Gaussian 09 GINC-KIMIK2125 CBGUSER 000048721 EM64L-G09RevD.01 12-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 244.1613999999999 0 1 AuxInfo=1/0/N:15,16,19,18,10,11,9,7,14,8,12,13,17,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(15,16)(17,18)/CRV:3.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41O1O1O1NNCCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s14;s14;s7;s7;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s5;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12296.inp" -scrdir="/scratch/" chk=000048721.chk nprocshared=8 mem=31GB #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 000048721 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 18 18 18 19 19 12 13 17 12 17 35 13 17 36 7 9 12 13 8 20 21 10 11 22 14 23 24 15 25 26 16 27 28 18 19 29 30 31 32 33 34 37 38 39 40 41 1.2308 1.2307 1.2321 1.3868 1.3897 1.0162 1.3869 1.3897 1.0162 1.5356 1.5392 1.5254 1.5255 1.5452 1.0926 1.0977 1.5451 1.5441 1.0976 1.5028 1.0996 1.0987 1.5219 1.0959 1.0973 1.5223 1.0872 1.093 1.5016 1.3421 1.0932 1.0956 1.0933 1.0948 1.0952 1.094 1.0958 1.0885 1.0961 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 13 13 17 7 7 7 9 9 12 6 6 6 8 8 20 7 7 7 10 10 11 6 6 6 14 14 23 8 8 8 15 15 25 8 8 8 16 16 27 1 1 4 2 2 5 9 9 18 10 10 10 29 29 30 11 11 11 32 32 33 3 3 4 14 14 14 37 37 38 14 14 40 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 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 17 35 35 17 36 36 9 12 13 12 13 13 8 20 21 20 21 21 10 11 22 11 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 4 6 6 5 6 6 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 37 38 39 38 39 39 40 41 41 126.9179 116.5225 116.3395 126.9175 116.5365 116.3292 109.2913 109.5299 109.5183 107.0283 107.0214 114.3081 114.0311 109.5954 110.3491 105.397 108.8712 108.3568 108.7998 113.4832 108.3444 113.4748 105.5193 106.7797 112.1666 110.2014 110.7761 109.3849 109.3197 104.7209 114.0357 109.7147 109.3551 108.9798 108.6801 105.7408 115.1304 110.2223 111.6691 100.386 107.6244 111.2916 122.3091 122.8744 114.717 122.3004 122.883 114.7169 117.2827 121.2719 121.4078 112.2184 109.4073 112.0693 106.8354 108.8169 107.2409 111.1084 110.3147 111.359 108.0784 108.3874 107.4564 122.4246 122.407 115.1217 111.4758 114.9762 109.0136 106.9585 107.2962 106.7581 121.6542 121.2568 117.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 35 35 12 12 35 35 17 17 36 36 13 13 36 36 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 9 9 12 12 6 6 6 20 20 20 21 21 21 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 6 6 23 23 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 19 19 19 9 9 18 18 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 20 21 8 20 21 8 20 21 14 23 24 14 23 24 14 23 24 1 4 1 4 1 4 2 5 2 5 2 5 10 11 22 10 11 22 10 11 22 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 18 19 18 19 18 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 40 41 40 41 -169.2318 14.2978 5.1478 -171.3226 179.7257 2.1553 5.3371 -172.2333 169.289 -14.2452 -5.1317 171.3341 -179.755 -2.1842 -5.3242 172.2466 -178.8361 63.3045 -55.9427 64.2043 -53.6551 -172.9023 -61.8915 -179.7509 61.002 -55.9578 -178.0852 66.4983 62.5728 -59.5546 -174.9711 -174.4708 63.4019 -52.0146 30.9326 -152.6193 -87.4429 89.0052 154.2452 -29.3068 -30.9559 152.6014 87.4094 -89.0333 -154.2747 29.2826 175.3984 -57.2506 61.1526 -64.359 62.992 -178.6048 51.7031 179.0541 -62.5427 64.6063 -172.8395 -57.2884 -62.7495 59.8048 175.3558 -179.3168 -56.7625 58.7885 177.5687 64.9247 -59.3219 -57.5588 -170.2028 65.5506 58.2666 -54.3774 -178.6239 91.6637 -90.5368 -145.7451 32.0544 -31.615 146.1845 -65.6351 175.9663 57.1553 171.4095 53.011 -65.8001 56.6307 -61.7679 179.4211 -52.8278 -172.6699 68.105 65.4754 -54.3667 -173.5918 -178.0648 62.0931 -57.132 -167.9762 -46.036 73.762 14.2275 136.1677 -104.0343 0.244 -178.9272 177.9525 -1.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11664 LenP2D= 37992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.22D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00270 0.00304 0.00328 0.00393 0.00460 0.00528 0.00628 0.00651 0.00739 0.01229 0.01503 0.01819 0.01846 0.01849 0.02028 0.02681 0.02842 0.02929 0.03267 0.03360 0.03408 0.03590 0.03817 0.04230 0.04629 0.04741 0.04761 0.04834 0.05171 0.05354 0.05367 0.05476 0.05524 0.05598 0.05614 0.06437 0.07130 0.07228 0.08617 0.08752 0.08886 0.09113 0.09597 0.12366 0.12482 0.12645 0.13272 0.14318 0.15599 0.15727 0.15922 0.15969 0.15997 0.16000 0.16003 0.16015 0.16029 0.16065 0.16138 0.16166 0.16247 0.17394 0.17708 0.18599 0.22343 0.22768 0.22994 0.23360 0.23521 0.24287 0.24977 0.25109 0.25635 0.25692 0.26442 0.28370 0.28413 0.29067 0.29131 0.29888 0.30231 0.30401 0.30970 0.31947 0.33667 0.33769 0.33883 0.33976 0.34004 0.34047 0.34121 0.34176 0.34184 0.34234 0.34266 0.34347 0.34412 0.34424 0.34502 0.34565 0.34944 0.35216 0.35392 0.35438 0.37377 0.39463 0.43834 0.44700 0.44959 0.44978 0.47123 0.47286 0.57086 0.86329 0.90149 0.90702 RFO step: Lambda=-1.61300340D-07. 1 2 3 0.00206310 0.00000178 0.00000000 0.00000084 0.00000022 0.00000022 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 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 2.37462 2.37725 2.37331 2.66688 2.65388 1.93764 2.66323 2.65931 1.93776 2.94977 3.04554 2.90112 2.90566 2.94236 2.08361 2.09016 2.94720 2.93553 2.09777 2.88011 2.09133 2.09343 2.92271 2.09200 2.09613 2.91911 2.09756 2.09277 2.86828 2.57179 2.08869 2.08910 2.08868 2.09158 2.08902 2.08776 2.08504 2.08927 2.09035 2.07275 2.07092 2.22234 2.03849 2.01930 2.22422 2.04081 2.01801 1.94631 1.93901 1.92697 1.86137 1.78724 1.99680 2.04525 1.86642 1.87404 1.91036 1.87978 1.88220 1.90470 1.97820 1.87740 1.97075 1.85028 1.87550 2.06247 1.88042 1.82759 1.88682 1.92796 1.86962 2.02123 1.89576 1.88810 1.89958 1.90429 1.84710 1.98979 1.90494 1.91987 1.87870 1.91908 1.84537 2.08885 2.15452 2.03761 2.09368 2.14554 2.04104 2.07716 2.08278 2.12226 1.95664 1.92706 1.94977 1.87346 1.87750 1.87569 1.93998 1.93467 1.94996 1.88109 1.87968 1.87544 2.14726 2.14223 1.99356 1.93689 1.92694 1.94713 1.87892 1.89207 1.87953 2.12862 2.12022 2.03434 -2.99854 0.21186 0.05502 -3.01777 3.10842 -0.01563 0.05403 -3.07001 3.09752 -0.12365 -0.02470 3.03731 3.12689 -0.03220 -0.03386 3.09024 -2.82212 1.31051 -0.70577 1.38713 -0.76342 -2.77970 -0.84747 -2.99802 1.26888 -1.33595 2.80424 0.81802 0.78371 -1.35928 2.93768 2.88664 0.74365 -1.24257 0.67652 -2.53672 -1.44778 1.62217 2.87282 -0.34042 -0.71957 2.50418 1.35470 -1.70474 -2.92213 0.30161 3.07273 -0.99793 1.07279 -1.08252 1.13000 -3.08246 0.95938 -3.11129 -1.04056 1.19691 -2.94337 -0.94613 -1.01984 1.12306 3.12030 -3.06885 -0.92595 1.07129 3.13889 1.03778 -0.97950 -0.96704 -3.06815 1.19776 1.06707 -1.03404 -3.05132 1.13950 -2.04911 -3.00392 0.09066 -0.96343 2.13115 -1.04978 -3.13777 1.05913 3.09252 1.00454 -1.08175 1.08470 -1.00328 -3.08957 -0.93133 -3.02305 1.16891 1.18442 -0.90730 -2.99853 -3.09655 1.09491 -0.99631 2.84576 -1.35551 0.73381 -0.24771 1.83420 -2.35967 0.05531 -3.08655 -3.13455 0.00677 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00009 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00009 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00004 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-0.00091 -0.00094 -0.00032 -0.00032 -0.00061 -0.00037 -0.00037 -0.00066 -0.00029 -0.00029 -0.00058 0.00031 0.00041 0.00023 0.00032 0.00019 0.00028 -0.00021 -0.00064 -0.00010 -0.00052 -0.00009 -0.00051 0.00042 0.00034 0.00038 0.00032 0.00024 0.00029 0.00029 0.00021 0.00025 0.00095 0.00101 0.00094 0.00109 0.00115 0.00108 0.00115 0.00121 0.00114 0.00156 0.00128 0.00153 0.00158 0.00129 0.00154 0.00144 0.00115 0.00140 0.00117 0.00164 0.00120 0.00167 0.00124 0.00171 -0.00090 -0.00090 -0.00084 -0.00094 -0.00095 -0.00089 -0.00098 -0.00099 -0.00093 0.00027 0.00021 0.00020 0.00051 0.00046 0.00045 0.00038 0.00033 0.00032 0.00018 0.00055 0.00037 -0.00031 0.00005 -0.00013 -0.00021 -0.00056 0.00027 -0.00008 -0.00002 0.00000 0.00003 0.00011 -0.00007 0.00000 -0.00008 0.00005 0.00001 -0.00006 -0.00014 0.00019 0.00007 0.00008 -0.00004 0.00007 0.00002 -0.00007 0.00002 0.00008 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00032 0.00005 -0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00021 -0.00005 -0.00004 0.00005 0.00003 -0.00009 0.00006 0.00004 -0.00004 0.00000 0.00017 -0.00003 -0.00016 -0.00013 0.00009 0.00009 0.00008 0.00022 -0.00017 -0.00039 0.00024 0.00002 0.00015 -0.00021 0.00020 -0.00006 -0.00010 0.00004 -0.00005 0.00013 0.00023 0.00001 -0.00042 0.00014 0.00004 0.00003 -0.00016 0.00002 0.00005 0.00001 0.00005 0.00012 -0.00013 0.00012 0.00005 -0.00023 0.00006 0.00001 -0.00005 0.00014 -0.00013 0.00005 -0.00015 0.00045 -0.00029 -0.00006 0.00004 -0.00004 0.00002 0.00010 -0.00006 -0.00001 0.00003 -0.00006 0.00001 0.00001 0.00001 0.00003 -0.00007 0.00004 0.00012 -0.00011 -0.00017 0.00029 -0.00009 -0.00003 0.00025 -0.00021 -0.00004 0.00032 0.00002 0.00037 0.00008 0.00000 -0.00027 -0.00005 -0.00032 -0.00008 0.00067 -0.00036 0.00039 -0.00039 -0.00011 -0.00011 0.00016 -0.00177 -0.00149 -0.00154 -0.00169 -0.00141 -0.00146 -0.00166 -0.00138 -0.00143 -0.00040 -0.00048 -0.00080 -0.00042 -0.00051 -0.00083 -0.00033 -0.00042 -0.00074 0.00040 0.00071 0.00029 0.00060 0.00022 0.00053 -0.00014 -0.00093 0.00003 -0.00076 -0.00003 -0.00082 -0.00024 -0.00037 -0.00030 -0.00021 -0.00033 -0.00027 -0.00027 -0.00039 -0.00033 0.00057 0.00066 0.00060 0.00078 0.00087 0.00081 0.00083 0.00091 0.00085 0.00145 0.00116 0.00145 0.00142 0.00114 0.00142 0.00129 0.00101 0.00129 0.00059 0.00087 0.00073 0.00101 0.00067 0.00095 -0.00114 -0.00115 -0.00108 -0.00123 -0.00124 -0.00117 -0.00128 -0.00129 -0.00122 0.00035 0.00032 0.00032 0.00063 0.00060 0.00060 0.00045 0.00042 0.00042 -0.00082 -0.00045 -0.00067 -0.00112 -0.00075 -0.00098 -0.00015 -0.00036 0.00013 -0.00007 2.37459 2.37725 2.37334 2.66699 2.65381 1.93764 2.66316 2.65936 1.93777 2.94971 3.04540 2.90131 2.90573 2.94245 2.08356 2.09024 2.94721 2.93546 2.09779 2.88019 2.09129 2.09340 2.92271 2.09201 2.09613 2.91908 2.09753 2.09276 2.86860 2.57183 2.08867 2.08907 2.08868 2.09155 2.08898 2.08776 2.08502 2.08906 2.09030 2.07270 2.07098 2.22237 2.03840 2.01936 2.22425 2.04078 2.01801 1.94648 1.93898 1.92681 1.86123 1.78733 1.99689 2.04533 1.86664 1.87388 1.90997 1.88002 1.88222 1.90485 1.97798 1.87761 1.97069 1.85018 1.87555 2.06242 1.88055 1.82782 1.88683 1.92754 1.86976 2.02128 1.89578 1.88794 1.89961 1.90434 1.84711 1.98984 1.90507 1.91974 1.87883 1.91913 1.84514 2.08891 2.15453 2.03756 2.09382 2.14542 2.04109 2.07700 2.08323 2.12198 1.95658 1.92709 1.94973 1.87348 1.87760 1.87563 1.93997 1.93470 1.94991 1.88110 1.87970 1.87546 2.14729 2.14216 1.99360 1.93702 1.92683 1.94695 1.87921 1.89198 1.87950 2.12887 2.12001 2.03431 -2.99822 0.21188 0.05539 -3.01769 3.10842 -0.01589 0.05398 -3.07033 3.09744 -0.12299 -0.02506 3.03770 3.12650 -0.03231 -0.03397 3.09040 -2.82389 1.30903 -0.70730 1.38544 -0.76483 -2.78116 -0.84913 -2.99940 1.26746 -1.33635 2.80376 0.81722 0.78329 -1.35979 2.93685 2.88631 0.74323 -1.24331 0.67692 -2.53601 -1.44748 1.62278 2.87304 -0.33989 -0.71971 2.50325 1.35472 -1.70550 -2.92217 0.30079 3.07249 -0.99830 1.07249 -1.08273 1.12967 -3.08273 0.95911 -3.11168 -1.04089 1.19749 -2.94271 -0.94554 -1.01906 1.12393 3.12111 -3.06802 -0.92504 1.07214 3.14034 1.03894 -0.97805 -0.96562 -3.06701 1.19918 1.06836 -1.03303 -3.05003 1.14009 -2.04824 -3.00319 0.09167 -0.96275 2.13210 -1.05092 -3.13892 1.05805 3.09129 1.00330 -1.08292 1.08343 -1.00457 -3.09078 -0.93098 -3.02273 1.16923 1.18505 -0.90670 -2.99793 -3.09610 1.09533 -0.99590 2.84494 -1.35595 0.73313 -0.24883 1.83345 -2.36064 0.05516 -3.08691 -3.13442 0.00671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.008067 0.002063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.439723e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 18 18 18 19 19 12 13 17 12 17 35 13 17 36 7 9 12 13 8 20 21 10 11 22 14 23 24 15 25 26 16 27 28 18 19 29 30 31 32 33 34 37 38 39 40 41 1.2566 1.258 1.2559 1.4112 1.4044 1.0254 1.4093 1.4072 1.0254 1.561 1.6116 1.5352 1.5376 1.557 1.1026 1.1061 1.5596 1.5534 1.1101 1.5241 1.1067 1.1078 1.5466 1.107 1.1092 1.5447 1.11 1.1074 1.5178 1.3609 1.1053 1.1055 1.1053 1.1068 1.1055 1.1048 1.1034 1.1056 1.1062 1.0968 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 12 12 17 13 13 17 7 7 7 9 9 12 6 6 6 8 8 20 7 7 7 10 10 11 6 6 6 14 14 23 8 8 8 15 15 25 8 8 8 16 16 27 1 1 4 2 2 5 9 9 18 10 10 10 29 29 30 11 11 11 32 32 33 3 3 4 14 14 14 37 37 38 14 14 40 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 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 17 35 35 17 36 36 9 12 13 12 13 13 8 20 21 20 21 21 10 11 22 11 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 4 6 6 5 6 6 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 37 38 39 38 39 39 40 41 41 127.3309 116.7969 115.6972 127.4382 116.93 115.6234 111.5154 111.0969 110.4074 106.6485 102.4011 114.4082 117.1841 106.9377 107.3749 109.4555 107.7036 107.8423 109.1311 113.3423 107.5672 112.9157 106.0134 107.4584 118.1711 107.7401 104.7133 108.1067 110.464 107.1214 115.8082 108.6188 108.18 108.8381 109.1075 105.8313 114.0065 109.1453 110.0004 107.6419 109.9551 105.7321 119.6824 123.445 116.7465 119.9593 122.9306 116.9431 119.0122 119.3343 121.5968 112.1075 110.4123 111.7135 107.3412 107.5726 107.4692 111.1525 110.8482 111.7248 107.7782 107.698 107.455 123.0288 122.7408 114.2224 110.9758 110.4054 111.5621 107.6539 108.4077 107.6891 121.9612 121.4795 116.5593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 17 17 35 35 12 12 35 35 17 17 36 36 13 13 36 36 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 9 9 12 12 6 6 6 20 20 20 21 21 21 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 6 6 23 23 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 19 19 19 9 9 18 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 20 21 8 20 21 8 20 21 14 23 24 14 23 24 14 23 24 1 4 1 4 1 4 2 5 2 5 2 5 10 11 22 10 11 22 10 11 22 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 18 19 18 19 18 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 40 41 40 -171.8037 12.1387 3.1522 -172.9055 178.0992 -0.8953 3.0957 -175.8988 177.4748 -7.0849 -1.4155 174.0248 179.1574 -1.8448 -1.9398 177.058 -161.6957 75.0869 -40.4375 79.4768 -43.7407 -159.2651 -48.5566 -171.7741 72.7015 -76.5443 160.6713 46.869 44.9034 -77.881 168.3168 165.3923 42.6079 -71.1943 38.7618 -145.3432 -82.9514 92.9436 164.6004 -19.5046 -41.2281 143.479 77.6185 -97.6745 -167.426 17.2811 176.0547 -57.1774 61.4665 -62.0236 64.7443 -176.6119 54.9683 -178.2638 -59.6199 68.5781 -168.6428 -54.2095 -58.4326 64.3465 178.7798 -175.8323 -53.0532 61.3802 179.8453 59.4605 -56.121 -55.4073 -175.792 68.6264 61.1386 -59.2461 -174.8277 65.2883 -117.4053 -172.112 5.1944 -55.2003 122.1061 -60.1481 -179.7807 60.6838 177.1884 57.5558 -61.9796 62.149 -57.4836 -177.0191 -53.3613 -173.208 66.9735 67.862 -51.9847 -171.8032 -177.4194 62.7339 -57.0846 163.0503 -77.6648 42.044 -14.1928 105.0922 -135.199 3.1692 -176.8462 -179.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 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6.286719 5.669546 1.105595 3.144557 2.163734 3.321969 5.172672 4.000289 3.441244 5.893083 4.914934 4.970669 4.314157 3.492933 5.263110 4.785866 6.916254 6.830489 6.507119 4.962555 6.622248 1.783148 0.000000 4.085582 5.097672 7.475422 5.486958 5.910101 3.542878 3.216133 4.665868 2.809388 4.965284 5.612229 4.224416 4.789318 2.182082 4.898714 7.043375 6.284396 1.106165 3.324188 2.765975 2.888737 5.259049 3.798465 2.626581 6.063214 4.660776 5.810171 5.392220 3.964814 5.525306 5.559344 7.464333 7.776921 7.231446 6.093424 6.743804 1.792149 1.785818 0.000000 4.106923 5.433078 5.185645 3.960684 4.732576 3.898628 5.108277 6.493803 2.718210 7.635080 6.817355 3.775813 4.605052 2.153034 7.919153 8.311739 4.486215 3.526110 1.096850 5.079940 5.315567 6.778718 2.295396 3.516504 8.585419 7.649865 6.277129 6.727890 7.194296 8.867730 8.189291 8.626914 8.666249 8.989427 4.258789 5.448036 3.735415 4.103345 4.251429 0.000000 4.237845 6.562079 6.678453 5.000826 6.150525 4.651013 5.436618 6.911175 3.507166 7.785411 7.261318 4.426859 5.762792 2.147260 7.725410 8.801238 5.874580 2.751870 1.095886 5.044460 5.613024 7.435857 3.633395 4.163693 8.830417 7.786725 6.945506 6.922379 6.821397 8.578003 8.003390 9.290445 9.180982 9.302604 5.160675 6.986317 2.426910 3.361234 3.649162 1.865195 0.000000 0.4237384 0.3248841 0.2415456 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11548 LenP2D= 37289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.35D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.120189567431 -879.764165135842 0.356024431589 -880.520638748953 -0.756473613110 -880.719141353047 -0.198502604094 -880.729971186056 -0.010829833010 -880.732896870748 -0.002925684691 -880.733347305575 -0.000450434827 -880.733371655730 -0.000024350155 -880.733374538091 -0.000002882361 -880.733499055037 -0.000124516946 -880.733498754677 0.000000300360 -880.733499464085 -0.000000709408 -880.733499960022 -0.000000495937 -880.733499983095 -0.000000023073 -880.733499986216 -0.000000003122 -880.733499986481 -0.000000000264 -880.733499986537 -0.000000000056 -880.733499986538 -0.000000000001 -880.733499987 18 8.777400968028e+02 -5.262162971991e+03 1.899482639042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20130825e-01 -5.44539100e-01 -7.82809325e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006252523 -0.017077919 0.031497762 -0.009499797 0.007133002 -0.036130082 0.032256890 0.016572410 0.007749146 0.004075948 -0.000214034 0.008007210 0.002764387 0.003841358 -0.008484602 -0.016265013 0.009010600 -0.002841294 -0.008568188 0.013533335 0.007984159 -0.002744907 0.003036482 -0.004873579 0.016491446 -0.016089487 -0.003679224 0.003749835 0.001920503 0.002063846 -0.011934050 0.016414786 -0.005035444 0.004138060 -0.003678601 -0.025548880 0.000352761 -0.012394529 0.028366507 -0.005862929 -0.003787888 -0.005267053 -0.008986037 -0.001440913 0.000042744 -0.012387131 0.003664932 -0.003616882 -0.012170856 -0.006392518 -0.001317264 -0.001316867 -0.011202026 0.000986573 0.005358532 -0.005547902 0.007103866 0.003077049 -0.005852760 0.003764870 0.001849902 -0.000761127 -0.004591593 0.004122155 0.005642409 -0.005963581 0.005468640 0.001798401 0.002800748 -0.004918213 0.003883232 -0.006254110 -0.002124063 0.006933525 0.000443368 0.001082129 -0.001485752 -0.007452388 0.011520937 -0.007395398 0.003069803 0.005958092 -0.006429630 0.003569413 0.002716442 -0.006950509 0.001062988 -0.007352899 -0.001248081 -0.000290665 0.001120956 0.000724394 0.007229617 0.000593517 0.006455321 -0.005297374 0.001834089 0.002705171 0.005712973 -0.008321334 0.002948426 -0.000124366 0.004448448 0.002100945 0.006663355 0.005974335 0.004780704 -0.003692535 -0.001419461 -0.003815785 0.004154316 -0.003090708 0.006125118 -0.004007726 0.000696477 -0.005645072 -0.007076676 0.006426102 0.002121214 0.003646068 -0.002862155 -0.003936336 0.005625982 0.036130082 0.008982961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.763643007045 -880.763667702940 -0.000024695895 -880.763667449120 0.000000253820 -880.763667755477 -0.000000306357 -880.763667786278 -0.000000030800 -880.763667787471 -0.000000001193 -880.763667787775 -0.000000000305 -880.763667787789 -0.000000000014 -880.763667788 8 8.764486308157e+02 -5.178768154901e+03 1.858487021337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 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 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 -18.778029 -18.776782 -18.774956 -14.075706 -14.074265 -10.074431 -10.043855 -10.042350 -9.964123 -9.932170 -9.926920 -9.906308 -9.902711 -9.896266 -9.893361 -9.892729 -9.892162 -9.883527 -9.882320 -1.015891 -0.988586 -0.986233 -0.901258 -0.864415 -0.779992 -0.741385 -0.720387 -0.672642 -0.653985 -0.641764 -0.625961 -0.618037 -0.614452 -0.587603 -0.557202 -0.533985 -0.531272 -0.486533 -0.485997 -0.467958 -0.452507 -0.429476 -0.422120 -0.415039 -0.412408 -0.407676 -0.398642 -0.390864 -0.390376 -0.385495 -0.369421 -0.366732 -0.361145 -0.358161 -0.354483 -0.341827 -0.335461 -0.325378 -0.323940 -0.320907 -0.311262 -0.307462 -0.297950 -0.279723 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.215556 -0.212497 -0.221519 -0.383130 -0.375318 0.097219 -0.480956 0.003566 -0.637848 -0.423431 -0.398908 0.183611 0.148854 0.589799 -0.715592 -0.725244 0.142586 -0.823909 -0.737410 0.241966 0.205180 0.228466 0.230871 0.257176 0.214076 0.198149 0.191210 0.226083 0.220464 0.215520 0.224538 0.213047 0.217772 0.222191 0.363964 0.364093 0.228399 0.258221 0.214326 0.220891 0.229080 0.00000 -4.13070264e-01 -3.84155655e-01 -1.24149462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0499 -0.9764 -0.3156 1.4681 -119.6940 -114.4556 -124.2505 -4.8712 -1.2320 1.0381 -0.2273 5.0111 -4.7838 -4.8712 -1.2320 1.0381 -0.0640 9.2237 -2.0217 3.6372 -16.6910 -31.2533 22.3895 8.5869 -9.2078 -18.3735 -3441.9164 -2630.9137 -986.0710 101.8648 -164.4892 243.6510 -94.3500 -33.1810 39.2461 -1032.8675 -682.1718 -610.6895 -68.4880 -43.4980 78.4041 0 -880.7636678 8.185E-9 3.101E-5 -0.1690036,3.7256615,-3.5566579,-3.6216454,-0.9159566,0.7718076 C01 [X(C14H22N2O3)] -0.4130703 -0.3841557 -0.1241495 @ -0.000031227 0.000011245 -0.000010748 -0.000012380 -0.000004349 -0.000005665 0.000038034 -0.000000736 0.000005178 0.000044904 0.000040205 -0.000025444 -0.000021115 -0.000006917 0.000002724 -0.000001734 -0.000028498 -0.000083342 0.000051954 0.000029126 0.000013813 -0.000023999 -0.000000365 0.000007406 -0.000029403 0.000103855 -0.000010581 -0.000013316 0.000019486 0.000030129 -0.000004924 0.000016548 -0.000029114 0.000010398 -0.000072324 0.000063638 0.000053264 0.000016465 -0.000007033 0.000127336 0.000031552 -0.000084218 -0.000018945 -0.000008196 0.000005876 0.000023016 -0.000004562 0.000031484 -0.000061156 -0.000014310 0.000043343 -0.000125568 -0.000029309 0.000089671 0.000002345 0.000006170 0.000003735 -0.000014901 0.000017133 0.000000296 0.000000900 -0.000014271 -0.000018388 -0.000007558 0.000011898 0.000012421 -0.000008722 -0.000010970 0.000005296 -0.000021784 -0.000024960 0.000019962 0.000000740 0.000007440 -0.000005556 0.000020283 0.000000665 0.000000228 0.000009001 -0.000016987 0.000023048 0.000011087 -0.000018599 0.000006277 -0.000004106 0.000009352 -0.000018100 0.000008034 0.000015029 0.000012057 0.000000353 0.000004018 0.000001269 -0.000002038 -0.000001782 0.000016971 -0.000004095 -0.000005905 -0.000004680 -0.000000229 -0.000005149 0.000010984 -0.000008345 -0.000024422 0.000002752 0.000000746 0.000000645 -0.000002364 -0.000002068 0.000004970 -0.000039408 0.000027740 -0.000025000 -0.000056789 0.000008552 0.000010314 -0.000009190 -0.000004933 -0.000024033 0.000004493 -0.000016141 -0.000014474 -0.000002429 244.1613999999999 AuxInfo=1/0/N:15,16,19,18,10,11,9,7,14,8,12,13,17,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(15,16)(17,18)/CRV:3.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41O1O1O1NNCCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s14;s14;s7;s7;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s5;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000048721 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:15,16,19,18,10,11,9,7,14,8,12,13,17,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(15,16)(17,18)/CRV:3.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41O1O1O1NNCCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s14;s14;s7;s7;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s5;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21325.inp" -scrdir="/scratch/" chk=000048721-Freq.chk nprocshared=8 mem=31GB #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 000048721 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000063 0.094777 0.026657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.0688346989 234 544 234 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:15,16,19,18,10,11,9,7,14,8,12,13,17,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(15,16)(17,18)/CRV:3.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41O1O1O1NNCCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s14;s14;s7;s7;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s5;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846066 0.000000 4.642616 4.648244 0.000000 2.308023 4.099451 2.339284 0.000000 4.090534 2.310724 2.338662 2.360990 0.000000 2.462175 2.459637 4.230027 2.509695 2.512803 0.000000 2.936137 2.929357 5.568999 3.767413 3.751523 1.560953 0.000000 3.729483 3.223241 5.820197 4.305618 4.061794 2.661133 1.557032 0.000000 3.212410 3.077691 4.887493 3.331667 3.308487 1.611633 2.622821 4.038352 0.000000 4.823900 4.395118 7.377678 5.788055 5.582140 3.989587 2.539359 1.559589 5.123702 0.000000 3.382383 4.110394 5.318454 3.845235 4.122740 3.184705 2.598877 1.553416 4.751998 2.594628 0.000000 1.256594 3.755884 3.660752 1.411250 2.842182 1.535205 2.553149 3.350396 2.524266 4.707710 3.160645 0.000000 3.753449 1.257986 3.659863 2.845028 1.409324 1.537608 2.544530 3.039776 2.454779 4.463481 3.568802 2.583024 0.000000 3.097814 4.577063 5.743066 3.897593 4.591906 2.690621 3.381879 4.901697 1.524087 5.795539 5.478908 2.974481 3.879184 0.000000 4.771226 5.655692 8.142114 6.263147 6.579248 4.658491 3.183037 2.631475 5.673004 1.546632 3.154860 5.053558 5.506377 5.962228 0.000000 4.830347 5.043991 6.140709 5.070817 5.105957 4.632301 3.987842 2.598420 6.217611 3.087456 1.544725 4.616734 4.710864 7.015646 3.680595 0.000000 3.629893 3.638566 1.255900 1.404373 1.407246 2.976242 4.324156 4.680540 3.746439 6.237007 4.334805 2.523417 2.525432 4.678179 6.995266 5.347414 0.000000 3.364598 5.319316 6.948946 4.868903 5.682054 3.366096 3.368158 4.852123 2.621171 5.369303 5.524091 3.663344 4.754631 1.517830 5.211233 7.025241 5.814264 0.000000 3.700210 5.506324 5.789279 4.172698 5.101000 3.700017 4.642362 6.110401 2.491439 7.096527 6.509624 3.622694 4.710163 1.360930 7.223091 8.044582 4.929094 2.514060 0.000000 2.508155 3.994285 6.088690 4.007876 4.548136 2.157573 1.102598 2.187167 2.943380 2.783145 2.881021 2.628529 3.470795 3.180377 2.841696 4.309848 4.860170 2.779047 4.428997 0.000000 3.885282 2.823504 6.270561 4.625992 4.231141 2.165897 1.106066 2.166826 2.667390 2.698246 3.527506 3.459214 2.859839 3.490632 3.471982 4.761151 5.026537 3.381012 4.818448 1.785059 0.000000 4.474467 2.544840 5.643428 4.534599 3.691816 2.903669 2.167958 1.110095 4.235291 2.149377 2.163359 3.819541 2.693299 5.361225 3.533847 2.827515 4.569823 5.521066 6.535246 3.082563 2.463390 0.000000 3.763297 3.160136 4.320314 3.219722 2.943578 2.215630 3.530688 4.790552 1.106685 6.010936 5.370337 2.886040 2.496043 2.143828 6.667541 6.778353 3.334361 3.523651 2.540344 3.957639 3.605390 4.816963 0.000000 4.104674 2.850595 5.691003 4.299973 3.810222 2.175195 2.684754 4.065579 1.107797 4.939061 5.090775 3.440956 2.703418 2.175003 5.609615 6.475022 4.545260 2.876816 3.231168 3.150668 2.266846 4.133290 1.781521 0.000000 5.652351 4.859833 7.779616 6.407377 6.035755 4.809838 3.487572 2.181815 6.051623 1.107040 2.861460 5.475572 5.034984 6.825998 2.173320 2.762849 6.723602 6.465327 8.108139 3.826486 3.657088 2.412176 6.860979 5.859721 0.000000 5.372458 4.261620 7.840750 6.294445 5.838122 4.171336 2.701511 2.177657 5.033960 1.109225 3.532095 5.167657 4.572370 5.742484 2.178440 4.093849 6.661097 5.272064 7.089787 3.050433 2.387460 2.462603 5.940075 4.615823 1.768022 0.000000 3.074167 3.767505 4.225496 2.926441 3.239422 2.830293 2.836009 2.185441 4.429784 3.541434 1.109980 2.577489 3.004749 5.252150 4.187865 2.158127 3.299054 5.589172 6.130970 3.248112 3.819830 2.479926 4.848536 4.925260 3.833861 4.346865 0.000000 2.892397 4.906270 5.721180 3.935599 4.765530 3.457669 2.822432 2.194614 4.900466 2.916458 1.107446 3.099401 4.222032 5.321932 2.903749 2.186383 4.739342 5.182108 6.305505 2.663477 3.830118 3.087182 5.607675 5.346702 3.346753 3.898651 1.767790 0.000000 4.268265 5.662327 8.065067 6.013488 6.528390 4.326045 2.901170 2.926871 5.106064 2.213693 3.539925 4.689648 5.412450 5.166877 1.105288 4.410376 6.876460 4.253829 6.408926 2.250948 3.148999 3.920071 6.160264 5.071411 3.110034 2.559923 4.425843 3.110832 0.000000 5.838797 6.481143 9.217780 7.363875 7.588414 5.671415 4.147721 3.573855 6.591004 2.192461 4.159057 6.143168 6.465700 6.842188 1.105506 4.439343 8.069127 5.961517 8.124164 3.822683 4.239952 4.334661 7.610781 6.411160 2.499807 2.504583 5.224315 3.944251 1.781070 0.000000 4.620737 6.121417 8.000395 6.130333 6.700980 4.946167 3.647312 2.924834 6.116956 2.208756 2.861558 5.028612 5.805602 6.358712 1.105281 3.196788 6.932981 5.678900 7.529327 3.233714 4.198248 3.880776 7.056079 6.230319 2.547808 3.111060 3.914771 2.377867 1.783530 1.782526 0.000000 5.504720 4.698789 6.122109 5.391391 4.936699 4.846865 4.286943 2.822638 6.412470 3.349157 2.201165 5.062404 4.581324 7.404081 4.298570 1.106815 5.387826 7.535919 8.447651 4.842432 4.906810 2.603500 6.880195 6.562930 2.833519 4.177884 2.561689 3.112552 5.075158 4.974240 4.024339 0.000000 5.038804 5.778410 6.042248 5.131118 5.429681 5.215297 4.789174 3.549366 6.818280 4.134565 2.196291 4.899987 5.290980 7.547319 4.528117 1.105462 5.421978 7.627409 8.457604 5.020298 5.667545 3.795323 7.294479 7.212469 3.830504 5.169299 2.452287 2.555358 5.195883 5.289886 3.850197 1.787251 0.000000 5.390728 5.747569 7.204420 5.976325 6.074764 5.292221 4.365721 2.934839 6.811868 2.835641 2.206838 5.349167 5.519254 7.506156 3.168366 1.104793 6.359853 7.300928 8.610622 4.540507 5.032641 3.305451 7.490606 6.977597 2.311937 3.876529 3.092840 2.532243 4.070322 3.725186 2.605496 1.785797 1.781936 0.000000 2.502602 5.121752 2.537366 1.025356 3.279216 3.432741 4.584830 5.074985 4.144667 6.501272 4.391588 2.085117 3.869025 4.430942 6.810048 5.528584 2.066982 5.342395 4.490541 4.649976 5.502047 5.400425 4.012759 5.176154 7.103457 7.092946 3.485992 4.297720 6.534912 7.914674 6.545467 5.958122 5.407252 6.417877 0.000000 5.111562 2.508235 2.533582 3.278716 1.025416 3.437213 4.566845 4.722667 4.105729 6.190579 4.822441 3.866180 2.084871 5.460338 7.320005 5.600381 2.068790 6.589326 5.918570 5.450657 4.921001 4.146921 3.614137 4.452802 6.525322 6.386508 3.950814 5.581907 7.351810 8.285477 7.466414 5.244644 5.908911 6.592188 4.108574 0.000000 4.097054 6.370242 7.735667 5.664398 6.640941 4.415151 4.457664 5.915378 3.535225 6.348127 6.523400 4.546848 5.791491 2.172602 6.030736 8.018058 6.666348 1.103355 2.642838 3.789286 4.447248 6.616175 4.290115 3.790039 7.450734 6.235092 6.587865 6.083105 5.000989 6.703011 6.468283 8.580883 8.576320 8.255174 6.010212 7.546942 0.000000 2.675579 5.432931 6.813434 4.572728 5.654035 3.248361 3.025321 4.342058 3.040202 4.815380 4.814488 3.265863 4.761007 2.167100 4.459939 6.286719 5.669547 1.105595 3.144557 2.163734 3.321968 5.172672 4.000289 3.441244 5.893082 4.914933 4.970669 4.314157 3.492932 5.263109 4.785866 6.916253 6.830488 6.507118 4.962555 6.622248 1.783148 0.000000 4.085582 5.097672 7.475422 5.486958 5.910102 3.542878 3.216133 4.665868 2.809388 4.965284 5.612229 4.224416 4.789318 2.182082 4.898714 7.043376 6.284396 1.106165 3.324188 2.765976 2.888737 5.259050 3.798465 2.626581 6.063214 4.660776 5.810172 5.392220 3.964814 5.525306 5.559344 7.464332 7.776920 7.231446 6.093424 6.743804 1.792148 1.785817 0.000000 4.106923 5.433077 5.185644 3.960685 4.732576 3.898627 5.108277 6.493803 2.718209 7.635080 6.817355 3.775813 4.605052 2.153034 7.919154 8.311739 4.486215 3.526111 1.096851 5.079941 5.315567 6.778719 2.295396 3.516505 8.585419 7.649865 6.277129 6.727890 7.194296 8.867730 8.189291 8.626914 8.666249 8.989427 4.258789 5.448035 3.735415 4.103346 4.251429 0.000000 4.237844 6.562079 6.678452 5.000826 6.150526 4.651012 5.436617 6.911175 3.507165 7.785411 7.261317 4.426859 5.762791 2.147259 7.725410 8.801238 5.874580 2.751870 1.095886 5.044460 5.613024 7.435857 3.633396 4.163693 8.830417 7.786724 6.945506 6.922378 6.821397 8.578003 8.003390 9.290444 9.180981 9.302603 5.160675 6.986316 2.426911 3.361234 3.649162 1.865196 0.000000 C14H22N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:15,16,19,18,10,11,9,7,14,8,12,13,17,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(15,16)(17,18)/CRV:3.3,9.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:41O1O1O1NNCCCCCCC3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s14;s14;s7;s7;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s4;s5;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4237384 0.3248841 0.2415456 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= 12561 NPrTT= 63300 LenC2= 11548 LenP2D= 37289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.35D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.169243501511 -879.706192922881 0.463050578630 -880.546560834806 -0.840367911925 -880.740443367092 -0.193882532286 -880.755530334153 -0.015086967061 -880.763149846109 -0.007619511956 -880.763506610165 -0.000356764056 -880.763536002761 -0.000029392596 -880.763541743674 -0.000005740913 -880.763639724884 -0.000097981210 -880.763638583666 0.000001141218 -880.763640468262 -0.000001884596 -880.763640630232 -0.000000161970 -880.763640695301 -0.000000065069 -880.763640698564 -0.000000003263 -880.763640698816 -0.000000000251 -880.763640698861 -0.000000000045 -880.763640698856 0.000000000005 -880.763640699 18 8.764488242856e+02 -5.178768457048e+03 1.858487157364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 4160749568 MDV= 3782561741 LenX= 3782561741 LenY= 3782506544 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502047. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.39D+02 6.69D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.73D+01 2.17D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.81D-01 6.38D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.48D-04 1.33D-03. 66 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.66D-08 8.39D-06. 7 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.39D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 8.01D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 568 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.658 -9.998 182.385 -12.469 -3.288 147.548 305.033 -45.493 312.999 -42.276 -14.004 298.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2823.100S 2017-05-12T21:25:24.000+02:00 -18.77802 -18.77678 -18.77496 -14.07570 -14.07426 -10.07443 -10.04384 -10.04234 -9.96411 -9.93218 -9.92693 -9.90630 -9.90271 -9.89627 -9.89336 -9.89273 -9.89216 -9.88352 -9.88232 -1.01589 -0.98858 -0.98623 -0.90125 -0.86441 -0.77999 -0.74139 -0.72038 -0.67264 -0.65398 -0.64176 -0.62596 -0.61804 -0.61445 -0.58760 -0.55720 -0.53398 -0.53127 -0.48653 -0.48600 -0.46795 -0.45250 -0.42948 -0.42212 -0.41504 -0.41241 -0.40768 -0.39864 -0.39086 -0.39038 -0.38549 -0.36942 -0.36673 -0.36114 -0.35816 -0.35448 -0.34183 -0.33546 -0.32538 -0.32394 -0.32091 -0.31127 -0.30746 -0.29795 -0.27972 -0.27451 -0.27134 -0.26904 -0.26708 -0.26551 -0.25077 -0.22832 -0.22537 -0.09928 -0.06518 -0.03220 -0.00760 0.03868 0.06051 0.06755 0.07163 0.08171 0.09105 0.09493 0.10003 0.10917 0.11459 0.12300 0.12538 0.12717 0.12841 0.13753 0.14189 0.14480 0.14828 0.14921 0.15244 0.16142 0.16468 0.16738 0.16998 0.17411 0.18082 0.18375 0.19201 0.19850 0.19862 0.20725 0.21997 0.22400 0.22504 0.23515 0.23730 0.24520 0.25869 0.26521 0.26912 0.27193 0.28392 0.28982 0.29462 0.29704 0.30312 0.30857 0.31635 0.32261 0.33211 0.33546 0.33859 0.35368 0.36488 0.36575 0.37734 0.38292 0.39099 0.40221 0.41466 0.42598 0.43797 0.44294 0.45264 0.45600 0.45806 0.46681 0.47467 0.47816 0.48474 0.49807 0.50293 0.50886 0.52111 0.53051 0.54469 0.55497 0.56879 0.57161 0.58855 0.59705 0.60583 0.63283 0.65542 0.66536 0.67462 0.69926 0.72477 0.74689 0.76046 0.77583 0.78927 0.80131 0.80887 0.83556 0.85998 0.86523 0.87307 0.88031 0.89572 0.91050 0.91690 0.92562 0.93266 0.95544 0.96458 0.97841 0.99187 1.02404 1.03786 1.04739 1.06779 1.06905 1.08273 1.09511 1.11535 1.11866 1.13261 1.14393 1.15897 1.16616 1.17490 1.19433 1.19730 1.21074 1.21906 1.23602 1.27120 1.29057 1.33329 1.36257 1.39217 1.41016 1.43334 1.50295 1.52028 1.62339 1.74058 1.82169 22.31006 22.38690 22.47255 22.48412 22.51573 22.58659 22.61898 22.62161 22.65648 22.66451 22.67684 22.68086 22.70332 22.72134 31.44065 31.46821 41.50317 41.54855 41.57961 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.215604 -0.212542 -0.221515 -0.383266 -0.375478 0.097808 -0.481387 0.003803 -0.637982 -0.423554 -0.398840 0.183688 0.148893 0.589806 -0.715648 -0.725315 0.142601 -0.823904 -0.737494 0.242063 0.205201 0.228449 0.230907 0.257192 0.214063 0.198204 0.191145 0.226088 0.220498 0.215542 0.224562 0.213053 0.217788 0.222187 0.363945 0.364105 0.228382 0.258236 0.214337 0.220900 0.229085 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 O O O N N C C C C C C C C C C C C C C -0.215604 -0.212542 -0.221515 -0.019321 -0.011373 0.097808 -0.034124 0.232252 -0.149883 -0.011287 0.018393 0.183688 0.148893 0.589806 -0.055045 -0.072286 0.142601 -0.122950 -0.287509 0.00000 -2.05501178e-01 5.33482259e-01 8.21070743e-02 1.86658350e+02 -9.99773382e+00 1.82384695e+02 -1.24689494e+01 -3.28811583e+00 1.47548350e+02 -16.0300 -7.1293 -0.0005 -0.0005 0.0006 13.5957 24.5248 33.4016 51.8142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9579 33.3137 51.7829 66.3730 74.1540 100.9812 117.3628 122.6229 136.3793 145.3912 162.7790 190.8188 199.5512 210.0238 218.6794 228.7725 231.4386 269.8859 303.1841 313.0808 325.0414 357.9924 376.9726 398.5190 438.3113 461.6224 481.9961 485.3998 530.2632 543.4927 597.3279 628.4560 649.1128 665.7329 691.1637 727.5429 741.6974 751.1464 764.4781 774.0845 782.4947 809.6165 833.4914 857.8538 888.9513 919.0158 931.8843 951.4683 984.2483 990.0916 993.8811 1003.6066 1014.5932 1020.0395 1029.2819 1052.9752 1059.2745 1098.8499 1123.6851 1148.1827 1157.6905 1189.3438 1219.9985 1253.3176 1261.1430 1273.0926 1293.7980 1300.5066 1318.1123 1321.6669 1332.8546 1339.3686 1359.1342 1365.2719 1368.4940 1374.9520 1375.1319 1391.3231 1393.7637 1395.3193 1431.2861 1448.4063 1457.4963 1463.2522 1471.6272 1472.5738 1478.3725 1484.6991 1486.1322 1487.4587 1496.2923 1615.1274 1649.9034 1660.3251 1675.9128 2961.7556 2968.0812 2976.6730 2977.3321 2980.5045 2982.5320 2984.7544 3010.1423 3023.4250 3027.1303 3046.4485 3061.3594 3069.2334 3072.0487 3075.3929 3078.6178 3085.6391 3089.6858 3090.6429 3193.5229 3518.9816 3521.1437 3.4714 6.8316 3.6229 3.5345 3.3734 2.5106 4.0627 2.8348 2.5263 5.5777 9.2736 2.2355 2.8217 2.4126 2.0573 1.2227 1.3608 2.2524 2.7236 2.0317 2.4073 11.6365 8.9060 2.1763 2.3896 3.9560 7.0033 2.5734 2.8700 2.9950 6.5068 4.4062 2.6630 1.6174 2.8886 1.9123 1.9744 1.7214 2.3226 1.6665 1.6690 1.4247 3.9443 2.0015 1.9498 1.8028 3.6416 1.3339 2.1149 1.8080 2.6131 1.4681 1.9408 1.5714 1.7351 1.7063 2.2711 3.0025 2.2764 2.3445 2.0487 3.4052 1.5042 1.4277 1.3221 1.2480 3.0690 1.7284 1.5589 1.3024 1.3508 1.4702 1.6129 3.6046 1.5455 1.8807 1.5751 1.2291 1.2220 1.2100 1.1688 1.0843 1.0988 1.0670 1.0692 1.0661 1.0577 1.0536 1.0500 1.0473 1.0669 6.9097 8.4768 4.7644 5.4955 1.0631 1.0725 1.0380 1.0375 1.0454 1.0575 1.0615 1.0626 1.0969 1.0974 1.1028 1.0976 1.0992 1.0989 1.0999 1.0995 1.0993 1.0913 1.0692 1.1140 1.0760 1.0779 0.0011 0.0045 0.0057 0.0092 0.0109 0.0151 0.0330 0.0251 0.0277 0.0695 0.1448 0.0480 0.0662 0.0627 0.0580 0.0377 0.0429 0.0967 0.1475 0.1173 0.1499 0.8787 0.7457 0.2036 0.2705 0.4967 0.9586 0.3572 0.4755 0.5212 1.3679 1.0253 0.6611 0.4224 0.8130 0.5964 0.6399 0.5723 0.7998 0.5883 0.6021 0.5502 1.6145 0.8678 0.9078 0.8971 1.8632 0.7115 1.2071 1.0443 1.5208 0.8712 1.1771 0.9633 1.0831 1.1147 1.5014 2.1361 1.6935 1.8211 1.6178 2.8380 1.3191 1.3214 1.2389 1.1918 3.0267 1.7223 1.5958 1.3405 1.4139 1.5540 1.7554 3.9586 1.7053 2.0948 1.7549 1.4018 1.3986 1.3880 1.4108 1.3402 1.3753 1.3460 1.3642 1.3621 1.3620 1.3683 1.3664 1.3652 1.4074 10.6199 13.5956 7.7382 9.0942 5.4944 5.5669 5.4191 5.4189 5.4714 5.5425 5.5717 5.6728 5.9075 5.9246 6.0300 6.0606 6.1007 6.1101 6.1290 6.1401 6.1665 6.1378 6.0173 6.6939 7.8505 7.8738 0.1201 0.2881 0.1514 0.1049 0.1239 0.0231 0.3115 0.1736 0.2780 2.0448 11.0677 0.1245 2.5580 0.2416 0.5526 0.2149 0.8856 0.7438 1.4956 0.5858 1.9389 25.0186 7.0148 2.0409 1.8850 15.5340 11.4541 5.2265 20.0900 2.8910 0.4581 5.5132 4.1268 20.4936 10.1805 9.8345 3.2573 1.6699 3.2724 7.1895 206.0212 3.2040 7.6448 1.9938 6.5186 23.5504 17.6640 55.7844 1.4314 3.3946 4.6163 2.5883 1.1376 5.6602 11.1785 9.5132 0.7763 11.4880 2.9993 1.1482 2.8544 39.1540 28.7635 14.6644 15.4448 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