0.268363 0.249583 0.268483 0.225968 0.223591 0.250921 0.227855 0.00000 -4.98735256e-01 5.00259330e-01 -8.54449491e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2677 1.2715 -0.2172 1.8086 -133.4992 -146.9350 -139.3504 1.3416 -2.8345 3.1870 6.4290 -7.0068 0.5778 1.3416 -2.8345 3.1870 39.8394 -19.2358 18.8515 -14.8183 -74.5747 10.1798 5.5997 5.9628 -4.6140 18.8972 -8726.2483 -3828.0787 -605.1074 -23.5743 300.6551 490.4054 219.7756 350.3232 160.5636 -2429.7614 -1606.0014 -757.9454 67.9692 127.3748 50.7439 0 -1065.9500435 9.567E-9 1.067E-5 4.7797722,-5.2093626,0.4295904,0.9974238,-2.1073488,2.369427 C01 [X(C18H20N4O2)] -0.4987353 0.5002593 -0.0854449 @ 0.000004499 -0.000000062 0.000005219 0.000000995 -0.000003165 -0.000000893 -0.000008920 0.000006059 -0.000011710 0.000054209 0.000034656 -0.000016077 0.000003580 0.000017230 0.000003922 0.000012103 0.000004595 -0.000000549 0.000008959 0.000004796 0.000003411 0.000010634 -0.000001406 -0.000003611 -0.000008709 0.000007750 -0.000015513 -0.000002366 0.000009294 0.000005094 -0.000010678 -0.000028786 -0.000000743 -0.000052096 -0.000050726 0.000014412 0.000020654 -0.000009225 -0.000010622 -0.000001074 0.000010058 0.000002738 -0.000005285 -0.000008231 0.000011433 0.000002125 0.000002079 -0.000000305 -0.000010757 -0.000001195 -0.000000889 -0.000004009 0.000001127 0.000000540 -0.000004584 0.000005159 0.000010772 -0.000015899 -0.000004299 -0.000010373 -0.000002474 0.000006378 0.000014322 0.000010134 0.000009604 0.000002095 0.000001769 -0.000006451 0.000001438 -0.000004695 -0.000009137 -0.000002781 -0.000006340 -0.000001841 -0.000005118 0.000000054 0.000001360 -0.000002733 -0.000001151 0.000002060 0.000000786 0.000000723 -0.000004558 -0.000002097 0.000004933 -0.000006064 0.000000672 0.000001121 0.000000665 -0.000002883 0.000002132 -0.000000089 -0.000003956 -0.000000628 0.000004552 -0.000000511 0.000001080 0.000002994 -0.000000832 -0.000000530 -0.000000700 0.000001357 -0.000001378 -0.000000031 -0.000000284 0.000001158 -0.000001802 0.000000580 -0.000003429 -0.000002074 0.000000592 0.000000922 0.000000358 0.000002704 -0.000003334 0.000002894 -0.000000174 0.000005523 0.000000923 0.000001043 0.000000538 -0.000001636 0.000003441 -0.000000667 0.000003254 0.000003185 -0.000000586 0.000001295 -0.000002144 0.000001744 0.000002337 0.000005038 304.2181999999998 AuxInfo=1/0/N:15,16,24,21,22,7,18,19,23,8,17,9,20,13,14,10,11,12,6,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1/rA:44OO1NNN2N2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s7;;s1s5s10;s2s4s10;s10;s4s5;s3;s3;s4;s13;s13;s6s14;s18;s19;s6s17;s21s22;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000114018 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:15,16,24,21,22,7,18,19,23,8,17,9,20,13,14,10,11,12,6,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1/rA:44OO1NNN2N2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s7;;s1s5s10;s2s4s10;s10;s4s5;s3;s3;s4;s13;s13;s6s14;s18;s19;s6s17;s21s22;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6868.inp" -scrdir="/scratch/" chk=000114018-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 000114018 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000126 0.000036 0.082510 0.026041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.749070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1963.4071641543 280 656 280 86 86 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 44 44 44 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 0 304.2181999999998 AuxInfo=1/0/N:15,16,24,21,22,7,18,19,23,8,17,9,20,13,14,10,11,12,6,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1/rA:44OO1NNN2N2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s7;;s1s5s10;s2s4s10;s10;s4s5;s3;s3;s4;s13;s13;s6s14;s18;s19;s6s17;s21s22;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845292 0.000000 4.349585 8.830634 0.000000 4.113402 2.347163 8.379832 0.000000 2.335020 4.164891 6.411418 2.405045 0.000000 5.990215 4.986359 10.005875 2.828435 3.673905 0.000000 2.421735 7.263916 2.518382 6.383218 4.201705 7.765395 0.000000 2.974816 7.492783 1.485123 6.928734 4.970406 8.553799 1.542875 0.000000 1.496904 6.141750 3.880211 4.977657 2.705414 6.240094 1.528188 2.563389 0.000000 2.403826 2.453754 6.456657 2.472582 2.486880 5.122153 4.815470 5.107656 3.774793 0.000000 1.377482 3.680370 5.687652 2.736515 1.368144 4.789631 3.720589 4.269049 2.470867 1.428161 0.000000 3.717239 1.267028 7.861690 1.487841 2.905823 4.315426 6.134151 6.475330 4.934230 1.451799 2.465853 0.000000 2.889000 2.984261 6.174587 3.852121 3.847237 6.586109 5.018401 5.014851 4.383095 1.488608 2.566419 2.533156 0.000000 3.563490 3.641934 7.718679 1.408983 1.342640 2.461401 5.544079 6.261689 4.045490 2.837261 2.328310 2.532427 4.325312 0.000000 4.720986 9.017353 1.478434 8.800043 6.958519 10.625545 3.094821 2.469481 4.510701 6.681914 6.077315 8.131496 6.175725 8.256326 0.000000 5.340130 9.470314 1.479023 9.168400 7.339302 10.847762 3.815559 2.451536 4.988517 7.222852 6.584702 8.584549 6.829850 8.587046 2.440494 0.000000 5.505844 2.712507 9.760996 1.393314 3.665154 2.439905 7.752593 8.302716 6.318792 3.747066 4.129396 2.470566 4.999275 2.427915 10.191611 10.518271 0.000000 4.188047 2.903278 7.070045 4.455419 4.960722 7.259851 6.238247 5.986942 5.652294 2.530399 3.784021 3.004399 1.426177 5.213618 7.074125 7.493206 5.360323 0.000000 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9.418424 6.454864 5.995831 6.429676 4.349020 5.273990 5.203972 2.860459 7.185541 6.191063 6.975482 7.640486 2.451791 2.451489 8.628744 1.413716 1.414130 8.950739 0.000000 3.384653 8.211853 2.718138 7.122734 4.807970 8.177658 1.107388 2.166311 2.150179 5.785697 4.579063 7.037373 6.096382 6.132702 3.435208 3.995906 8.454023 7.324368 5.549717 6.838536 7.957755 6.373149 8.889271 7.546313 0.000000 2.631748 7.308734 2.817713 6.603630 4.558145 8.136687 1.105847 2.196277 2.153191 4.880189 3.931883 6.237350 4.919413 5.869905 2.826045 4.240937 7.975348 6.194978 4.102775 6.837962 6.704320 4.847808 8.622255 6.133231 1.780274 0.000000 2.623539 6.714645 2.166366 6.458621 4.789793 8.390367 2.185677 1.118649 2.817784 4.406371 3.840138 5.802562 4.089435 6.004848 2.718612 2.843684 7.828624 4.962449 3.544432 7.162960 5.311495 4.032909 8.663162 4.910639 3.093033 2.548836 0.000000 3.342363 7.655649 2.102231 6.939562 4.972440 8.368393 2.164851 1.108033 2.766440 5.359812 4.457377 6.617549 5.434271 6.205701 3.396696 2.553827 8.265318 6.310522 5.145130 7.101348 6.833598 5.788067 8.872264 6.606868 2.505610 3.094710 1.790450 0.000000 2.125126 6.335587 4.707309 4.918775 2.583659 5.846448 2.199283 3.531822 1.103779 4.099558 2.729818 5.096408 4.894023 3.843172 5.204807 5.924442 6.187452 6.241567 4.732018 4.522947 7.205486 5.952278 6.549393 7.092554 2.496338 2.519254 3.844331 3.774456 0.000000 2.121577 6.288480 4.179716 4.957016 2.696933 5.970513 2.204233 2.812794 1.105814 4.065480 2.754138 5.073481 4.809856 3.937966 5.094575 5.053063 6.233771 5.939109 4.889950 4.660849 6.904426 6.034466 6.634599 6.956193 2.564940 3.097988 3.138834 2.559017 1.792353 0.000000 4.470349 8.870426 2.132801 8.533635 6.632329 10.265865 2.772738 2.744877 4.185549 6.504613 5.819520 7.939651 6.108528 7.934995 1.103116 3.399907 9.919488 7.160140 4.990198 8.975070 7.262681 5.148767 10.675379 6.359472 3.061930 2.181523 3.065836 3.771053 4.680227 4.943591 0.000000 4.627709 8.488012 2.175901 8.553208 6.951623 10.616177 3.562279 2.784710 4.773612 6.275525 5.903735 7.719138 5.551474 8.184350 1.120964 2.795202 9.927147 6.313585 4.445773 9.380271 6.158362 4.237429 10.842965 5.198061 4.168129 3.218689 2.560537 3.734939 5.539529 5.384855 1.800265 0.000000 5.819721 10.095633 2.118865 9.903977 8.037792 11.697267 4.060399 3.417104 5.531381 7.777913 7.179600 9.228353 7.222440 9.344147 1.104562 2.642512 11.295740 8.061772 6.133384 10.401653 7.955228 6.006727 12.089368 6.991952 4.202772 3.795147 3.740831 4.208578 6.184054 6.072099 1.781326 1.801719 0.000000 6.323578 10.504781 2.122327 10.227998 8.359090 11.889100 4.613910 3.405747 5.912079 8.245885 7.607004 9.629268 7.792621 9.628676 2.666769 1.104912 11.587209 8.444289 7.034887 10.610804 8.398633 6.995409 12.322875 7.708444 4.646268 4.913182 3.842562 3.575887 6.777392 6.029276 3.648346 3.132326 2.387902 0.000000 5.347186 9.046108 2.181948 9.004534 7.405067 10.898807 4.284867 2.793258 5.300858 6.934842 6.507776 8.274277 6.364817 8.587011 2.783162 1.120105 10.331654 6.850154 5.750691 9.686094 6.770639 5.671521 11.174630 6.206460 4.705290 4.636648 2.733826 2.938275 6.312596 5.376733 3.817533 2.673548 3.071784 1.799227 0.000000 5.507334 9.605303 2.123752 9.134046 7.266437 10.617162 4.014532 2.682361 5.003695 7.393267 6.664280 8.679335 7.170454 8.477100 3.396384 1.104702 10.446009 7.817750 6.708511 9.369836 8.008210 6.944578 11.095246 7.601275 4.058523 4.680328 3.215686 2.306081 5.952127 4.830252 4.232571 3.812028 3.642207 1.787424 1.800059 0.000000 6.071983 2.267209 10.299374 2.099781 4.502816 3.456899 8.418075 8.864598 7.052825 4.005644 4.709149 2.570322 5.023731 3.380382 10.650754 11.002097 1.092175 5.125403 6.278439 3.840330 6.411946 7.361078 2.206698 7.429772 9.200516 8.579982 8.275894 8.872254 7.000885 7.019956 10.416942 10.280238 11.752728 12.070663 10.714952 10.982758 0.000000 4.720368 2.323041 7.837947 4.091551 5.031797 6.832635 6.901065 6.665377 6.137816 2.739291 4.055312 2.708746 2.182009 5.032818 7.979477 8.202294 4.792724 1.092132 3.436825 6.349213 2.168339 3.911657 6.128657 3.436754 7.951964 6.970814 5.686884 6.843580 6.692196 6.272790 8.082227 7.265982 8.983518 9.196679 7.562736 8.410721 4.439293 0.000000 2.308462 4.814781 4.934422 5.032202 4.093769 7.396219 3.691923 4.005425 3.517883 2.763017 2.848490 4.086551 2.182332 5.005067 4.613791 5.925378 6.319584 3.437385 1.092029 6.351655 3.910986 2.166809 7.355291 3.435844 4.741627 3.194817 3.281160 4.787723 3.908773 4.363423 4.281510 4.115242 5.644817 6.748573 5.687504 6.468609 6.570827 4.346070 0.000000 4.874327 5.742706 8.478883 3.405146 2.655472 2.095741 6.166863 7.092605 4.681486 4.906216 4.016799 4.696307 6.369213 2.172919 9.188773 9.392613 3.843517 7.332056 7.068094 1.094059 8.691512 8.471444 3.328469 9.205852 6.394610 6.632881 7.158541 6.872905 4.172147 4.351040 8.792224 9.359848 10.210846 10.379978 9.616996 9.118536 4.933828 7.157687 6.668447 0.000000 6.118406 4.592813 8.137746 6.495730 7.112118 9.284373 7.861874 7.321385 7.537370 4.698736 5.908481 5.041003 3.454103 7.349019 7.977321 8.287105 7.221522 2.169516 3.914704 8.727714 1.095728 3.435229 8.580124 2.179781 8.958168 7.756938 6.212005 7.670660 8.224614 7.819803 8.240259 7.023149 8.809982 9.113599 7.425064 8.710565 6.778720 2.487531 5.006702 9.468940 0.000000 4.541449 6.223865 5.440841 7.120634 6.487866 9.702808 5.301399 5.060859 5.633834 4.712546 5.162104 5.890548 3.454657 7.330034 4.650287 6.090738 8.304901 3.915663 2.170152 8.729209 3.435321 1.095997 9.487508 2.180263 6.312140 4.689509 4.165769 5.949789 6.188172 6.414365 4.604167 3.713735 5.404366 6.683191 5.554200 6.901883 8.319858 5.007495 2.486288 9.107614 4.345913 0.000000 7.356305 4.753453 11.551465 3.397984 5.217793 2.120398 9.419491 10.078900 7.915239 5.854519 6.015216 4.627186 7.151489 3.875706 12.076737 12.322099 2.157707 7.489878 8.305711 3.301865 8.843825 9.540630 1.091892 9.790833 9.971281 9.707169 9.730324 9.937016 7.621965 7.706786 11.758234 11.907644 13.173939 13.392795 12.219167 12.144513 2.579464 6.846094 8.359186 4.204823 9.270338 10.428038 0.000000 6.070887 6.161788 7.106268 7.713654 7.701778 10.507614 7.232863 6.665017 7.358942 5.444935 6.346950 6.271731 3.956379 8.281413 6.537305 7.332186 8.689296 3.445417 3.445202 9.724649 2.183478 2.183823 10.013692 1.095920 8.298192 6.862338 5.592894 7.307122 8.045878 7.899281 6.780595 5.467993 7.208770 7.953196 6.487744 8.034336 8.427220 4.341443 4.340414 10.296127 2.517254 2.517596 10.831860 0.000000 C18H20N4O2 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 0 304.2181999999998 AuxInfo=1/0/N:15,16,24,21,22,7,18,19,23,8,17,9,20,13,14,10,11,12,6,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1/rA:44OO1NNN2N2CCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s7;;s1s5s10;s2s4s10;s10;s4s5;s3;s3;s4;s13;s13;s6s14;s18;s19;s6s17;s21s22;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3282435 0.1422619 0.1042323 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14305 LenP2D= 44232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.60D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1065.53122241424 -1065.50212271362 0.029099700614 -1065.60977322732 -0.107650513699 -1063.79739640812 1.812376819200 -1065.74918580585 -1.951789397731 -1064.27480320122 1.474382604632 -1065.86633562960 -1.591532428377 -1065.94401047794 -0.077674848340 -1065.94658596380 -0.002575485857 -1065.94978783865 -0.003201874850 -1065.95005207425 -0.000264235600 -1065.95007598346 -0.000023909211 -1065.95008023336 -0.000004249902 -1065.95002412074 0.000056112623 -1065.95001967788 0.000004442857 -1065.95002516109 -0.000005483206 -1065.95002516299 -0.000000001903 -1065.95002525775 -0.000000094767 -1065.95002528169 -0.000000023941 -1065.95002528326 -0.000000001567 -1065.95002528336 -0.000000000101 -1065.95002528344 -0.000000000079 -1065.95002528 22 1.060829550589e+03 -6.408964884087e+03 2.318778144060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944394. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.26D+03 2.63D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.30D+02 3.46D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.90D+00 1.27D-01. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.60D-03 2.98D-03. 89 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.35D-07 5.43D-05. 17 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.81D-11 5.53D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 5.53D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.363 -59.459 284.563 23.946 13.219 135.043 710.598 -108.054 609.203 79.973 44.911 238.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4919.500S 2017-08-22T11:09:52.000+02:00 -18.81137 -18.75024 -14.10528 -14.03851 -14.02280 -13.98803 -10.02249 -10.02120 -10.01817 -9.98050 -9.97245 -9.96521 -9.96114 -9.94069 -9.92195 -9.91680 -9.90808 -9.90806 -9.90468 -9.90300 -9.90285 -9.90171 -9.90149 -9.89943 -1.00103 -0.98162 -0.93868 -0.88881 -0.86155 -0.83310 -0.78008 -0.74825 -0.73107 -0.71571 -0.68189 -0.67057 -0.64602 -0.63611 -0.63370 -0.62591 -0.59652 -0.56555 -0.54942 -0.54361 -0.52244 -0.51699 -0.50949 -0.49916 -0.47184 -0.46447 -0.45183 -0.44225 -0.43860 -0.43591 -0.41788 -0.41648 -0.41264 -0.39692 -0.39218 -0.38751 -0.37572 -0.37383 -0.37248 -0.36724 -0.36340 -0.35926 -0.35205 -0.34047 -0.33028 -0.32323 -0.32048 -0.31771 -0.31466 -0.30938 -0.30010 -0.29782 -0.29155 -0.29098 -0.25927 -0.24448 -0.23462 -0.23355 -0.23075 -0.21900 -0.19393 -0.15915 -0.12195 -0.09113 -0.04509 -0.03594 -0.03077 0.01925 0.04172 0.06952 0.07115 0.07213 0.08056 0.09218 0.09646 0.10603 0.11021 0.11083 0.11597 0.11813 0.12479 0.12762 0.13818 0.14149 0.14270 0.14714 0.15231 0.15272 0.15807 0.16357 0.16754 0.17118 0.17860 0.17993 0.18269 0.18943 0.19481 0.19854 0.20271 0.20976 0.21190 0.21484 0.22252 0.22793 0.23465 0.23908 0.24012 0.24453 0.25132 0.25735 0.25865 0.26911 0.28058 0.28481 0.28534 0.28771 0.29037 0.29832 0.30189 0.30587 0.31785 0.32011 0.32467 0.32541 0.32884 0.33695 0.34402 0.34766 0.35063 0.35301 0.35939 0.36465 0.36865 0.37118 0.37710 0.38267 0.38625 0.39075 0.39143 0.39694 0.40097 0.40318 0.41337 0.42111 0.42516 0.43096 0.43680 0.44089 0.44636 0.45690 0.46445 0.46735 0.48112 0.49676 0.50642 0.51116 0.51961 0.52481 0.53350 0.54259 0.54528 0.56062 0.58245 0.58930 0.59768 0.60798 0.62652 0.63162 0.63631 0.64763 0.65172 0.67558 0.68965 0.69877 0.72489 0.72855 0.74363 0.76087 0.78366 0.80426 0.80932 0.81451 0.83211 0.84301 0.85814 0.86062 0.86523 0.88134 0.89531 0.91179 0.91750 0.93208 0.94142 0.94681 0.96331 0.96730 0.97416 0.98274 0.99469 1.00121 1.01085 1.03133 1.04246 1.05461 1.06751 1.08020 1.10281 1.11515 1.12071 1.13406 1.13496 1.14539 1.15398 1.16491 1.18595 1.20403 1.21743 1.23575 1.26667 1.27990 1.29281 1.29943 1.33418 1.35221 1.37509 1.38830 1.47907 1.51251 1.51667 1.52813 1.70037 1.82850 22.27646 22.36316 22.37202 22.46347 22.48709 22.54364 22.55999 22.57459 22.58630 22.59522 22.59894 22.61040 22.62117 22.66117 22.67294 22.68740 22.73328 22.78307 31.42463 31.49237 31.53105 31.54895 41.53422 41.58303 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 44 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269515 -0.271235 -0.083079 -0.247203 -0.056345 0.022021 -0.417101 -0.331171 -0.274880 -0.079458 0.120974 0.192792 0.364011 0.172547 -0.622314 -0.615821 -0.067442 -0.361561 -0.358310 -0.362333 -0.245808 -0.245253 -0.311057 -0.243796 0.217920 0.214636 0.216708 0.198760 0.238862 0.219957 0.226045 0.189918 0.221074 0.221167 0.190588 0.224693 0.296204 0.268342 0.249580 0.268474 0.225989 0.223607 0.250949 0.227862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N C C C C C C C C C C C C C C C C C C -0.269515 -0.271235 -0.083079 -0.247203 -0.056345 0.022021 0.015454 0.084297 0.183939 -0.079458 0.120974 0.192792 0.364011 0.172547 0.014724 0.020627 0.228763 -0.093219 -0.108730 -0.093859 -0.019819 -0.021646 -0.060108 -0.015933 0.00000 -5.43489165e-01 -4.52144263e-01 7.81275334e-02 3.57363344e+02 -5.94586048e+01 2.84562726e+02 2.39459430e+01 1.32192843e+01 1.35042828e+02 -3.8191 -3.0212 -0.9675 -0.0005 -0.0004 0.0006 14.7204 21.4527 25.1706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4868 21.3934 25.0139 38.2042 53.4331 75.9021 80.9138 103.4380 106.2471 129.2146 164.5381 181.7150 197.6762 219.2755 230.5932 251.4220 259.4947 278.9839 279.5821 313.8589 342.1781 368.5663 383.2584 385.6974 401.3007 413.3437 440.2623 459.3685 502.7453 511.7062 535.7708 564.5333 582.4423 615.7402 645.6532 661.9651 670.1506 692.9752 709.3299 720.0544 755.9019 766.6496 778.2668 804.2804 819.4719 827.3253 844.3445 863.3574 875.5127 899.3142 909.3076 922.8701 954.1610 973.5169 989.3937 993.2757 998.9798 1006.1293 1018.8875 1030.0247 1037.3858 1039.5611 1072.8722 1076.3733 1088.9912 1091.1243 1105.5483 1140.1398 1148.3463 1166.5720 1171.2450 1174.9182 1204.7979 1218.9985 1225.6598 1236.7574 1261.1265 1267.3061 1297.1290 1302.2003 1304.2511 1326.6326 1328.9700 1341.0050 1373.8465 1383.6158 1390.3700 1399.9990 1418.4250 1422.0842 1442.3439 1445.2596 1451.8214 1461.4736 1467.8422 1470.9074 1476.5647 1480.2618 1482.8531 1487.4780 1493.4024 1509.8241 1578.2097 1579.1922 1608.9701 1623.5443 2844.4148 2858.3188 2880.3540 2997.5508 3005.4178 3008.3911 3019.0100 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