Gaussian 09 GINC-KIMIK2020 CBGUSER 000207186 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.65379999999976 0 1 AuxInfo=1/0/N:18,19,20,21,22,7,10,8,9,11,12,16,14,17,23,15,13,1,6,4,5,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:43ClOO1NNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s15;s14;s17;s17;s19;s20;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30467.inp" -scrdir="/scratch/" chk=000207186.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207186 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 11 12 13 7 8 9 6 10 13 15 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 16 18 16 17 36 19 20 37 38 39 21 40 22 41 23 42 23 43 1.8223 1.4727 1.4725 1.2652 1.4774 1.4876 1.4858 1.371 1.4809 1.43 1.351 1.548 1.1175 1.1059 1.5373 1.1189 1.1053 1.538 1.1064 1.119 1.1008 1.1009 1.1113 1.1024 1.1026 1.1115 1.4698 1.3845 1.5048 1.444 1.4883 1.0941 1.4214 1.4234 1.1057 1.1055 1.1025 1.4113 1.0944 1.4077 1.0934 1.407 1.0935 1.4099 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 7 7 8 6 6 10 5 4 4 4 10 10 24 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 7 7 30 2 2 2 8 8 32 2 2 2 9 9 34 3 3 5 13 13 16 6 6 16 14 14 15 15 15 19 14 14 14 37 37 38 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 8 9 9 10 13 13 15 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 5 14 14 16 18 18 16 17 17 15 36 36 19 20 20 37 38 39 38 39 39 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 109.5952 113.2282 113.3365 110.2654 114.632 126.3887 118.9493 117.8879 110.7216 112.3841 108.8092 109.1067 108.1543 107.5261 109.8806 111.0379 109.7075 109.209 109.2946 107.6661 109.6978 108.9805 111.7313 109.3731 108.892 108.1264 111.0908 108.4304 106.6332 109.7155 110.6993 110.2071 111.1813 109.7011 105.4774 109.5397 111.1284 109.7406 111.1643 105.5288 109.7023 111.2386 109.3863 109.7564 120.7663 124.9852 114.2481 119.2813 116.5189 124.1951 120.9914 116.0619 122.9466 121.1924 119.1382 119.6597 121.7151 120.0492 118.2343 110.3206 110.4367 111.8037 105.6318 109.2291 109.2234 121.1767 120.8612 117.9542 121.2717 118.6259 120.102 118.9057 120.6373 120.4561 118.8646 120.7274 120.4078 119.1648 119.2895 121.5457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 5 5 13 13 18 18 13 13 13 16 16 16 6 6 17 17 6 6 16 16 15 15 20 20 15 15 19 19 17 17 40 40 17 17 41 41 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 32 33 9 34 35 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 15 15 7 30 31 7 30 31 3 14 3 14 16 17 5 30 31 5 30 31 5 30 31 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 16 18 16 18 15 36 15 36 37 38 39 37 38 39 14 36 14 36 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 1 22 1 22 1 21 1 21 57.9371 -63.3781 178.4958 -58.1861 -178.8999 62.9264 80.8908 -41.4047 -160.3734 -152.5492 85.1553 -33.8134 -174.3434 64.7302 -54.1609 57.4876 -63.4389 177.6701 174.2581 54.5402 -64.8836 -57.6322 -177.3501 63.2261 178.9934 1.0194 -78.8757 41.7645 160.4201 99.2605 -140.0993 -21.4436 178.5853 -1.2052 0.6899 -179.1006 -0.4571 179.6357 -179.8727 60.2486 -61.5981 -55.6828 -175.5615 62.5917 60.9955 -58.8831 179.2701 -57.9145 63.4951 -175.0801 64.1067 -174.4837 -53.0589 -178.3473 -56.9376 64.4872 58.3622 175.651 -62.9354 177.8398 -64.8714 56.5421 -64.1974 53.0914 174.505 -178.9147 0.3319 0.8656 -179.8879 -0.4478 178.4169 -179.6327 -0.768 58.6997 -57.6999 -179.5371 -122.0949 121.5056 -0.3317 0.2206 -178.6383 -179.8787 1.2624 -167.7454 11.8367 12.3493 -168.0686 179.9321 0.9743 0.3427 -178.6152 -179.8915 -0.1268 -0.295 179.4697 -0.0945 -179.7662 178.8928 -0.7789 0.0003 -179.8369 -179.761 0.4018 179.8435 -0.215 -0.4842 179.4574 -179.7971 0.2614 0.0406 -179.9009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 258 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= 16653 NPrTT= 83978 LenC2= 13359 LenP2D= 41251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.99D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00147 0.00263 0.00402 0.00494 0.00577 0.00828 0.01062 0.01081 0.01316 0.01339 0.01490 0.01634 0.01738 0.01811 0.01823 0.01872 0.01879 0.01903 0.01935 0.01964 0.01976 0.01982 0.01989 0.02553 0.03099 0.03965 0.04224 0.04454 0.04674 0.04872 0.05173 0.05268 0.05432 0.05479 0.05653 0.06205 0.06243 0.07024 0.07398 0.08555 0.08724 0.08896 0.08962 0.09031 0.09182 0.10760 0.11433 0.11497 0.12550 0.12631 0.13225 0.14801 0.15610 0.15869 0.15983 0.16000 0.16001 0.16008 0.16023 0.16062 0.16132 0.18838 0.20660 0.21473 0.21833 0.22130 0.22872 0.23122 0.23594 0.24081 0.24390 0.24831 0.24913 0.25004 0.25091 0.25454 0.27100 0.27523 0.27874 0.28465 0.29822 0.30360 0.31678 0.31684 0.31781 0.31883 0.32438 0.32464 0.32789 0.32988 0.33019 0.33066 0.33094 0.33192 0.33396 0.33404 0.33414 0.33589 0.33672 0.33907 0.34090 0.34327 0.34380 0.34410 0.34467 0.34616 0.34805 0.34878 0.35050 0.36278 0.38205 0.39515 0.39859 0.41144 0.42839 0.43666 0.44096 0.45404 0.46086 0.49701 0.53350 0.66856 RFO step: Lambda=-4.30468190D-09. 1 2 0.00028676 0.00000008 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.44386 2.78427 2.78228 2.40596 2.79208 2.81070 2.80795 2.59153 2.79820 2.70418 2.55328 2.92691 2.10919 2.08986 2.90517 2.11401 2.08870 2.90612 2.09066 2.11445 2.07908 2.08095 2.10020 2.08330 2.08362 2.10050 2.77884 2.61695 2.84370 2.72884 2.81166 2.06800 2.68606 2.68934 2.08936 2.08930 2.08344 2.66711 2.06842 2.66062 2.06629 2.65894 2.06659 2.66437 2.06690 1.91328 1.97619 1.98305 1.92469 2.00315 2.20688 2.07130 2.05561 1.92876 1.96131 1.90045 1.90526 1.88765 1.87834 1.91774 1.93715 1.91395 1.90608 1.91014 1.87824 1.91229 1.90314 1.95085 1.90921 1.90087 1.88701 1.93915 1.88643 1.87061 1.91513 1.92754 1.92421 1.94052 1.91420 1.84080 1.91199 1.93988 1.91536 1.94030 1.84179 1.91454 1.94182 1.90863 1.91587 2.10596 2.18427 1.99291 2.08140 2.03415 2.16764 2.11315 2.02480 2.14520 2.11523 2.08062 2.08710 2.12298 2.09573 2.06445 1.92653 1.92681 1.95129 1.84386 1.90640 1.90575 2.11479 2.10828 2.05993 2.11581 2.07101 2.09637 2.07483 2.10591 2.10242 2.07475 2.10690 2.10153 2.08003 2.08141 2.12174 1.00855 -1.10873 3.11303 -1.01602 -3.12332 1.09712 1.45622 -0.67672 -2.75599 -2.61356 1.53668 -0.54259 -3.03412 1.13904 -0.93387 1.00522 -1.10481 3.10547 3.03366 0.94456 -1.14077 -1.00942 -3.09852 1.09934 3.11011 0.03533 -1.49055 0.61158 2.68534 1.58980 -2.59126 -0.51750 3.09553 -0.05636 0.02308 -3.12881 0.00360 3.13673 -3.10349 1.09463 -1.03010 -0.93798 -3.02305 1.13540 1.10095 -0.98412 -3.10885 -1.00858 1.10999 -3.05358 1.12005 -3.04456 -0.92494 -3.11113 -0.99256 1.12706 1.02142 3.06875 -1.09518 3.10680 -1.12906 0.99020 -1.11736 0.92996 3.04922 -3.11273 0.02646 0.03970 -3.10430 -0.00754 -3.12617 3.13665 0.01802 1.00723 -1.02485 3.13311 -2.13689 2.11421 -0.01102 -0.01624 3.10231 3.13442 -0.03023 2.88925 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0.00000 0.00003 0.00002 0.00005 0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00004 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00005 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 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0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 3.44388 2.78427 2.78228 2.40598 2.79212 2.81073 2.80796 2.59156 2.79818 2.70418 2.55326 2.92688 2.10919 2.08986 2.90517 2.11400 2.08870 2.90612 2.09066 2.11444 2.07908 2.08095 2.10019 2.08330 2.08362 2.10050 2.77889 2.61692 2.84371 2.72885 2.81167 2.06800 2.68607 2.68934 2.08934 2.08931 2.08345 2.66710 2.06842 2.66062 2.06629 2.65894 2.06659 2.66436 2.06689 1.91328 1.97615 1.98299 1.92467 2.00311 2.20689 2.07133 2.05563 1.92870 1.96131 1.90042 1.90531 1.88769 1.87835 1.91772 1.93714 1.91394 1.90608 1.91016 1.87825 1.91228 1.90313 1.95086 1.90921 1.90088 1.88703 1.93919 1.88643 1.87061 1.91511 1.92753 1.92419 1.94052 1.91420 1.84080 1.91198 1.93989 1.91536 1.94029 1.84180 1.91454 1.94182 1.90863 1.91586 2.10600 2.18426 1.99288 2.08142 2.03411 2.16765 2.11314 2.02480 2.14521 2.11523 2.08062 2.08711 2.12299 2.09573 2.06444 1.92654 1.92680 1.95130 1.84385 1.90643 1.90570 2.11479 2.10827 2.05994 2.11581 2.07101 2.09636 2.07483 2.10593 2.10241 2.07474 2.10690 2.10154 2.08001 2.08143 2.12175 1.00856 -1.10871 3.11306 -1.01603 -3.12333 1.09712 1.45613 -0.67683 -2.75608 -2.61377 1.53645 -0.54279 -3.03421 1.13896 -0.93396 1.00527 -1.10475 3.10552 3.03374 0.94467 -1.14068 -1.00946 -3.09854 1.09930 3.11017 0.03537 -1.49048 0.61166 2.68541 1.58988 -2.59117 -0.51742 3.09554 -0.05636 0.02308 -3.12882 0.00354 3.13683 -3.10344 1.09466 -1.03003 -0.93794 -3.02303 1.13546 1.10104 -0.98405 -3.10874 -1.00861 1.10996 -3.05361 1.12001 -3.04461 -0.92500 -3.11114 -0.99258 1.12704 1.02145 3.06877 -1.09516 3.10680 -1.12907 0.99019 -1.11734 0.92998 3.04923 -3.11277 0.02635 0.03967 -3.10440 -0.00753 -3.12622 3.13675 0.01806 1.00648 -1.02560 3.13241 -2.13773 2.11338 -0.01180 -0.01620 3.10241 3.13428 -0.03029 2.88948 -0.24430 -0.26058 2.88882 -3.13865 -0.01799 -0.00473 3.11593 3.13760 -0.00418 0.00356 -3.13822 0.00202 3.13704 -3.11920 0.01582 0.00029 3.13700 -3.14111 -0.00440 -3.14073 0.00201 0.00743 -3.13302 3.13958 -0.00316 0.00286 -3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001564 0.000287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.291233e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 11 12 13 7 8 9 6 10 13 15 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 16 18 16 17 36 19 20 37 38 39 21 40 22 41 23 42 23 43 1.8224 1.4734 1.4723 1.2732 1.4775 1.4874 1.4859 1.3714 1.4807 1.431 1.3511 1.5489 1.1161 1.1059 1.5374 1.1187 1.1053 1.5379 1.1063 1.1189 1.1002 1.1012 1.1114 1.1024 1.1026 1.1115 1.4705 1.3848 1.5048 1.444 1.4879 1.0943 1.4214 1.4231 1.1056 1.1056 1.1025 1.4114 1.0946 1.4079 1.0934 1.4071 1.0936 1.4099 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 7 7 8 6 6 10 5 4 4 4 10 10 24 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 7 7 30 2 2 2 8 8 32 2 2 2 9 9 34 3 3 5 13 13 16 6 6 16 14 14 15 15 15 19 14 14 14 37 37 38 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 8 9 9 10 13 13 15 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 5 14 14 16 18 18 16 17 17 15 36 36 19 20 20 37 38 39 38 39 39 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 109.623 113.2276 113.6204 110.2763 114.7719 126.445 118.6766 117.7778 110.5096 112.3749 108.8879 109.1633 108.1542 107.6212 109.8782 110.9904 109.6612 109.2106 109.4431 107.6151 109.5663 109.0421 111.7755 109.3897 108.9116 108.1177 111.105 108.0843 107.1779 109.7287 110.4401 110.2489 111.1837 109.6755 105.4701 109.5488 111.1469 109.7423 111.1708 105.527 109.6949 111.2578 109.3563 109.7712 120.6625 125.1494 114.1852 119.2553 116.5481 124.1964 121.0744 116.0128 122.911 121.1938 119.2109 119.5823 121.6377 120.0766 118.2842 110.3822 110.3978 111.8009 105.6451 109.2285 109.1912 121.1684 120.7956 118.0255 121.227 118.66 120.113 118.8789 120.66 120.46 118.8741 120.7163 120.4089 119.177 119.2562 121.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 3 3 5 5 13 13 18 18 13 13 13 16 16 16 6 6 17 17 6 6 16 16 15 15 20 20 15 15 19 19 17 17 40 40 17 17 41 41 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 32 33 9 34 35 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 15 15 7 30 31 7 30 31 3 14 3 14 16 17 5 30 31 5 30 31 5 30 31 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 16 18 16 18 15 36 15 36 37 38 39 37 38 39 14 36 14 36 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 1 22 1 22 1 21 1 57.7857 -63.5254 178.3636 -58.2135 -178.953 62.8606 83.4354 -38.7732 -157.9066 -149.7462 88.0452 -31.0882 -173.8421 65.262 -53.507 57.5949 -63.301 177.9301 173.8159 54.1193 -65.3614 -57.8355 -177.5321 62.9873 178.1964 2.024 -85.4021 35.0408 153.8587 91.0888 -148.4684 -29.6504 177.3608 -3.2292 1.3223 -179.2676 0.2065 179.7217 -177.8166 62.7179 -59.0205 -53.7423 -173.2078 65.0538 63.0798 -56.3857 -178.1241 -57.7874 63.5979 -174.9571 64.1744 -174.4404 -52.9953 -178.2545 -56.8693 64.5758 58.5233 175.8263 -62.7492 178.0066 -64.6905 56.7341 -64.0201 53.2829 174.7074 -178.3461 1.5163 2.2745 -177.8631 -0.432 -179.1161 179.7168 1.0327 57.7101 -58.7194 179.5137 -122.435 121.1355 -0.6314 -0.9303 177.749 179.5888 -1.7319 165.5418 -14.01 -14.9528 165.4953 -179.8288 -1.0286 -0.2691 178.5311 179.7691 -0.2411 0.2023 -179.8078 0.1152 179.7384 -178.7173 0.9059 0.0165 179.737 -179.9732 -0.2527 -179.9523 0.1141 0.4237 -179.5099 179.8874 -0.179 0.166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.65379999999976 AuxInfo=1/0/N:18,19,20,21,22,7,10,8,9,11,12,16,14,17,23,15,13,1,6,4,5,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:43ClOO1NNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s15;s14;s17;s17;s19;s20;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.909180 0.000000 10.242927 7.024884 0.000000 10.365481 2.904205 4.625919 0.000000 8.188275 6.656409 2.344537 3.796824 0.000000 6.828009 7.331089 3.626895 4.430607 1.370969 0.000000 9.309991 4.314134 3.617150 1.477408 2.497819 3.122990 0.000000 11.714921 2.483628 4.553402 1.487640 4.483731 5.421607 2.475772 0.000000 10.511279 2.483727 5.931157 1.485840 4.927827 5.297488 2.475807 2.439677 0.000000 9.043961 5.297512 2.801862 2.489464 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3.290713 4.443463 1.111376 2.685037 6.540457 7.997992 8.056474 8.624898 9.057724 8.911373 10.405071 8.862450 11.425202 10.027495 11.237548 4.624855 4.820428 3.098604 2.485030 4.086321 4.000235 4.439668 4.096677 0.000000 13.912752 2.062208 6.160264 3.440405 6.564677 7.590739 4.652015 2.191270 3.851578 5.243313 1.102435 3.333762 6.886322 8.332640 8.809712 9.153213 9.949324 9.016194 11.209907 9.960528 12.327435 11.192126 12.301425 4.770718 5.498659 2.483988 2.554817 4.892368 4.088562 5.577823 4.754871 1.810595 0.000000 12.288460 2.062179 7.852460 3.437498 7.078971 7.466053 4.656460 3.853050 2.193236 5.832116 3.334773 1.102603 7.970056 9.227121 8.690449 9.516348 9.334541 10.322351 10.548874 8.956647 11.325969 9.846479 10.990602 5.139178 4.658983 4.095180 4.894070 2.557481 2.483348 5.791528 6.137300 3.669785 4.113089 0.000000 11.721571 2.122803 7.136322 2.737537 6.236271 6.647471 4.080721 3.274905 2.175690 4.851766 2.679519 1.111537 7.230016 8.554761 7.963864 8.844014 8.640849 9.713572 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7.477180 8.248379 8.429638 4.961052 6.062301 6.686644 6.381565 8.213151 7.819639 6.139232 5.139307 8.806294 8.702469 10.091487 9.643866 3.555085 1.761852 0.000000 9.241861 10.607944 3.980697 7.987655 4.604996 4.906085 6.634778 8.221831 9.054883 5.940981 9.708892 10.413045 3.476210 2.170791 4.134897 2.695372 5.161360 1.102512 5.176582 6.496760 6.488230 7.588127 7.564913 6.140443 6.861309 8.129871 7.641198 9.127536 9.027241 6.651926 5.995171 9.957073 10.095651 11.236629 10.653605 2.462362 1.800244 1.799803 0.000000 4.947463 11.174593 6.333269 8.324139 5.025291 4.089811 6.895142 9.257724 8.956600 6.390197 10.667340 10.407563 5.122151 4.046017 2.781548 2.726790 2.193519 4.821691 1.094560 3.444637 2.154475 3.921088 3.408668 6.859115 6.432050 9.364970 9.042316 8.494862 9.065072 6.584245 7.107445 10.771957 11.428660 11.017109 10.496203 2.098119 5.654354 5.450301 4.404512 0.000000 4.969599 8.525523 6.048570 5.834053 3.731419 2.453765 4.857470 7.104880 6.356604 4.245635 8.136968 7.495238 4.926777 5.043717 2.713126 4.134246 2.171073 6.509468 3.429186 1.093433 3.919982 2.173162 3.422024 5.532501 4.234500 7.646744 7.045319 5.660445 6.929868 3.712861 5.191418 7.914217 9.109047 8.115817 7.221719 4.715546 6.987528 7.124629 6.812277 4.347516 0.000000 2.922750 12.776471 8.662773 9.992595 7.031576 5.840603 8.666165 11.119720 10.415819 8.233262 12.426474 11.805702 7.410672 6.464067 4.720405 5.096896 3.459445 7.290263 2.182219 3.920143 1.093593 3.447296 2.176195 8.803595 7.992641 11.303443 11.016050 9.743692 10.586614 8.182808 9.076863 12.448737 13.293209 12.293143 11.800053 4.529547 8.075668 7.930552 6.815583 2.483515 5.013549 0.000000 2.926529 10.556962 8.483394 8.058020 6.198634 4.861093 7.173401 9.426165 8.303335 6.731688 10.358439 9.356260 7.302478 7.154664 4.700900 5.990312 3.459420 8.524772 3.920711 2.179852 3.446658 1.093754 2.178374 7.835247 6.377198 9.948469 9.471259 7.417401 8.842487 6.140024 7.696682 10.101284 11.384203 9.791391 9.029201 6.210814 9.084952 9.185035 8.592291 5.014735 2.515209 4.346196 0.000000 0.3373407 0.0906442 0.0731276 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= 258 258 258 258 259 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 16653 NPrTT= 83978 LenC2= 13343 LenP2D= 41179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.08D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 255 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1432.77067480559 -1432.13422906395 0.636445741641 -1432.73127813257 -0.597049068615 -1433.14196150051 -0.410683367944 -1433.14284750266 -0.000886002146 -1433.18127466036 -0.038427157705 -1433.18243900310 -0.001164342737 -1433.18261721856 -0.000178215462 -1433.18266041111 -0.000043192543 -1433.18266941881 -0.000009007706 -1433.18275446468 -0.000085045873 -1433.18274355163 0.000010913057 -1433.18275550755 -0.000011955922 -1433.18275575814 -0.000000250590 -1433.18275588379 -0.000000125649 -1433.18275591690 -0.000000033112 -1433.18275591795 -0.000000001045 -1433.18275591808 -0.000000000136 -1433.18275591799 0.000000000088 -1433.18275592 19 1.427199273721e+03 -7.184908968012e+03 2.411861057208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.87248904e-01 4.23570845e-01 1.95347094e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000022825 -0.000016324 0.000006232 0.000013127 0.000004864 0.000006098 0.007745644 0.005256739 -0.001053496 -0.000031818 -0.000147145 -0.000051917 -0.000560854 -0.001501115 -0.000162077 -0.000384999 -0.000152734 -0.000135650 0.000137420 0.000285307 0.000027403 -0.000029076 -0.000001525 -0.000088528 0.000073350 0.000096215 0.000104160 0.000064018 0.000074452 0.000046031 0.000011582 -0.000000598 0.000014740 -0.000006435 0.000000154 0.000007522 -0.005717462 -0.003297150 0.001193898 -0.001418450 -0.000180206 0.000263405 0.000277555 -0.000268015 -0.000069211 0.000054728 0.000354508 -0.000014449 0.000059715 0.000012072 -0.000033951 -0.000019803 -0.000065801 -0.000009855 0.000036390 0.000021347 0.000072523 0.000001058 0.000016698 -0.000092272 -0.000019962 -0.000042973 0.000004087 -0.000024473 -0.000005553 0.000013472 0.000003423 0.000028004 0.000006742 -0.000086711 -0.000088355 0.000136756 0.000000399 -0.000077602 -0.000167244 -0.000005621 -0.000010833 0.000016213 0.000012368 0.000006706 -0.000001868 0.000004801 -0.000000203 0.000008312 0.000000180 0.000014257 -0.000001923 -0.000119761 -0.000172886 0.000235965 -0.000037338 -0.000200421 -0.000273456 -0.000007308 -0.000019213 0.000008952 -0.000000489 0.000003059 -0.000019018 -0.000008584 -0.000008128 -0.000003297 0.000004062 0.000007939 -0.000001491 -0.000052191 0.000001815 -0.000011328 0.000010928 0.000036694 -0.000027153 -0.000000060 0.000030515 0.000043268 0.000039708 -0.000008680 -0.000028845 0.000007094 0.000003941 0.000019980 0.000003712 0.000013858 0.000006183 -0.000003673 -0.000000640 0.000003412 -0.000003371 -0.000003046 0.000001677 0.007745644 0.001039549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.18307313095 -1433.18308978522 -0.000016654272 -1433.18308980019 -0.000000014973 -1433.18308982961 -0.000000029422 -1433.18308985758 -0.000000027964 -1433.18308986371 -0.000000006130 -1433.18308986379 -0.000000000080 -1433.18308986382 -0.000000000027 -1433.18308986 8 1.427169009900e+03 -7.181218681428e+03 2.410066747306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710074 -18.757281 -18.742503 -14.094494 -14.057886 -13.998597 -10.010759 -9.977580 -9.969465 -9.950120 -9.940842 -9.940696 -9.939051 -9.938806 -9.937976 -9.932222 -9.931880 -9.930408 -9.929908 -9.924954 -9.924752 -9.921778 -9.907072 -9.189087 -7.014814 -7.001191 -7.000741 -0.982888 -0.933495 -0.930693 -0.845015 -0.823525 -0.806812 -0.769313 -0.762061 -0.707257 -0.701322 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74383 1.22402 0.97461 1.01034 1.08831 0.92837 1.79068 1.79450 1.80234 0.22828 0.22795 0.22777 0.76929 0.81828 0.91345 0.73389 0.80391 0.97265 1.13243 0.85935 0.95020 0.90149 1.12536 1.06565 1.20911 0.36653 0.25436 0.38242 1.13252 0.85918 0.97189 0.86078 1.09866 1.21981 1.05734 0.27719 0.39875 0.39665 1.15938 0.83093 0.82848 0.74894 0.89838 0.97001 1.14563 0.05957 0.11861 0.33630 1.15935 0.83084 0.83889 0.73230 0.95159 0.96923 1.10151 0.11586 0.10015 0.39740 1.15991 0.83000 0.89844 0.81087 0.87708 1.10236 0.88060 -0.02562 0.24251 0.26390 1.17434 0.81419 0.73551 0.62485 0.82241 0.92738 0.88244 0.05699 0.17831 0.12781 1.17432 0.81420 0.73419 0.61291 0.83595 0.86266 0.93948 0.04316 0.11722 0.20367 1.17434 0.81420 0.73481 0.60824 0.90895 0.85875 0.86584 0.12550 0.11220 0.14784 1.17433 0.81410 0.74030 0.63057 0.79567 0.92789 0.91223 0.08763 0.16705 0.12880 1.17441 0.81415 0.74449 0.61409 0.91601 0.82608 0.84436 0.14424 0.11090 0.13108 1.17441 0.81414 0.74462 0.61097 0.79512 0.83536 0.95543 0.07828 0.11872 0.18594 1.17447 0.81393 0.78413 0.25754 0.90660 0.82250 0.78207 0.08323 0.06806 0.17678 1.17442 0.81389 0.75863 0.41503 0.89864 0.92382 0.74770 -0.10635 -0.10655 0.19730 1.17431 0.81389 0.76117 0.41396 0.87216 0.91608 0.80701 -0.04077 0.02828 0.22200 1.17436 0.81390 0.75152 0.55111 0.94342 0.91145 0.76949 0.15114 0.06257 0.23514 1.17435 0.81388 0.75421 0.44940 0.88925 0.90433 0.81245 -0.12510 -0.15387 0.10908 1.17417 0.81432 0.72388 0.73676 0.94157 0.86204 0.93579 0.21618 0.14497 0.23487 1.17437 0.81401 0.75094 0.56043 0.89158 0.92523 0.79830 0.05897 0.17611 0.21221 1.17438 0.81401 0.75385 0.55974 0.92583 0.89554 0.78957 0.16469 0.05905 0.21862 1.17437 0.81406 0.75165 0.52977 0.92537 0.88663 0.80668 0.17655 -0.04589 0.20884 1.17438 0.81406 0.75231 0.53281 0.88071 0.93924 0.79771 -0.03970 0.17972 0.18883 1.17451 0.81397 0.75205 0.64394 0.81966 0.86164 0.84781 -0.00009 0.00095 0.19353 0.51165 0.27000 0.51453 0.26153 0.50927 0.29099 0.51444 0.26837 0.51414 0.27363 0.50979 0.29653 0.51070 0.24329 0.50915 0.23785 0.51213 0.29523 0.51559 0.26814 0.51571 0.27029 0.51192 0.29647 0.51511 0.24904 0.50328 0.24295 0.50324 0.24396 0.51070 0.27192 0.51738 0.25779 0.51122 0.21211 0.51155 0.23185 0.51138 0.23152 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 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.052478 -0.246886 -0.272759 -0.096215 -0.197128 -0.040048 -0.344236 -0.337744 -0.350682 -0.378573 -0.319796 -0.313001 0.130695 0.283475 0.031917 -0.364100 0.372020 -0.784572 -0.362161 -0.355299 -0.228042 -0.220064 -0.107989 0.218353 0.223941 0.199734 0.217188 0.212229 0.193678 0.246011 0.253001 0.192638 0.216269 0.213995 0.191613 0.235848 0.253771 0.252806 0.217383 0.224830 0.276677 0.256600 0.257099 0.00000 -9.09445807e-01 4.14627184e-01 1.63614836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3116 1.0539 0.4159 2.5743 -166.8945 -140.3007 -142.4000 -14.5963 -4.5454 4.1196 -17.0295 9.5644 7.4651 -14.5963 -4.5454 4.1196 -19.9886 61.9268 -22.8772 12.5227 137.3438 -20.4043 42.8650 22.8888 -1.4459 -15.5321 -15533.5259 -3723.7865 -440.6402 -428.5057 -206.3768 -688.8468 226.0508 170.0497 184.4420 -3092.3946 -2354.9492 -711.9021 125.2328 126.8547 -172.2475 0 -1433.1830899 8.542E-9 5.162E-6 -12.6609804,7.1108721,5.5501083,-10.8519744,-3.3794066,3.0628536 C01 [X(C17H20Cl1N3O2)] -0.9094458 0.4146272 0.1636148 @ -0.000006172 0.000007282 -0.000004462 -0.000002138 -0.000004250 0.000003183 0.000020697 0.000015539 -0.000002945 0.000005246 -0.000011511 -0.000000775 0.000004754 -0.000004357 -0.000002391 -0.000008888 0.000001836 0.000003315 -0.000010868 0.000003106 -0.000002575 -0.000003951 -0.000002113 0.000002167 -0.000005377 0.000004452 0.000001785 -0.000005181 -0.000003931 0.000008428 0.000000580 -0.000004962 0.000004219 -0.000002773 -0.000006550 0.000001867 0.000006017 -0.000001770 -0.000001050 -0.000020777 -0.000004382 -0.000001815 0.000005132 -0.000006936 -0.000014746 0.000005233 0.000006428 0.000004028 0.000002023 0.000004803 0.000001218 0.000006922 0.000000773 -0.000009193 0.000000391 0.000002981 -0.000003918 -0.000001257 0.000004805 -0.000000452 -0.000002022 0.000005506 -0.000004235 -0.000004090 0.000004664 -0.000002828 0.000000663 0.000005982 -0.000003699 0.000000561 -0.000002819 0.000003310 0.000002633 -0.000001469 0.000001636 0.000001211 -0.000005482 0.000001514 0.000000453 -0.000003727 0.000003198 -0.000002387 -0.000003212 0.000000458 -0.000002073 -0.000004888 0.000002841 0.000002712 0.000000415 0.000000135 0.000003680 -0.000002742 0.000000772 -0.000000573 -0.000004135 0.000003260 0.000001725 -0.000006416 0.000002960 -0.000004404 -0.000004988 0.000002542 -0.000002329 -0.000005020 0.000001674 0.000003112 0.000005437 0.000000169 0.000009426 -0.000000108 0.000003911 0.000001160 0.000002397 0.000006688 0.000004336 0.000002961 -0.000000480 -0.000000097 0.000003701 -0.000002007 0.000000048 0.000002829 -0.000001512 -0.000001339 0.000005053 -0.000003692 -0.000002020 0.000004816 -0.000002502 313.65379999999976 AuxInfo=1/0/N:18,19,20,21,22,7,10,8,9,11,12,16,14,17,23,15,13,1,6,4,5,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:43ClOO1NNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s15;s14;s17;s17;s19;s20;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000207186 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:18,19,20,21,22,7,10,8,9,11,12,16,14,17,23,15,13,1,6,4,5,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:43ClOO1NNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s15;s14;s17;s17;s19;s20;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13685.inp" -scrdir="/scratch/" chk=000207186-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 000207186 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000051 0.083586 0.026278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.463201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.7998067513 278 644 278 88 88 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 0 313.65379999999976 AuxInfo=1/0/N:18,19,20,21,22,7,10,8,9,11,12,16,14,17,23,15,13,1,6,4,5,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:43ClOO1NNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s15;s14;s17;s17;s19;s20;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.101751 0.000000 10.249366 6.874478 0.000000 10.513410 2.903166 4.488478 0.000000 8.186957 6.654607 2.350955 3.795045 0.000000 6.826516 7.390324 3.634686 4.490873 1.371380 0.000000 9.435683 4.316045 3.482222 1.477503 2.498638 3.190309 0.000000 11.840985 2.484209 4.404485 1.487360 4.485468 5.473143 2.475609 0.000000 10.725807 2.483575 5.783402 1.485902 4.929388 5.373194 2.479963 2.439659 0.000000 9.046781 5.298232 2.798420 2.487073 1.480743 2.403123 1.548853 3.211610 3.769731 0.000000 12.921178 1.473371 5.823185 2.476019 5.857901 6.769201 3.815696 1.537350 2.872090 4.470391 0.000000 11.916701 1.472317 6.909723 2.470514 6.195893 6.685112 3.815222 2.868080 1.537853 4.876565 2.407394 0.000000 8.985328 7.293266 1.273180 4.605784 1.430988 2.501995 3.340568 4.918923 5.808586 2.504780 6.371885 7.069647 0.000000 8.396624 8.681823 2.437020 5.946565 2.436038 2.858874 4.578905 6.343394 7.038433 3.808108 7.817889 8.381892 1.470501 0.000000 6.136793 8.650676 4.121516 5.752016 2.330954 1.351139 4.370878 6.672277 6.580334 3.649924 8.032171 7.953003 2.851796 2.464643 0.000000 7.037858 9.247669 3.654282 6.393106 2.735708 2.434120 4.962893 7.061018 7.340042 4.215185 8.509947 8.736777 2.463839 1.384828 1.444037 0.000000 4.649036 9.570707 5.606310 6.714446 3.672780 2.408870 5.407198 7.806366 7.344430 4.806317 9.089426 8.696877 4.338554 3.839519 1.487866 2.575604 0.000000 9.510058 9.595566 2.892375 7.031252 3.804931 4.362739 5.734843 7.181603 8.155911 5.034308 8.656029 9.467966 2.530796 1.504824 3.875753 2.554350 5.129875 0.000000 4.105542 10.830922 6.516269 7.985717 4.858436 3.710954 6.623808 9.041996 8.558267 6.102936 10.377380 9.960673 5.253927 4.412702 2.540239 3.034470 1.421402 5.432827 0.000000 4.105064 9.392162 6.384606 6.645127 4.175066 2.809584 5.531370 7.888028 7.142791 4.963715 9.012744 8.371726 5.170468 4.977978 2.522183 3.845949 1.423137 6.365198 2.441871 0.000000 2.793055 11.798908 7.894526 9.011717 6.114240 4.866485 7.718656 10.168222 9.453736 7.254412 11.440545 10.815077 6.626405 5.821529 3.836805 4.440747 2.467575 6.815786 1.411373 2.826585 0.000000 2.796523 10.481182 7.782388 7.836719 5.579885 4.212027 6.794451 9.146777 8.182139 6.316213 10.206921 9.358613 6.557013 6.261118 3.822306 5.031710 2.466810 7.582335 2.826983 1.407939 2.458599 0.000000 1.822415 11.623361 8.428459 8.928172 6.394244 5.045284 7.773755 10.196644 9.269403 7.325356 11.345929 10.527055 7.163422 6.595121 4.314391 5.250376 2.826623 7.756090 2.426925 2.426378 1.407051 1.409921 0.000000 9.872056 4.635516 3.037253 2.164319 2.700353 3.564715 1.116136 2.632248 3.010237 2.186243 4.122738 4.369626 3.079476 4.259665 4.526244 4.829433 5.683608 5.221481 6.757570 6.051235 7.936097 7.336477 8.170372 0.000000 8.604725 4.799999 4.232867 2.112805 2.754372 2.954593 1.105908 3.388196 2.533295 2.165495 4.578039 3.992020 3.799918 4.803614 4.077224 4.892011 4.870869 6.081501 6.062658 4.869405 7.041358 6.033999 7.011026 1.793354 0.000000 12.205533 2.771648 4.452262 2.157716 4.834498 5.855369 2.802193 1.118685 2.738605 3.785308 2.178687 3.304823 5.056704 6.400661 6.940010 7.190547 8.112279 7.101422 9.249445 8.329593 10.409614 9.592467 10.545529 2.519741 3.651128 0.000000 11.865607 3.431968 3.695838 2.130766 4.099573 5.244295 2.684960 1.105295 3.400367 2.886246 2.171721 3.860045 4.360260 5.821022 6.402998 6.659438 7.641739 6.568880 8.878193 7.814299 10.069774 9.135723 10.165301 2.790910 3.748684 1.794853 0.000000 9.847686 3.431652 6.164098 2.122396 4.898206 5.053829 2.686030 3.396491 1.106332 3.876669 3.861995 2.172245 5.959794 7.068643 6.229027 7.158808 6.793614 8.308714 7.997015 6.442862 8.772785 7.370540 8.478500 3.388104 2.288039 3.751799 4.232782 0.000000 11.077838 2.765494 5.895443 2.166434 5.283246 5.770356 2.820353 2.747452 1.118918 4.305060 3.306986 2.175404 5.981371 7.138345 6.860583 7.492856 7.657700 8.147354 8.764722 7.600582 9.687287 8.637586 9.613971 2.946576 2.843346 2.571091 3.762531 1.801623 0.000000 8.660699 5.453022 3.773826 2.759914 2.101060 2.501373 2.181709 3.703507 3.900595 1.100203 4.699606 4.847648 3.347110 4.499524 3.827333 4.662190 4.740234 5.819030 6.127718 4.596545 7.145448 5.872966 7.018376 3.095331 2.470074 4.469579 3.459638 3.805997 4.653149 0.000000 9.999745 5.230847 2.388914 2.741820 2.090064 3.267504 2.191539 2.940706 4.196364 1.101190 4.151608 5.102113 2.569158 4.001269 4.389760 4.692016 5.657424 4.995083 6.913134 5.900052 8.122778 7.270902 8.257669 2.558847 3.086388 3.557883 2.264519 4.540471 4.710870 1.806014 0.000000 12.778823 2.123353 6.069004 2.753648 5.902603 6.745879 4.092292 2.177616 3.290713 4.443463 1.111376 2.685037 6.540458 7.997993 8.056474 8.624898 9.057725 8.911374 10.405071 8.862450 11.425203 10.027496 11.237548 4.624855 4.820428 3.098605 2.485031 4.086321 4.000236 4.439668 4.096678 0.000000 13.912752 2.062208 6.160265 3.440405 6.564678 7.590740 4.652015 2.191270 3.851578 5.243313 1.102436 3.333762 6.886322 8.332640 8.809712 9.153214 9.949325 9.016195 11.209908 9.960529 12.327435 11.192127 12.301424 4.770718 5.498660 2.483988 2.554817 4.892369 4.088563 5.577823 4.754872 1.810595 0.000000 12.288460 2.062180 7.852460 3.437498 7.078971 7.466053 4.656459 3.853049 2.193236 5.832116 3.334772 1.102603 7.970055 9.227121 8.690449 9.516348 9.334541 10.322351 10.548873 8.956647 11.325969 9.846479 10.990601 5.139177 4.658983 4.095180 4.894070 2.557481 2.483347 5.791527 6.137300 3.669785 4.113089 0.000000 11.721571 2.122802 7.136323 2.737537 6.236272 6.647472 4.080721 3.274905 2.175690 4.851766 2.679519 1.111536 7.230016 8.554762 7.963864 8.844014 8.640849 9.713573 9.966198 8.179059 10.769423 9.125878 10.374771 4.842585 4.239542 3.988325 4.073125 2.481387 3.094982 4.588786 5.072095 2.475433 3.668012 1.811185 0.000000 6.798234 10.314152 4.566406 7.465245 3.829174 3.411349 6.021438 8.131556 8.366449 5.308221 9.592166 9.786651 3.459108 2.143481 2.200704 1.094340 2.808677 2.779838 2.731051 4.197859 4.070475 5.175157 5.103370 5.840833 5.890793 8.216746 7.727562 8.146414 8.475305 5.721534 5.769611 9.718613 10.221677 10.537201 9.905012 0.000000 10.201090 9.726812 2.852943 7.254048 4.121712 4.839909 6.078643 7.256943 8.499824 5.201987 8.657520 9.707656 2.799258 2.155426 4.504605 3.283123 5.797645 1.105639 6.198661 6.942276 7.568742 8.190461 8.444034 5.625974 6.570255 7.251814 6.504972 8.731520 8.568721 5.952619 4.949400 8.841809 8.939652 10.628869 9.890483 3.558402 0.000000 10.185041 9.310093 2.849377 6.912666 4.147420 4.851852 5.663470 6.931773 7.966555 5.222066 8.420912 9.279785 2.806771 2.155601 4.502449 3.276301 5.789181 1.105608 6.092739 7.015109 7.477180 8.248379 8.429637 4.961052 6.062301 6.686644 6.381565 8.213150 7.819639 6.139232 5.139307 8.806294 8.702469 10.091486 9.643866 3.555085 1.761851 0.000000 9.241861 10.607945 3.980696 7.987655 4.604996 4.906085 6.634779 8.221831 9.054883 5.940981 9.708892 10.413046 3.476210 2.170791 4.134897 2.695372 5.161359 1.102511 5.176582 6.496761 6.488230 7.588128 7.564913 6.140444 6.861309 8.129872 7.641198 9.127537 9.027241 6.651927 5.995172 9.957074 10.095652 11.236629 10.653605 2.462363 1.800243 1.799803 0.000000 4.947464 11.174594 6.333269 8.324139 5.025291 4.089810 6.895142 9.257724 8.956600 6.390197 10.667340 10.407564 5.122151 4.046016 2.781548 2.726789 2.193519 4.821691 1.094560 3.444637 2.154475 3.921088 3.408668 6.859116 6.432050 9.364971 9.042316 8.494862 9.065072 6.584245 7.107445 10.771957 11.428661 11.017109 10.496204 2.098119 5.654353 5.450301 4.404512 0.000000 4.969599 8.525523 6.048571 5.834053 3.731419 2.453765 4.857470 7.104880 6.356603 4.245635 8.136968 7.495238 4.926778 5.043717 2.713127 4.134246 2.171074 6.509469 3.429186 1.093433 3.919982 2.173162 3.422023 5.532501 4.234500 7.646745 7.045319 5.660444 6.929867 3.712860 5.191418 7.914217 9.109047 8.115816 7.221719 4.715547 6.987527 7.124629 6.812277 4.347517 0.000000 2.922749 12.776471 8.662773 9.992595 7.031575 5.840603 8.666165 11.119720 10.415819 8.233262 12.426474 11.805702 7.410672 6.464067 4.720405 5.096896 3.459444 7.290263 2.182219 3.920143 1.093593 3.447295 2.176195 8.803595 7.992640 11.303444 11.016050 9.743692 10.586613 8.182807 9.076863 12.448737 13.293209 12.293142 11.800053 4.529547 8.075667 7.930553 6.815584 2.483515 5.013549 0.000000 2.926529 10.556963 8.483395 8.058021 6.198635 4.861093 7.173402 9.426166 8.303336 6.731688 10.358440 9.356260 7.302479 7.154665 4.700901 5.990312 3.459421 8.524772 3.920711 2.179852 3.446658 1.093755 2.178374 7.835247 6.377199 9.948470 9.471259 7.417401 8.842487 6.140025 7.696682 10.101284 11.384203 9.791391 9.029202 6.210814 9.084952 9.185035 8.592292 5.014735 2.515209 4.346195 0.000000 C17H20ClN3O2 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 0 313.65379999999976 AuxInfo=1/0/N:18,19,20,21,22,7,10,8,9,11,12,16,14,17,23,15,13,1,6,4,5,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1/rA:43ClOO1NNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s15;s14;s17;s17;s19;s20;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3373407 0.0906442 0.0731276 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= 16653 NPrTT= 83978 LenC2= 13343 LenP2D= 41179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.08D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 255 255 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1432.77021460798 -1432.12470157501 0.645513032963 -1432.72545724669 -0.600755671673 -1433.14439158059 -0.418934333907 -1433.14616079313 -0.001769212535 -1433.18190044951 -0.035739656379 -1433.18299611370 -0.001095664196 -1433.18315899357 -0.000162879866 -1433.18319957452 -0.000040580955 -1433.18320767966 -0.000008105133 -1433.18306106928 0.000146610383 -1433.18304410064 0.000016968635 -1433.18306251462 -0.000018413985 -1433.18306298802 -0.000000473392 -1433.18306316448 -0.000000176461 -1433.18306320869 -0.000000044213 -1433.18306321011 -0.000000001417 -1433.18306321025 -0.000000000140 -1433.18306321026 -0.000000000018 -1433.18306321 19 1.427169057718e+03 -7.181218786825e+03 2.410066859145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873863. 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= 38781 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= 1.67D-14 1.00D-09 XBig12= 7.69D+02 1.40D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.65D+02 3.30D+00. 129 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.06D-01 1.09D-01. 129 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.62D-04 3.60D-03. 91 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.41D-07 2.61D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.84D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.000 46.800 251.359 -19.233 14.868 131.243 596.654 110.314 466.703 -53.819 48.819 230.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4245.100S 2017-12-11T23:14:14.000+01:00 -100.71007 -18.75727 -18.74250 -14.09449 -14.05789 -13.99861 -10.01076 -9.97758 -9.96946 -9.95012 -9.94085 -9.94069 -9.93905 -9.93880 -9.93797 -9.93222 -9.93188 -9.93040 -9.92992 -9.92495 -9.92475 -9.92178 -9.90707 -9.18909 -7.01481 -7.00119 -7.00074 -0.98289 -0.93349 -0.93068 -0.84501 -0.82352 -0.80681 -0.76931 -0.76206 -0.70726 -0.70132 -0.69857 -0.68212 -0.66381 -0.63653 -0.60534 -0.58780 -0.58676 -0.57173 -0.54900 -0.54859 -0.50484 -0.50132 -0.48639 -0.46277 -0.44407 -0.43328 -0.43163 -0.42734 -0.42552 -0.42329 -0.41997 -0.41216 -0.39857 -0.39524 -0.39020 -0.38358 -0.37659 -0.36825 -0.36763 -0.36439 -0.35541 -0.35045 -0.34479 -0.34233 -0.33501 -0.33293 -0.32915 -0.32469 -0.31443 -0.30004 -0.29813 -0.27764 -0.27571 -0.26724 -0.25567 -0.24982 -0.23920 -0.21081 -0.20521 -0.20096 -0.17313 -0.10471 -0.07910 -0.05846 -0.02140 -0.02069 0.04781 0.04921 0.07239 0.07601 0.07923 0.08907 0.09223 0.09637 0.09841 0.10125 0.10885 0.11476 0.12051 0.12890 0.13206 0.13383 0.13746 0.14217 0.14587 0.15094 0.15507 0.15651 0.16020 0.16261 0.16875 0.17518 0.17850 0.18163 0.18887 0.19496 0.20080 0.20731 0.20834 0.21012 0.21414 0.21725 0.22541 0.23286 0.23770 0.24339 0.24958 0.25431 0.25886 0.26452 0.27100 0.28347 0.28922 0.29239 0.29961 0.30650 0.30820 0.31404 0.32001 0.32294 0.32580 0.33374 0.33800 0.34447 0.34944 0.35370 0.35594 0.36324 0.36513 0.36921 0.37470 0.37654 0.38403 0.38772 0.39214 0.39698 0.40545 0.41014 0.41376 0.42532 0.42659 0.43655 0.44457 0.44979 0.45979 0.46072 0.47738 0.48459 0.48953 0.49521 0.50543 0.51610 0.52150 0.53230 0.54772 0.56403 0.58441 0.60533 0.60947 0.62518 0.62627 0.62894 0.66048 0.66972 0.67609 0.68319 0.68860 0.71296 0.73077 0.74298 0.76482 0.78385 0.78827 0.80047 0.82571 0.84422 0.85006 0.86475 0.87361 0.87721 0.89401 0.90198 0.91476 0.91851 0.92883 0.93601 0.94173 0.96057 0.96172 0.97795 0.98700 0.99171 1.00298 1.02608 1.04127 1.05497 1.05942 1.06741 1.08434 1.08915 1.10979 1.11885 1.12314 1.13495 1.13968 1.14681 1.17529 1.18551 1.19740 1.20073 1.23271 1.24255 1.27000 1.29383 1.30623 1.32028 1.38076 1.44831 1.46116 1.48358 1.52739 1.56170 1.70605 1.72643 5.86788 5.89968 5.90279 8.80205 22.25587 22.41123 22.46199 22.49916 22.53503 22.55061 22.55243 22.58070 22.58555 22.59589 22.61630 22.64329 22.65125 22.68207 22.69415 22.73495 22.76660 31.44025 31.52773 31.54860 41.52414 41.56767 217.70396 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 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.052516 -0.246880 -0.272764 -0.096167 -0.197052 -0.040111 -0.344152 -0.337974 -0.350460 -0.378819 -0.319616 -0.313164 0.130801 0.283329 0.031917 -0.364085 0.372012 -0.784537 -0.362138 -0.355205 -0.228092 -0.220056 -0.107912 0.218340 0.223915 0.199767 0.217233 0.212178 0.193623 0.246079 0.253057 0.192595 0.216253 0.214016 0.191637 0.235813 0.253769 0.252799 0.217370 0.224806 0.276679 0.256607 0.257105 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 Cl O O N N N C C C C C C C C C C C C C C C C C -0.052516 -0.246880 -0.272764 -0.096167 -0.197052 -0.040111 0.098103 0.079025 0.055341 0.120317 0.089232 0.092489 0.130801 0.283329 0.031917 -0.128272 0.372012 -0.060598 -0.137332 -0.078526 0.028514 0.037049 -0.107912 0.00000 -8.72216982e-01 4.79210328e-01 1.88629765e-01 3.40000021e+02 4.67998162e+01 2.51358572e+02 -1.92334352e+01 1.48679508e+01 1.31243001e+02 -18.6525 0.0015 0.0021 0.0022 2.7547 3.7371 7.1072 21.5299 25.9407 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 -16.4173 21.2681 25.0504 42.3688 51.4703 65.9028 81.2742 106.5562 107.0873 122.5328 170.4908 195.4105 223.5550 232.7588 241.1841 248.3200 280.5014 284.1076 317.1567 339.3883 357.2720 373.3228 388.8813 400.4081 406.3589 434.1715 445.6218 469.3451 483.9491 503.8266 513.9887 576.2987 592.3504 620.6691 627.6727 633.1309 690.0894 716.6867 746.5505 751.1937 769.7396 795.7643 812.7801 821.7586 841.1250 843.6252 894.0476 895.4773 900.5526 947.7277 952.8333 980.8518 984.2158 999.0166 1000.8767 1028.3761 1033.4946 1042.6660 1046.6102 1052.9595 1073.8599 1076.4274 1090.8535 1105.4769 1114.1206 1131.9272 1140.1919 1187.9121 1190.3402 1194.4699 1207.8212 1242.0646 1251.1024 1271.7167 1285.6755 1297.0728 1298.6669 1311.7930 1322.7921 1328.8024 1334.5622 1349.9490 1361.5977 1369.4564 1372.1686 1384.8949 1391.3344 1396.2330 1402.9587 1437.6189 1443.2699 1444.5139 1449.8885 1451.9290 1461.1685 1461.2256 1473.6214 1479.2276 1488.4773 1572.5280 1579.4359 1600.7754 1629.0449 2869.7308 2877.8213 2900.8191 2954.2250 2958.6732 2986.8433 3029.7901 3037.2247 3041.4438 3056.0538 3064.4669 3080.7141 3085.1112 3102.4715 3130.3269 3142.8454 3151.3168 3159.0176 3172.5539 3178.6648 3.8626 4.3575 3.8992 4.9629 7.3361 3.7077 5.7205 6.6176 4.2741 1.0984 4.6299 3.8001 5.7879 2.6993 2.5690 4.4882 3.9620 4.2497 2.4397 3.2421 4.3506 3.6543 4.0662 2.2571 2.8759 6.3312 8.8945 2.8336 3.9269 3.8212 5.8643 3.0204 3.9594 3.5202 4.9553 4.3733 6.0886 3.6383 5.0847 3.7911 2.9359 1.8492 2.9849 1.3642 1.6049 1.4617 2.3913 1.4888 6.7156 1.8481 2.2937 1.4463 2.2669 3.3212 2.7872 2.2650 2.0171 3.2180 1.6557 1.9358 2.9174 2.4342 2.9236 2.1102 1.5466 2.4983 2.5367 1.3451 1.1525 1.5622 2.0702 1.5084 5.2071 1.2909 1.4073 1.3147 1.3113 1.2523 2.7528 1.3887 1.2567 1.3575 2.8517 1.5184 1.3545 2.8328 1.4345 3.4517 1.3445 1.1860 1.0832 1.0451 1.0855 1.0988 1.0972 1.1375 4.5402 1.1081 2.6469 8.0414 7.5836 6.1143 6.9326 1.0702 1.0696 1.0688 1.0665 1.0666 1.0367 1.0905 1.0905 1.0899 1.0581 1.0957 1.0964 1.0976 1.1010 1.1071 1.0909 1.0893 1.0885 1.0961 1.0973 0.0006 0.0012 0.0014 0.0052 0.0115 0.0095 0.0223 0.0443 0.0289 0.0097 0.0793 0.0855 0.1704 0.0862 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