Gaussian 09 GINC-KIMIK2066 CBGUSER 000036836 EM64L-G09RevD.01 4-May-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 292.20419999999984 0 1 AuxInfo=1/0/N:17,18,14,15,23,21,22,19,20,13,7,8,11,16,10,9,12,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43O1O1O1NNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4;s3s4s5;s11;s7;s8;s13;s14;s15;s16;s16;s19;s20;s21s22;s7;s7;s8;s8;s11;s11;s5;s13;s13;s14;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6493.inp" -scrdir="/scratch/" chk=000036836.chk nprocshared=4 mem=3GB #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 000036836 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 16 16 16 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 15.9949146 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 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 9 10 12 9 11 12 10 12 30 7 8 9 10 14 24 25 15 26 27 13 28 29 16 31 32 17 33 18 34 19 20 35 36 37 38 21 39 22 40 23 41 23 42 43 1.2323 1.2301 1.2338 1.4041 1.4581 1.4084 1.3851 1.3932 1.0163 1.5369 1.5394 1.5277 1.5198 1.4924 1.0983 1.0969 1.4933 1.0982 1.098 1.5268 1.0971 1.0972 1.5091 1.0983 1.098 1.3378 1.0863 1.3376 1.0865 1.3862 1.3863 1.0846 1.0843 1.0846 1.0843 1.3948 1.0863 1.3948 1.0863 1.3948 1.0861 1.395 1.086 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 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 9 9 11 10 10 12 7 7 7 8 8 9 6 6 6 14 14 24 6 6 6 15 15 26 1 1 4 2 2 5 4 4 4 13 13 28 3 3 4 11 11 11 16 16 31 7 7 17 8 8 18 13 13 19 14 14 35 15 15 37 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23 11 12 12 12 30 30 8 9 10 9 10 10 14 24 25 24 25 25 15 26 27 26 27 27 4 6 6 5 6 6 13 28 29 28 29 29 4 5 5 16 31 32 31 32 32 17 33 33 18 34 34 19 20 20 35 36 36 37 38 38 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 117.6368 124.8113 117.1434 127.6084 116.2615 116.0175 109.0389 109.8218 109.4184 107.3313 107.429 113.6705 110.7637 110.5355 111.8904 110.5744 106.8688 106.0566 110.8607 110.2511 110.8139 111.1754 107.8232 105.7781 123.8921 121.6423 114.3949 122.4987 123.2088 114.1876 112.562 108.953 108.7741 109.986 109.84 106.5352 124.0528 120.7579 115.1306 112.9549 109.9878 110.2096 109.2674 109.2889 104.8092 123.6765 118.891 117.3965 123.7236 118.8341 117.2481 119.3772 119.3758 121.2469 120.4198 121.6325 117.9477 120.4476 121.5712 117.9809 119.3857 121.1388 119.4755 119.3693 121.1462 119.4843 119.9938 120.0113 119.9949 120.0011 120.0057 119.9932 120.0032 119.9991 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 9 12 12 12 9 9 11 11 12 12 30 30 10 10 30 30 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 24 24 25 25 6 6 26 26 27 27 4 4 4 28 28 28 29 29 29 11 11 31 31 32 32 7 7 33 33 8 8 34 34 13 13 20 20 13 13 19 19 16 16 39 39 16 16 40 40 19 19 41 41 20 20 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 1 6 1 6 13 28 29 13 28 29 3 5 3 5 2 6 2 6 3 4 3 4 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 1 4 1 4 1 4 2 5 2 5 2 5 17 33 17 33 17 33 18 34 18 34 18 34 16 31 32 16 31 32 16 31 32 19 20 19 20 19 20 35 36 35 36 37 38 37 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 -10.1255 166.8531 162.3084 -20.7129 90.6954 -31.5817 -147.3391 -82.3268 155.3961 39.6387 -177.2491 -0.0249 -4.7813 172.4429 -170.8301 12.7861 5.1293 -171.2545 -178.2307 4.4455 5.8014 -171.5224 -179.7426 57.3448 -60.6126 -62.3961 174.6913 56.7338 63.0239 -59.8887 -177.8461 64.5402 -59.0074 -175.7712 -54.3721 -177.9197 65.3165 -176.9726 59.4798 -57.284 -23.8085 159.1373 94.5985 -82.4557 -146.7561 36.1898 28.1156 -155.5297 -90.1265 86.2282 151.2841 -32.3612 -120.912 61.3274 1.978 -175.7825 116.9728 -60.7878 -121.0707 64.1386 1.9444 -172.8463 117.4659 -57.3247 -178.8695 -56.4999 58.57 -57.1772 65.1924 -179.7377 59.7705 -177.8599 -62.79 -89.9747 90.0002 147.2535 -32.7716 33.0984 -146.9267 -178.9363 1.1346 -1.1446 178.9262 -177.4787 2.7014 -2.6116 177.5685 179.9873 0.12 0.0129 -179.8544 -179.9813 -0.1236 -0.0069 179.8508 -0.0115 -179.9634 179.858 -0.0938 -0.0006 179.9609 -179.8606 0.1008 0.0043 -179.9746 179.9562 -0.0227 0.0018 179.9807 -179.9597 0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 13630 LenP2D= 42915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.01D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00302 0.00411 0.00424 0.00632 0.00776 0.00842 0.00899 0.01267 0.01508 0.01602 0.01661 0.01708 0.01726 0.01833 0.02153 0.02156 0.02157 0.02158 0.02180 0.02205 0.02219 0.02234 0.02408 0.02871 0.02911 0.02925 0.02966 0.02985 0.03494 0.04037 0.04181 0.04370 0.04398 0.04500 0.05135 0.05486 0.05535 0.05609 0.06380 0.07976 0.08792 0.09101 0.09317 0.09574 0.12573 0.12764 0.12969 0.12995 0.14409 0.15404 0.15798 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16026 0.16100 0.16662 0.19130 0.21473 0.21999 0.22000 0.22017 0.22038 0.22112 0.22857 0.23301 0.23335 0.24273 0.24600 0.24913 0.24962 0.25009 0.25194 0.26250 0.28495 0.29649 0.30183 0.31459 0.31710 0.33126 0.33788 0.33879 0.33893 0.33923 0.33952 0.33985 0.34033 0.34117 0.34308 0.35207 0.35244 0.35269 0.35270 0.35277 0.35314 0.35418 0.35451 0.35476 0.35493 0.35557 0.37016 0.42353 0.42452 0.42900 0.43319 0.44960 0.45517 0.46455 0.46488 0.47023 0.47779 0.48247 0.57736 0.58862 0.85593 0.89392 0.90776 RFO step: Lambda=-4.95010927D-07. 1 2 3 0.00191382 0.00000222 0.00000000 0.00000165 0.00000119 0.00000119 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 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 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 2.38436 2.37689 2.37683 2.67694 2.81741 2.67156 2.64964 2.65963 1.93812 2.95547 3.01422 2.90597 2.89997 2.86419 2.08612 2.08769 2.85995 2.08918 2.09812 2.93370 2.08156 2.08205 2.87537 2.08865 2.08876 2.56363 2.08013 2.56357 2.07520 2.68095 2.68118 2.07129 2.07286 2.07056 2.07392 2.67073 2.07360 2.67041 2.07362 2.67267 2.07100 2.67287 2.07106 2.07080 2.06675 2.17120 2.04045 2.23207 2.04303 2.00791 1.91913 1.92068 1.90232 1.88222 1.83453 2.00230 1.97701 1.87130 1.86982 1.92907 1.92038 1.89330 2.00278 1.85873 1.88555 1.92238 1.91617 1.87315 2.09396 2.12001 2.06780 2.10175 2.14545 2.03469 1.95762 1.87126 1.87722 1.91933 1.92143 1.91578 2.14627 2.11705 2.01974 1.92969 1.89344 1.89484 1.92740 1.92781 1.88963 2.17567 2.02190 2.08550 2.15738 2.03716 2.08841 2.10674 2.10419 2.07158 2.12139 2.11960 2.04220 2.11838 2.12641 2.03839 2.10722 2.08326 2.09269 2.10721 2.08341 2.09255 2.09630 2.09257 2.09430 2.09636 2.09288 2.09394 2.08770 2.09775 2.09773 -0.04919 3.03604 2.98394 -0.21401 1.54980 -0.55883 -2.61819 -1.49147 2.68310 0.62373 -3.08638 0.03809 -0.05176 3.07271 -3.11072 0.08397 0.00934 -3.07915 -3.12791 0.03049 0.03484 -3.08994 -3.08505 1.06528 -0.96418 -1.01414 3.13620 1.10674 1.19574 -0.93711 -2.96657 0.96836 -1.16344 3.11216 -1.12605 3.02533 1.01775 3.01348 0.88168 -1.12590 -0.73932 2.45951 1.35411 -1.73024 -2.89183 0.30700 0.79080 -2.40535 -1.26575 1.82130 2.95310 -0.24305 -1.92369 1.23426 0.17664 -2.94860 2.26725 -0.85799 -2.19213 0.97254 -0.09521 3.06946 1.96381 -1.15470 -3.12229 -1.00633 1.04353 -1.04166 1.07430 3.12416 1.07133 -3.09590 -1.04603 -1.55401 1.54763 2.63346 -0.54808 0.54372 -2.63783 -3.12931 0.01377 -0.00462 3.13845 -3.10298 0.03470 0.01489 -3.13062 3.10541 -0.04274 0.00304 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0.00003 0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 0.00000 0.00016 0.00027 0.00021 -0.00011 0.00023 -0.00015 -0.00004 0.00016 -0.00097 0.00013 0.00021 -0.00017 0.00009 0.00004 0.00024 0.00006 -0.00009 0.00028 -0.00003 -0.00009 -0.00009 -0.00013 -0.00007 -0.00007 -0.00009 -0.00013 0.00002 0.00008 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00012 0.00005 -0.00011 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00013 -0.00013 0.00014 -0.00001 -0.00007 0.00008 0.00006 -0.00003 -0.00004 0.00024 0.00015 -0.00034 0.00064 -0.00060 -0.00004 -0.00021 0.00011 0.00007 0.00005 0.00012 0.00026 -0.00027 -0.00004 -0.00013 -0.00015 0.00000 0.00009 -0.00022 0.00018 0.00017 -0.00021 -0.00008 -0.00017 0.00006 0.00006 0.00035 0.00001 -0.00002 0.00004 -0.00040 -0.00014 -0.00010 0.00019 -0.00001 0.00047 -0.00029 0.00000 0.00028 0.00015 -0.00025 0.00010 -0.00004 0.00022 -0.00019 0.00005 0.00011 -0.00016 0.00011 0.00001 -0.00013 0.00010 -0.00016 0.00006 0.00010 -0.00021 0.00011 0.00002 -0.00007 0.00005 0.00003 -0.00007 0.00004 -0.00007 0.00004 0.00002 0.00058 -0.00059 -0.00074 -0.00192 -0.00162 -0.00151 -0.00179 -0.00038 -0.00027 -0.00055 -0.00109 0.00167 -0.00242 0.00034 0.00225 -0.00047 0.00245 -0.00027 0.00229 -0.00042 0.00209 -0.00062 -0.00006 0.00022 0.00046 0.00025 0.00053 0.00077 -0.00024 0.00004 0.00028 -0.00224 -0.00203 -0.00206 -0.00238 -0.00217 -0.00220 -0.00219 -0.00197 -0.00201 -0.00073 0.00047 -0.00053 0.00067 -0.00039 0.00081 -0.00217 0.00061 -0.00229 0.00049 -0.00250 0.00029 -0.00187 -0.00147 -0.00234 -0.00194 -0.00232 -0.00192 0.00022 0.00020 0.00021 0.00019 -0.00013 -0.00015 -0.00095 -0.00105 -0.00062 -0.00115 -0.00125 -0.00083 -0.00064 -0.00073 -0.00031 0.00126 0.00096 0.00157 0.00127 0.00087 0.00057 0.00064 0.00033 0.00022 -0.00009 0.00006 0.00020 0.00008 0.00022 -0.00036 -0.00044 -0.00008 -0.00015 0.00037 0.00047 0.00008 0.00018 0.00001 0.00004 0.00009 0.00011 -0.00001 -0.00003 -0.00011 -0.00014 0.00006 0.00004 0.00003 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 2.38433 2.37688 2.37699 2.67721 2.81762 2.67145 2.64987 2.65947 1.93808 2.95563 3.01326 2.90611 2.90018 2.86402 2.08621 2.08773 2.86019 2.08924 2.09804 2.93398 2.08152 2.08196 2.87528 2.08852 2.08869 2.56356 2.08005 2.56345 2.07522 2.68103 2.68123 2.07129 2.07287 2.07055 2.07393 2.67061 2.07364 2.67030 2.07365 2.67267 2.07099 2.67285 2.07105 2.07078 2.06662 2.17107 2.04059 2.23206 2.04296 2.00799 1.91919 1.92065 1.90227 1.88246 1.83468 2.00196 1.97765 1.87070 1.86978 1.92886 1.92049 1.89337 2.00283 1.85885 1.88581 1.92212 1.91613 1.87303 2.09381 2.12001 2.06789 2.10153 2.14563 2.03486 1.95741 1.87117 1.87705 1.91938 1.92150 1.91612 2.14628 2.11703 2.01978 1.92930 1.89330 1.89474 1.92759 1.92780 1.89010 2.17539 2.02190 2.08578 2.15754 2.03691 2.08851 2.10670 2.10441 2.07139 2.12143 2.11971 2.04204 2.11849 2.12642 2.03826 2.10732 2.08309 2.09275 2.10731 2.08320 2.09265 2.09633 2.09250 2.09435 2.09639 2.09281 2.09398 2.08763 2.09779 2.09776 -0.04861 3.03545 2.98320 -0.21593 1.54817 -0.56034 -2.61998 -1.49185 2.68282 0.62318 -3.08747 0.03976 -0.05417 3.07306 -3.10847 0.08350 0.01179 -3.07942 -3.12563 0.03007 0.03694 -3.09056 -3.08511 1.06550 -0.96372 -1.01389 3.13672 1.10750 1.19550 -0.93707 -2.96629 0.96612 -1.16547 3.11010 -1.12843 3.02316 1.01555 3.01130 0.87971 -1.12791 -0.74005 2.45998 1.35358 -1.72957 -2.89222 0.30781 0.78863 -2.40473 -1.26804 1.82179 2.95060 -0.24276 -1.92555 1.23279 0.17429 -2.95055 2.26493 -0.85991 -2.19192 0.97274 -0.09500 3.06966 1.96369 -1.15484 -3.12323 -1.00738 1.04291 -1.04281 1.07305 3.12333 1.07070 -3.09663 -1.04634 -1.55275 1.54859 2.63503 -0.54681 0.54458 -2.63726 -3.12867 0.01410 -0.00440 3.13837 -3.10292 0.03490 0.01497 -3.13040 3.10505 -0.04318 0.00296 3.13791 -3.10529 0.04333 -0.00314 -3.13771 -0.00180 3.13591 -3.13672 0.00099 0.00217 -3.13564 3.13670 -0.00111 0.00076 3.13787 -3.13694 0.00017 -0.00094 -3.13805 3.13687 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000025 0.008417 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266829e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 9 10 12 9 11 12 10 12 30 7 8 9 10 14 24 25 15 26 27 13 28 29 16 31 32 17 33 18 34 19 20 35 36 37 38 21 39 22 40 23 41 23 42 43 1.2617 1.2578 1.2578 1.4166 1.4909 1.4137 1.4021 1.4074 1.0256 1.564 1.5951 1.5378 1.5346 1.5157 1.1039 1.1048 1.5134 1.1055 1.1103 1.5524 1.1015 1.1018 1.5216 1.1053 1.1053 1.3566 1.1008 1.3566 1.0981 1.4187 1.4188 1.0961 1.0969 1.0957 1.0975 1.4133 1.0973 1.4131 1.0973 1.4143 1.0959 1.4144 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 9 9 11 10 10 12 7 7 7 8 8 9 6 6 6 14 14 24 6 6 6 15 15 26 1 1 4 2 2 5 4 4 4 13 13 28 3 3 4 11 11 11 16 16 31 7 7 17 8 8 18 13 13 19 14 14 35 15 15 37 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23 11 12 12 12 30 30 8 9 10 9 10 10 14 24 25 24 25 25 15 26 27 26 27 27 4 6 6 5 6 6 13 28 29 28 29 29 4 5 5 16 31 32 31 32 32 17 33 33 18 34 34 19 20 20 35 36 36 37 38 38 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 118.4161 124.4006 116.909 127.8881 117.057 115.0446 109.9582 110.0468 108.9947 107.8434 105.1109 114.7235 113.2743 107.2176 107.1327 110.5276 110.0296 108.4782 114.7507 106.4973 108.0343 110.1444 109.7887 107.3238 119.975 121.4677 118.476 120.4214 122.9253 116.579 112.1634 107.215 107.557 109.9692 110.0899 109.7658 122.9721 121.298 115.7224 110.5633 108.4859 108.5664 110.4319 110.4555 108.2678 124.6568 115.8462 119.4906 123.609 116.7207 119.6572 120.7072 120.5614 118.6928 121.5466 121.444 117.0094 121.3742 121.8343 116.7912 120.7346 119.3618 119.9026 120.7341 119.3706 119.8942 120.1094 119.8954 119.9948 120.1124 119.9133 119.9739 119.6164 120.192 120.1911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 11 12 12 9 9 9 12 12 12 9 9 11 11 12 12 30 30 10 10 30 30 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 24 24 25 25 6 6 26 26 27 27 4 4 4 28 28 28 29 29 29 11 11 31 31 32 32 7 7 33 33 8 8 34 34 13 13 20 20 13 13 19 19 16 16 39 39 16 16 40 40 19 19 41 41 20 20 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 1 6 1 6 13 28 29 13 28 29 3 5 3 5 2 6 2 6 3 4 3 4 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 1 4 1 4 1 4 2 5 2 5 2 5 17 33 17 33 17 33 18 34 18 34 18 34 16 31 32 16 31 32 16 31 32 19 20 19 20 19 20 35 36 35 36 37 38 37 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 -2.8185 173.9523 170.9672 -12.262 88.7968 -32.0183 -150.0115 -85.4547 153.7301 35.7369 -176.8366 2.1824 -2.9654 176.0535 -178.2313 4.8111 0.5351 -176.4225 -179.2163 1.747 1.9963 -177.0404 -176.7606 61.0362 -55.2432 -58.1059 179.6909 63.4115 68.5108 -53.6924 -169.9718 55.4831 -66.6604 178.3138 -64.518 173.3386 58.3127 172.66 50.5165 -64.5093 -42.3601 140.9194 77.585 -99.1354 -165.6895 17.59 45.3095 -137.8161 -72.5218 104.3526 169.2001 -13.9255 -110.2192 70.7177 10.1207 -168.9425 129.9041 -49.1591 -125.6 55.7227 -5.4554 175.8673 112.5181 -66.1592 -178.8938 -57.6585 59.7901 -59.6827 61.5526 179.0012 61.3829 -177.3817 -59.9332 -89.0385 88.6725 150.8863 -31.4027 31.1526 -151.1364 -179.2963 0.7887 -0.2649 179.8201 -177.7875 1.9882 0.853 -179.3713 177.927 -2.4489 0.174 179.798 -177.9409 2.4555 -0.1845 -179.788 -0.1036 179.6721 -179.7256 0.0501 0.1247 -179.6572 179.7261 -0.0558 0.0401 179.7843 -179.7354 0.0088 -0.0505 -179.7947 179.7313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 292.20419999999984 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2.188933 5.282618 4.724673 2.771117 6.461506 6.028090 3.777234 3.140574 4.792730 4.307963 5.015469 6.031549 5.014451 5.624507 4.262295 0.000000 3.760462 6.042921 2.430841 2.104218 3.948839 4.587480 5.825440 5.157495 3.340608 4.822486 1.101773 2.570924 2.190673 5.965905 5.754976 2.786771 6.930828 7.098017 3.161809 3.793450 4.332771 4.813842 5.040221 6.688846 6.094602 6.085423 4.606293 1.802239 0.000000 5.102119 2.511411 2.499460 3.298037 1.025611 3.427735 4.507851 4.211592 3.850335 2.079929 4.531925 2.062715 5.171178 4.690278 5.661642 6.555978 4.924814 6.719275 6.981959 7.665333 8.361200 8.940560 9.251426 4.673914 5.452917 4.313831 3.964280 5.342122 4.571056 0.000000 2.907915 6.162173 4.088758 2.744923 4.645853 4.435335 4.875494 5.614739 3.083736 5.019488 2.172512 3.677859 1.105266 4.353130 5.953732 2.170482 5.268534 7.216282 3.419779 2.704823 4.601824 4.097484 4.875232 5.925450 5.025420 6.528992 5.679486 2.516132 3.088860 5.424143 0.000000 4.106407 6.125693 2.901820 2.762912 4.175968 4.939595 5.692834 6.123110 3.756844 5.012848 2.173607 3.027650 1.105325 5.179010 6.807303 2.170825 5.856136 8.138180 2.706915 3.419709 4.099935 4.602411 4.876907 6.611159 6.114794 6.945094 5.953536 3.088673 2.508690 4.694092 1.791437 0.000000 2.844174 4.360701 5.443669 3.739660 4.307031 2.989312 2.227911 4.408071 2.859130 3.712084 4.524048 4.410269 4.348172 1.100759 4.748166 5.643659 2.126576 5.654637 6.854141 5.944691 8.079839 7.322719 8.287070 3.120497 2.519802 4.917264 5.109410 4.709335 5.529080 5.103027 3.479567 4.542336 0.000000 2.490071 5.130033 6.061943 3.937765 5.047416 2.935228 3.415776 2.234044 2.841372 4.342938 4.575403 4.968131 5.652894 4.610376 1.098149 6.587116 5.878582 2.126152 7.733377 6.611660 8.735684 7.758502 8.750171 3.997003 2.812043 3.126093 2.627592 3.981090 5.250747 6.006736 5.349305 6.354039 4.628997 0.000000 5.224098 4.543378 6.480583 5.498135 5.076616 4.500720 3.542737 5.946163 4.893849 4.476908 6.444982 5.608960 6.076171 2.144230 6.584752 7.414372 1.096079 7.297769 8.422509 7.914864 9.702239 9.264034 10.082872 3.772664 4.209411 6.062893 6.686808 6.889770 7.300070 5.483534 5.319995 5.863137 2.472078 6.753498 0.000000 5.327629 3.258052 6.518331 5.545732 4.586690 3.831187 2.808036 4.999209 4.784857 3.620183 6.790717 5.506260 6.839309 2.143870 5.761862 8.297947 1.096910 6.284428 9.302767 8.860367 10.646996 10.261881 11.083354 2.494485 3.652684 4.809460 5.820639 7.188939 7.565812 4.927889 6.213948 6.669336 3.113127 6.220283 1.869925 0.000000 4.777817 6.222096 8.279941 6.283223 6.885865 4.627431 4.582054 3.530454 5.095292 5.871323 7.039523 7.137061 8.083705 5.947043 2.142099 9.019196 7.011581 1.095695 10.192710 8.931181 11.159863 10.018848 11.083937 4.657956 3.809057 3.742160 4.125799 6.438459 7.682747 7.734447 7.682935 8.755906 6.222806 2.470518 7.983317 7.084644 0.000000 5.134210 4.941111 7.804426 6.126598 6.055549 4.033794 4.034460 2.792763 5.008286 4.905391 7.199857 6.642723 8.288336 5.524803 2.148339 9.438796 6.362878 1.097473 10.529852 9.615967 11.645753 10.825041 11.783860 3.723356 3.652513 2.448647 3.486688 6.859296 7.766586 6.749777 7.948737 8.753326 6.100028 3.115139 7.428704 6.176248 1.867892 0.000000 6.012780 8.242705 4.027333 4.585295 6.048595 7.069665 8.021938 7.976348 5.782004 7.107192 3.446092 4.717071 2.756695 7.646083 8.580039 2.177932 8.352005 9.931467 1.097301 3.435518 2.178920 3.919593 3.443435 8.943661 8.356037 8.861360 7.544774 4.114320 3.033250 6.399316 3.744165 2.498636 6.978934 8.000407 8.333541 9.140992 10.470259 10.620551 0.000000 3.963677 8.301164 6.021851 4.551416 6.821960 6.198502 6.582120 7.001828 4.711037 7.111161 3.437218 5.722063 2.753929 6.270776 6.861523 2.178145 7.338874 8.010475 3.435566 1.097310 3.919635 2.178685 3.443380 7.684081 6.349555 8.048885 7.004087 3.015751 4.125091 7.665361 2.496082 3.743202 5.291685 5.948675 7.395700 8.322632 8.167997 8.947105 4.341983 0.000000 7.797196 10.651252 6.425161 6.766250 8.469892 9.253141 10.162808 10.026015 7.839260 9.473157 5.401212 7.096152 4.732204 9.802546 10.400001 3.451624 10.587862 11.712361 2.177706 3.918247 1.095925 3.439328 2.179698 11.151463 10.330095 10.994328 9.554933 5.687722 4.975625 8.858807 5.552239 4.801676 9.008826 9.657246 10.515642 11.450358 12.092417 12.516434 2.506553 5.015544 0.000000 6.350807 10.696654 7.832507 6.743388 9.039042 8.605279 9.068289 9.268825 7.085578 9.476196 5.395636 7.801200 4.730596 8.770944 9.033144 3.451756 9.807564 10.133078 3.918248 2.177773 3.439201 1.095958 2.179595 10.168077 8.784869 10.350062 9.133703 4.950783 5.708078 9.813502 4.799010 5.552699 7.773865 8.038316 9.788267 10.807565 10.162375 11.130314 5.015536 2.506563 4.346587 0.000000 7.936773 11.699280 7.997949 7.623590 9.718581 9.889552 10.600981 10.574244 8.364322 10.466486 6.154561 8.353872 5.464706 10.270242 10.596567 3.943648 11.202319 11.804656 3.443862 3.443806 2.181728 2.181814 1.095822 11.671815 10.513471 11.633727 10.231758 6.018215 6.044021 10.311079 5.951316 5.953179 9.335897 9.679069 11.132387 12.162439 11.966142 12.742521 4.349273 4.349146 2.513281 2.513043 0.000000 0.4474211 0.1295630 0.1210052 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= 258 258 260 260 260 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 15931 NPrTT= 81546 LenC2= 13556 LenP2D= 42495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.13D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1031.16939988622 -1030.78844623841 0.380953647811 -1031.56626432541 -0.777818086995 -1031.72745130675 -0.161186981344 -1031.73729455757 -0.009843250820 -1031.73991161932 -0.002617061747 -1031.74006410508 -0.000152485759 -1031.74008389611 -0.000019791035 -1031.74008832829 -0.000004432175 -1031.74002379790 0.000064530388 -1031.74002957149 -0.000005773588 -1031.74002601674 0.000003554746 -1031.74003070829 -0.000004691547 -1031.74003083781 -0.000000129522 -1031.74003083946 -0.000000001645 -1031.74003083968 -0.000000000219 -1031.74003083970 -0.000000000020 -1031.74003083971 -0.000000000011 -1031.74003084 18 1.028092855240e+03 -6.211450054323e+03 2.248174485441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. 2.32897379e-01 3.51181954e-01 -6.04132459e-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 8 8 8 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 0.020417378 0.027553944 0.009303378 -0.031450109 -0.017905489 0.007794035 0.025079396 -0.019081253 -0.012835485 0.003645378 0.003752632 -0.002940084 -0.003588293 -0.008287295 -0.000161277 -0.005383086 0.003993100 0.011995622 -0.000238294 0.004592016 0.006910905 0.002370855 0.001403566 -0.015796452 -0.022568032 -0.029573841 -0.005313232 0.017082307 0.020270719 -0.005187141 0.014357933 0.003482724 -0.008341463 -0.016351584 0.014779067 0.008320900 0.000990525 -0.005036564 0.013498709 -0.000598977 0.000813405 0.004345154 0.000765889 0.000094605 -0.008941363 -0.032313335 -0.009330158 0.003147144 -0.006021622 -0.004146380 0.010578793 -0.006739258 0.009998644 -0.002345448 0.010418338 -0.010459047 -0.007919385 0.004214468 0.015591667 0.004292414 0.008411708 -0.008249423 -0.005849718 0.003678998 0.011992779 0.003679817 0.012871430 0.003824771 -0.001292759 -0.002477972 -0.004770579 -0.001415104 0.004925710 0.004241211 -0.008253596 -0.004725588 0.000767257 0.003080917 0.004712958 -0.006592673 -0.003887358 -0.002444725 0.004489962 0.001980275 0.000559197 -0.004463025 -0.002738474 0.000898712 -0.008244206 -0.001423996 -0.004175840 0.005659355 0.001998252 -0.001383181 -0.006366520 -0.003752074 0.009228762 0.003328741 -0.001932254 0.008611094 -0.001015712 0.003078699 0.000035975 -0.002554301 0.008189473 -0.007533539 -0.002781986 -0.000887995 -0.000400840 0.007726379 -0.001916356 -0.008722651 0.000093836 -0.000163543 -0.003956650 -0.005804752 -0.001026468 -0.005903414 0.002506066 0.002953100 0.004771972 -0.004133802 -0.002585740 0.002374360 0.006048841 0.002236251 0.006553650 0.001791719 -0.000477074 0.032313335 0.009424063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.76091528102 -1031.76094799230 -0.000032711283 -1031.76094735774 0.000000634559 -1031.76094818889 -0.000000831147 -1031.76094827814 -0.000000089249 -1031.76094828751 -0.000000009374 -1031.76094828948 -0.000000001970 -1031.76094828959 -0.000000000107 -1031.76094828956 0.000000000025 -1031.76094829 9 1.026668296334e+03 -6.144678596141e+03 2.215693028858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. (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 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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 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 42 H 1S 2S 43 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S 1.13252 0.85912 0.97274 0.87275 1.29197 1.06826 1.01573 0.39688 0.25007 0.36234 1.13253 0.85913 0.97606 0.86043 1.06542 1.29008 1.01733 0.23861 0.41091 0.36252 1.13253 0.85915 0.97585 0.85708 1.18713 1.15093 1.03832 0.34372 0.31195 0.37427 1.15925 0.83091 0.82632 0.72878 0.98339 0.96599 1.12809 0.12055 0.02666 0.41633 1.15918 0.83103 0.83172 0.72618 0.97275 1.00756 1.14595 0.04471 0.20319 0.45299 1.17435 0.81380 0.72338 0.59633 0.85371 0.86051 0.87694 -0.00887 0.01305 0.03032 1.17426 0.81413 0.72395 0.71154 0.91404 0.92384 0.83965 0.16947 0.19477 0.05971 1.17431 0.81406 0.72573 0.69779 0.92876 0.88546 0.84280 0.22732 0.10183 0.12907 1.17455 0.81386 0.78679 0.31332 0.90741 0.83390 0.73148 0.05884 0.03702 0.15488 1.17456 0.81389 0.79143 0.25891 0.84236 0.90632 0.72353 0.04285 0.15053 0.15141 1.17435 0.81416 0.73784 0.65171 0.72541 0.98259 0.91958 0.03669 0.20489 0.13067 1.17445 0.81439 0.79489 0.13836 0.85708 0.86324 0.78449 0.09329 0.14365 0.15038 1.17425 0.81413 0.72235 0.69999 0.87066 0.94329 0.86793 0.08847 0.25419 0.13016 1.17448 0.81412 0.75931 0.45819 0.90405 0.80060 0.86969 0.08672 0.14486 0.02709 1.17447 0.81410 0.76167 0.45061 0.94627 0.88175 0.74764 0.04583 -0.02112 0.22452 1.17441 0.81398 0.75535 0.40111 0.89335 0.90971 0.77247 -0.16015 -0.22858 0.17413 1.17447 0.81425 0.75550 0.60631 0.90673 0.79709 0.90001 0.21222 0.22322 0.19478 1.17446 0.81425 0.75564 0.60370 0.92321 0.93482 0.74679 0.15508 0.20979 0.27352 1.17440 0.81405 0.75184 0.55714 0.91347 0.92644 0.77094 0.04939 0.20447 0.24177 1.17440 0.81404 0.75166 0.55794 0.92260 0.91421 0.77407 0.11767 0.12859 0.25037 1.17442 0.81415 0.75584 0.52122 0.92011 0.91819 0.76417 0.06455 0.05441 0.23972 1.17442 0.81415 0.75584 0.52113 0.91064 0.92865 0.76326 -0.00645 0.13515 0.22977 1.17442 0.81418 0.75520 0.53375 0.93157 0.90380 0.76658 0.13798 -0.00656 0.22972 0.50877 0.25293 0.50693 0.23710 0.50883 0.23316 0.50953 0.26421 0.50964 0.22831 0.50950 0.22543 0.48010 0.15473 0.51203 0.25423 0.51187 0.25201 0.51433 0.25257 0.51234 0.22533 0.51298 0.27031 0.51136 0.25966 0.51236 0.26481 0.51259 0.26697 0.51529 0.24227 0.51535 0.24265 0.51601 0.25840 0.51604 0.25864 0.51584 0.25543 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 O O O 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 -0.222379 -0.213017 -0.230945 -0.186271 -0.375268 0.066474 -0.525367 -0.527124 0.187954 0.144212 -0.377892 0.185767 -0.565418 -0.039100 -0.025750 0.494206 -0.584579 -0.591264 -0.403900 -0.405542 -0.226784 -0.226564 -0.240621 0.238301 0.255970 0.258012 0.226258 0.262054 0.265073 0.365166 0.233736 0.236122 0.233109 0.262331 0.216711 0.228984 0.222831 0.220435 0.242442 0.242002 0.225582 0.225323 0.228729 0.00000 1.70257007e-01 3.22786939e-01 -2.77174737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4328 0.8204 -0.7045 1.1648 -133.7818 -137.6464 -136.5484 -1.3968 2.6250 -2.7668 2.2104 -1.6543 -0.5562 -1.3968 2.6250 -2.7668 118.0210 2.0732 17.8503 11.0989 32.9667 -24.1753 -17.4225 -11.5673 3.5028 13.1752 -8881.2170 -1840.6713 -1378.1044 -17.0256 -246.5032 179.9229 27.9835 -253.5450 63.5696 -1782.0831 -1897.6466 -569.2351 24.1071 -6.0408 86.0611 0 -1031.7609483 7.339E-9 6.368E-5 1.6433954,-1.2298991,-0.4134963,-1.0384781,1.9516145,-2.0570749 C01 [X(C18H20N2O3)] 0.170257 0.3227869 -0.2771747 @ 0.000006460 -0.000016225 -0.000017832 0.000040385 -0.000014862 0.000119973 0.000054557 -0.000059021 -0.000134151 -0.000073278 -0.000130746 -0.000122903 0.000126645 -0.000044982 -0.000020849 -0.000014131 0.000122680 -0.000074206 0.000056745 0.000024412 0.000043932 0.000063020 -0.000123905 0.000110094 -0.000007304 -0.000031826 0.000093663 -0.000114007 0.000024650 -0.000250799 0.000095746 0.000093712 -0.000179216 -0.000085435 0.000110238 0.000337003 0.000027541 -0.000046910 0.000197678 0.000076923 0.000024084 0.000022504 -0.000049019 0.000083740 0.000000355 -0.000063552 0.000036392 -0.000006506 -0.000016211 0.000035462 -0.000023749 0.000044754 -0.000018456 0.000008247 0.000060536 0.000000699 -0.000032224 0.000055571 0.000008762 -0.000014897 -0.000033548 -0.000000423 -0.000000371 -0.000019171 -0.000011285 -0.000003548 0.000018617 0.000018110 0.000001075 -0.000032009 -0.000035831 -0.000027193 -0.000040157 -0.000012133 0.000010104 0.000008871 -0.000002776 -0.000017891 -0.000014854 0.000002588 0.000008646 -0.000016883 -0.000014094 0.000017958 -0.000015912 -0.000005161 0.000040328 -0.000021347 0.000030240 -0.000008449 0.000007768 -0.000001379 -0.000052358 -0.000002178 0.000025928 -0.000026882 -0.000023211 -0.000034281 -0.000023242 -0.000026291 -0.000015714 -0.000000600 -0.000017052 -0.000006628 0.000004549 0.000007597 -0.000012653 0.000013102 -0.000020495 -0.000015916 -0.000005093 -0.000005778 0.000001368 0.000008659 -0.000004981 0.000003732 0.000010113 -0.000007522 -0.000006271 0.000009608 -0.000005947 0.000007540 -0.000001209 -0.000007718 0.000001191 -0.000005282 -0.000013746 0.000005954 -0.000008141 292.20419999999984 AuxInfo=1/0/N:17,18,14,15,23,21,22,19,20,13,7,8,11,16,10,9,12,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43O1O1O1NNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4;s3s4s5;s11;s7;s8;s13;s14;s15;s16;s16;s19;s20;s21s22;s7;s7;s8;s8;s11;s11;s5;s13;s13;s14;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000036836 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:17,18,14,15,23,21,22,19,20,13,7,8,11,16,10,9,12,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43O1O1O1NNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4;s3s4s5;s11;s7;s8;s13;s14;s15;s16;s16;s19;s20;s21s22;s7;s7;s8;s8;s11;s11;s5;s13;s13;s14;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20711.inp" -scrdir="/scratch/" chk=000036836-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 000036836 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 16 16 16 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 15.9949146 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 0 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 (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| 0.000401 0.000082 0.099545 0.026399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.631902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1870.5562780238 270 632 270 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:17,18,14,15,23,21,22,19,20,13,7,8,11,16,10,9,12,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43O1O1O1NNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4;s3s4s5;s11;s7;s8;s13;s14;s15;s16;s16;s19;s20;s21s22;s7;s7;s8;s8;s11;s11;s5;s13;s13;s14;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.839829 0.000000 4.663201 4.631658 0.000000 2.320499 4.141928 2.348627 0.000000 4.081960 2.309551 2.324218 2.388840 0.000000 2.445914 2.456693 4.222751 2.539429 2.499287 0.000000 2.906346 2.922959 5.501644 3.756058 3.693453 1.563966 0.000000 3.157710 3.073718 5.017082 3.428797 3.397928 1.595058 2.587122 0.000000 1.261749 3.761738 3.652974 1.416576 2.827016 1.537776 2.541570 2.532222 0.000000 3.750214 1.257795 3.646275 2.887132 1.402130 1.534596 2.522563 2.485037 2.587221 0.000000 2.765711 5.628851 2.787199 1.490908 3.744988 3.904766 4.975788 4.646824 2.497910 4.376174 0.000000 3.629262 3.639771 1.257767 1.413730 1.407414 2.966461 4.263258 3.852786 2.503643 2.523998 2.475734 0.000000 3.395199 6.316544 3.399702 2.525714 4.477136 4.724466 5.461082 5.782370 3.333220 5.124089 1.552448 3.278391 0.000000 3.301809 3.506668 5.533030 3.980891 3.968464 2.572258 1.515664 3.960316 3.022594 3.106755 5.044874 4.419085 5.090258 0.000000 3.113243 4.451357 6.150813 4.218665 4.779974 2.618394 3.064596 1.513421 3.096764 3.877267 5.136576 4.999032 6.245894 4.470075 0.000000 4.467680 7.809933 4.498609 3.858546 5.903754 6.120309 6.846285 7.034498 4.647955 6.599082 2.526792 4.613088 1.521578 6.482770 7.326101 0.000000 4.627964 3.640479 6.115878 4.975480 4.443557 3.585681 2.544831 4.948252 4.217944 3.623799 6.081153 5.111667 5.977000 1.356615 5.608766 7.390329 0.000000 4.331983 5.163746 7.438613 5.563297 5.910268 3.725244 3.805757 2.530538 4.402985 4.861186 6.486215 6.279156 7.569220 5.261489 1.356586 8.627928 6.279965 0.000000 5.723071 8.590400 4.666792 4.696661 6.491682 7.136428 7.997158 8.010382 5.725902 7.402133 3.366393 5.136428 2.555885 7.629383 8.427739 1.418700 8.441091 9.755866 0.000000 4.610854 8.621915 5.748588 4.678008 6.909177 6.665528 7.220265 7.480559 5.144639 7.404198 3.361188 5.681555 2.554141 6.888141 7.490442 1.418821 7.893939 8.706240 2.441021 0.000000 6.830545 9.972902 5.992740 6.001926 7.871896 8.428011 9.268940 9.218482 6.970876 8.770149 4.592487 6.498704 3.857216 8.912316 9.513925 2.461604 9.753647 10.813109 1.413291 2.822334 0.000000 5.928145 9.999982 6.870046 5.987230 8.220030 8.032417 8.606353 8.761190 6.500990 8.771780 4.588603 6.938202 3.855920 8.285403 8.693077 2.461556 9.283193 9.874848 2.822301 1.413121 2.445011 0.000000 6.921331 10.614059 6.977531 6.555588 8.646403 8.826255 9.542077 9.557860 7.307093 9.384939 5.098732 7.292336 4.368906 9.204860 9.636127 2.847833 10.133437 10.870375 2.450128 2.450109 1.414316 1.414421 0.000000 3.950877 2.569233 6.096567 4.597032 4.021490 2.164889 1.103927 2.785433 3.477259 2.668062 5.919953 4.873724 6.465630 2.165484 3.365998 7.884796 2.682177 3.802262 8.988734 8.307928 10.286916 9.696553 10.607734 0.000000 2.666905 3.922083 6.175576 4.154724 4.565205 2.164359 1.104756 2.735202 2.770545 3.455994 5.177662 4.934174 5.692604 2.159800 2.615873 6.945871 3.303561 3.227706 8.192635 7.108442 9.376951 8.444451 9.491922 1.792264 0.000000 4.158079 2.682572 5.602855 4.304731 3.687181 2.183566 2.831503 1.105548 3.466148 2.579369 5.623955 4.465384 6.712642 4.246874 2.159887 8.026990 5.002289 2.648660 8.969215 8.527674 10.214474 9.828320 10.606428 2.579006 3.127140 0.000000 3.478861 3.444160 4.496463 3.194241 3.214118 2.207591 3.534406 1.110279 2.727965 2.726426 4.313561 3.480856 5.634610 4.764813 2.158915 6.806094 5.743180 3.200419 7.640907 7.345717 8.818908 8.563959 9.237131 3.791781 3.740713 1.784928 0.000000 2.400948 6.104243 3.786835 2.099574 4.466644 4.059476 5.047676 4.559086 2.577116 4.853066 1.101511 3.333269 2.188933 5.282618 4.724674 2.771116 6.461506 6.028091 3.777234 3.140573 4.792730 4.307963 5.015469 6.031549 5.014451 5.624507 4.262295 0.000000 3.760462 6.042922 2.430842 2.104218 3.948839 4.587481 5.825441 5.157495 3.340608 4.822486 1.101774 2.570925 2.190674 5.965906 5.754976 2.786771 6.930828 7.098017 3.161809 3.793449 4.332771 4.813842 5.040221 6.688846 6.094602 6.085423 4.606293 1.802239 0.000000 5.102119 2.511412 2.499460 3.298037 1.025611 3.427736 4.507851 4.211593 3.850336 2.079930 4.531925 2.062715 5.171178 4.690278 5.661642 6.555978 4.924814 6.719276 6.981958 7.665332 8.361200 8.940559 9.251426 4.673914 5.452918 4.313831 3.964280 5.342122 4.571057 0.000000 2.907915 6.162173 4.088758 2.744923 4.645853 4.435335 4.875494 5.614740 3.083735 5.019488 2.172512 3.677859 1.105267 4.353130 5.953732 2.170482 5.268534 7.216282 3.419779 2.704823 4.601825 4.097484 4.875232 5.925450 5.025420 6.528992 5.679485 2.516131 3.088860 5.424143 0.000000 4.106408 6.125692 2.901820 2.762911 4.175967 4.939595 5.692834 6.123110 3.756843 5.012847 2.173607 3.027649 1.105324 5.179010 6.807302 2.170825 5.856136 8.138180 2.706915 3.419709 4.099936 4.602411 4.876907 6.611158 6.114794 6.945094 5.953536 3.088672 2.508690 4.694091 1.791438 0.000000 2.844174 4.360702 5.443669 3.739661 4.307031 2.989313 2.227912 4.408071 2.859130 3.712085 4.524048 4.410269 4.348173 1.100760 4.748166 5.643659 2.126577 5.654638 6.854141 5.944691 8.079840 7.322718 8.287069 3.120497 2.519803 4.917265 5.109410 4.709335 5.529080 5.103028 3.479567 4.542336 0.000000 2.490071 5.130033 6.061943 3.937765 5.047416 2.935227 3.415775 2.234043 2.841372 4.342937 4.575402 4.968131 5.652895 4.610377 1.098149 6.587115 5.878582 2.126152 7.733377 6.611660 8.735685 7.758502 8.750171 3.997003 2.812043 3.126093 2.627592 3.981090 5.250746 6.006736 5.349305 6.354039 4.628997 0.000000 5.224098 4.543379 6.480584 5.498136 5.076617 4.500720 3.542737 5.946163 4.893849 4.476909 6.444983 5.608960 6.076172 2.144230 6.584752 7.414372 1.096079 7.297769 8.422509 7.914864 9.702240 9.264034 10.082872 3.772663 4.209412 6.062893 6.686808 6.889770 7.300071 5.483534 5.319996 5.863137 2.472078 6.753498 0.000000 5.327629 3.258053 6.518331 5.545733 4.586691 3.831187 2.808036 4.999209 4.784858 3.620183 6.790717 5.506261 6.839310 2.143870 5.761862 8.297947 1.096910 6.284428 9.302767 8.860367 10.646997 10.261882 11.083354 2.494484 3.652684 4.809460 5.820639 7.188940 7.565812 4.927890 6.213948 6.669336 3.113127 6.220283 1.869925 0.000000 4.777817 6.222096 8.279942 6.283224 6.885866 4.627431 4.582054 3.530453 5.095293 5.871322 7.039523 7.137061 8.083705 5.947044 2.142099 9.019195 7.011582 1.095695 10.192710 8.931180 11.159863 10.018848 11.083936 4.657956 3.809057 3.742161 4.125800 6.438459 7.682747 7.734448 7.682935 8.755906 6.222806 2.470517 7.983318 7.084645 0.000000 5.134210 4.941110 7.804426 6.126598 6.055549 4.033793 4.034460 2.792762 5.008287 4.905391 7.199857 6.642723 8.288336 5.524803 2.148339 9.438796 6.362878 1.097473 10.529853 9.615967 11.645753 10.825041 11.783860 3.723356 3.652513 2.448647 3.486688 6.859297 7.766586 6.749777 7.948736 8.753326 6.100029 3.115139 7.428704 6.176248 1.867893 0.000000 6.012780 8.242705 4.027332 4.585294 6.048594 7.069665 8.021937 7.976348 5.782003 7.107191 3.446092 4.717071 2.756695 7.646083 8.580039 2.177932 8.352005 9.931468 1.097301 3.435518 2.178921 3.919594 3.443436 8.943660 8.356037 8.861360 7.544773 4.114320 3.033250 6.399316 3.744165 2.498636 6.978934 8.000406 8.333541 9.140992 10.470258 10.620551 0.000000 3.963677 8.301164 6.021851 4.551417 6.821960 6.198502 6.582120 7.001829 4.711037 7.111161 3.437218 5.722063 2.753929 6.270777 6.861523 2.178144 7.338874 8.010475 3.435567 1.097310 3.919635 2.178685 3.443379 7.684081 6.349555 8.048886 7.004087 3.015751 4.125091 7.665361 2.496082 3.743202 5.291685 5.948675 7.395700 8.322632 8.167997 8.947105 4.341983 0.000000 7.797196 10.651252 6.425161 6.766250 8.469892 9.253141 10.162808 10.026015 7.839260 9.473157 5.401212 7.096152 4.732203 9.802546 10.400001 3.451624 10.587862 11.712361 2.177706 3.918247 1.095925 3.439328 2.179698 11.151463 10.330095 10.994328 9.554933 5.687722 4.975625 8.858806 5.552239 4.801676 9.008826 9.657246 10.515643 11.450358 12.092417 12.516434 2.506554 5.015544 0.000000 6.350808 10.696654 7.832507 6.743389 9.039042 8.605279 9.068289 9.268825 7.085578 9.476195 5.395636 7.801200 4.730596 8.770944 9.033145 3.451756 9.807564 10.133079 3.918248 2.177774 3.439201 1.095958 2.179595 10.168077 8.784869 10.350062 9.133703 4.950782 5.708078 9.813502 4.799010 5.552699 7.773865 8.038317 9.788268 10.807566 10.162375 11.130314 5.015536 2.506563 4.346587 0.000000 7.936773 11.699280 7.997949 7.623590 9.718581 9.889552 10.600981 10.574244 8.364321 10.466485 6.154561 8.353872 5.464706 10.270242 10.596567 3.943648 11.202319 11.804656 3.443862 3.443806 2.181728 2.181814 1.095822 11.671815 10.513470 11.633727 10.231758 6.018215 6.044021 10.311079 5.951315 5.953179 9.335896 9.679069 11.132387 12.162439 11.966141 12.742521 4.349273 4.349145 2.513281 2.513042 0.000000 C18H20N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:17,18,14,15,23,21,22,19,20,13,7,8,11,16,10,9,12,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43O1O1O1NNCCCC3C3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s4;s3s4s5;s11;s7;s8;s13;s14;s15;s16;s16;s19;s20;s21s22;s7;s7;s8;s8;s11;s11;s5;s13;s13;s14;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4474211 0.1295630 0.1210052 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= 15931 NPrTT= 81546 LenC2= 13556 LenP2D= 42495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.13D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1031.20565114605 -1030.67851080075 0.527140345298 -1031.45650470949 -0.777993908732 -1031.75477228906 -0.298267579570 -1031.75861830801 -0.003846018959 -1031.76086777892 -0.002249470905 -1031.76100074941 -0.000132970492 -1031.76105822073 -0.000057471319 -1031.76107069871 -0.000012477983 -1031.76095474932 0.000115949395 -1031.76095188540 0.000002863922 -1031.76095592610 -0.000004040699 -1031.76095585552 0.000000070576 -1031.76095597049 -0.000000114976 -1031.76095597830 -0.000000007810 -1031.76095597859 -0.000000000288 -1031.76095597859 -0.000000000001 -1031.76095597860 -0.000000000003 -1031.76095598 18 1.026668379929e+03 -6.144678763183e+03 2.215693149252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213265. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.32D+02 8.73D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.94D+02 2.95D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 6.21D-01 8.53D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.07D-04 1.95D-03. 87 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 8.80D-08 1.88D-05. 12 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 6.17D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.73D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.917 -5.801 215.713 -14.525 6.935 150.358 468.480 -9.304 442.718 -49.055 46.078 250.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4631.800S Thu May 4 20:51:42 2017 -18.77787 -18.77608 -18.77502 -14.08113 -14.07504 -10.07149 -10.04207 -10.04049 -9.96568 -9.94983 -9.93282 -9.91889 -9.91779 -9.91304 -9.91108 -9.91068 -9.90828 -9.90821 -9.90744 -9.90635 -9.90627 -9.90488 -9.89784 -1.01607 -0.98803 -0.98584 -0.90118 -0.87162 -0.78244 -0.77945 -0.72546 -0.72193 -0.69809 -0.67532 -0.67165 -0.64154 -0.62878 -0.61613 -0.61160 -0.57068 -0.54796 -0.53847 -0.52838 -0.52307 -0.50775 -0.48899 -0.46762 -0.45605 -0.44640 -0.43294 -0.42757 -0.42356 -0.41020 -0.40951 -0.40508 -0.40253 -0.39515 -0.38883 -0.38490 -0.37908 -0.37448 -0.37175 -0.36673 -0.35920 -0.35501 -0.34360 -0.33775 -0.32465 -0.31999 -0.31784 -0.31480 -0.30407 -0.30296 -0.29697 -0.26930 -0.26707 -0.26044 -0.25301 -0.24219 -0.23017 -0.22768 -0.22745 -0.22104 -0.10082 -0.06521 -0.04191 -0.03993 -0.03980 -0.02830 -0.00955 0.04658 0.06921 0.07265 0.08903 0.09174 0.09282 0.09966 0.10560 0.10753 0.11052 0.12002 0.12244 0.12566 0.12828 0.13296 0.13546 0.13878 0.14155 0.14749 0.15102 0.15455 0.15793 0.16241 0.16702 0.17015 0.17149 0.17879 0.18488 0.19262 0.20210 0.20993 0.21644 0.22252 0.22617 0.22849 0.24034 0.24577 0.24837 0.25897 0.26333 0.26822 0.27516 0.27679 0.28504 0.28715 0.29484 0.30317 0.30685 0.31478 0.31768 0.32127 0.32820 0.33872 0.34338 0.34743 0.34825 0.35184 0.35540 0.35931 0.36989 0.37064 0.37254 0.38131 0.38982 0.39467 0.39752 0.39876 0.40036 0.40936 0.41587 0.42293 0.42952 0.43237 0.44002 0.45456 0.46038 0.47521 0.48246 0.48939 0.49115 0.49792 0.50675 0.51099 0.51565 0.52609 0.53684 0.53818 0.55461 0.55504 0.56755 0.57271 0.59309 0.59833 0.60920 0.61582 0.62763 0.63051 0.65770 0.66836 0.67217 0.68360 0.71520 0.72448 0.73217 0.73963 0.75840 0.78032 0.78523 0.79288 0.81250 0.82076 0.82458 0.85635 0.86988 0.87282 0.88085 0.88943 0.91260 0.91469 0.92259 0.92496 0.94866 0.95940 0.96471 0.97969 0.99377 1.00708 1.02040 1.03948 1.05246 1.06018 1.08945 1.09213 1.10930 1.12091 1.14313 1.15845 1.16199 1.17805 1.18663 1.19711 1.20824 1.22515 1.24730 1.29640 1.30072 1.32639 1.34005 1.36510 1.39924 1.41742 1.44014 1.48684 1.55620 1.67244 1.73000 1.78148 22.29742 22.34041 22.37077 22.43609 22.46491 22.50038 22.51742 22.55250 22.56755 22.62798 22.63823 22.64046 22.66827 22.67654 22.67971 22.69255 22.69784 22.77462 31.44647 31.49238 41.51884 41.54469 41.57200 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 O O O 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 -0.222339 -0.213027 -0.230947 -0.186422 -0.375252 0.066431 -0.525304 -0.526926 0.187975 0.144114 -0.377951 0.185844 -0.565474 -0.039044 -0.025671 0.494337 -0.584612 -0.591354 -0.404046 -0.405624 -0.226803 -0.226540 -0.240623 0.238310 0.255959 0.257947 0.226204 0.262124 0.265073 0.365169 0.233765 0.236170 0.233112 0.262304 0.216690 0.228979 0.222829 0.220455 0.242494 0.242028 0.225588 0.225331 0.228728 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 O O O N N C C C C C C C C C C C C C C C C C C -0.222339 -0.213027 -0.230947 -0.186422 -0.010083 0.066431 -0.031035 -0.042775 0.187975 0.144114 0.149246 0.185844 -0.095539 0.194067 0.236633 0.494337 -0.138943 -0.148070 -0.161553 -0.163596 -0.001215 -0.001210 -0.011896 0.00000 1.45126189e-01 3.67358152e-01 -2.32684739e-01 2.74917093e+02 -5.80116601e+00 2.15712752e+02 -1.45249429e+01 6.93535611e+00 1.50358467e+02 -8.6700 -3.1460 -0.0008 -0.0007 -0.0006 6.1293 16.3177 22.5485 25.7852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7690 22.2986 25.7525 31.0576 55.9221 58.8400 66.0192 72.4995 81.4565 98.3311 123.0604 147.7929 159.0932 181.4264 195.0718 238.2679 248.5633 300.7820 321.7205 339.7121 356.9762 370.2241 373.7989 394.3448 403.8348 408.7458 438.8275 458.3670 482.4615 505.0674 559.4004 595.0499 617.5654 626.8426 632.2038 663.4676 668.5446 705.1650 711.2794 731.8327 745.7265 762.0674 778.6950 784.8557 821.6491 841.5895 858.3140 879.9413 899.1515 924.1183 937.8825 944.2596 954.2502 956.0154 980.2536 984.9291 990.0307 996.0300 1001.3747 1006.6171 1016.6552 1024.7493 1027.6118 1035.5800 1066.0874 1086.4819 1114.5956 1132.7869 1161.3677 1172.9122 1183.1668 1188.2951 1218.9884 1237.8570 1242.7823 1262.9540 1284.8788 1291.3774 1297.1676 1298.2836 1315.0857 1316.8843 1330.4119 1337.4255 1356.0748 1379.5836 1382.8335 1383.0168 1422.1941 1428.9137 1442.2174 1447.9448 1451.6630 1457.8564 1480.8828 1485.1650 1580.9260 1594.1182 1614.5448 1642.2641 1653.1474 1655.6938 1658.1053 2964.6665 3005.1210 3015.7261 3048.9369 3049.6012 3063.4339 3077.1390 3087.5636 3088.4842 3100.6627 3117.7177 3118.2947 3120.3295 3121.1352 3132.9956 3145.4540 3163.0487 3198.3467 3198.4947 3516.1017 4.0997 5.1632 4.8559 6.8806 3.4769 3.6038 3.4289 2.7265 4.4064 3.4532 5.6841 3.8634 6.2782 2.9195 4.4694 3.7526 3.5794 3.2220 2.3097 4.1737 4.3556 2.8117 2.6836 4.3486 2.8457 5.5593 2.4240 5.8204 3.6829 3.1813 4.3643 3.9835 6.3672 2.3424 2.3129 2.7654 3.5577 2.0816 5.7613 3.0484 3.7492 1.9839 1.7276 1.3035 3.5037 2.3343 1.2459 1.7058 2.5166 1.5716 2.1857 1.8835 1.3366 1.3488 1.3939 2.3798 6.2278 1.3256 1.8346 1.2672 1.3644 2.7353 2.2399 3.0073 2.1043 2.0811 1.7859 2.5250 3.1583 1.0557 2.4773 1.1227 2.5202 1.3965 1.5955 1.4617 1.3373 1.3023 1.4828 1.3881 1.7255 1.3579 1.2872 1.8863 1.8050 1.8958 3.6319 2.9859 1.1511 1.1745 2.1671 1.1296 1.1122 1.1101 1.2736 1.8140 11.0690 6.0630 6.1286 6.2010 7.2020 4.9191 4.6978 1.0635 1.0588 1.0590 1.0970 1.0588 1.1036 1.0897 1.0733 1.0608 1.0923 1.0858 1.0900 1.1052 1.0941 1.0912 1.0959 1.1015 1.1146 1.1147 1.0767 0.0006 0.0015 0.0019 0.0039 0.0064 0.0074 0.0088 0.0084 0.0172 0.0197 0.0507 0.0497 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