Gaussian 09 GINC-KIMIK2074 CBGUSER 000292107 EM64L-G09RevD.01 10-Apr-2018 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 341.6638999999997 0 1 AuxInfo=1/0/N:25,21,24,20,18,14,22,10,15,16,13,23,19,9,17,8,11,12,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1/rA:41ClOO1O1NN2N2C3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s3s5;s6s9;s6s11;s8;s2s10;s9;s7s12;s14;s1s16s18;s17;s20;s7;s2s4;s21s22;s23;s10;s10;s13;s13;s14;s15;s15;s16;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5767.inp" -scrdir="/scratch/" chk=000292107.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 21 22 22 23 24 25 25 25 19 15 23 11 23 8 10 11 12 13 17 22 9 14 12 16 15 26 27 13 17 28 29 18 30 31 32 19 33 20 19 34 21 35 24 36 24 37 25 38 39 40 41 1.7211 1.4553 1.3856 1.2134 1.2075 1.4332 1.4942 1.4187 1.2917 1.4666 1.3608 1.3577 1.4128 1.4161 1.4863 1.4061 1.5306 1.1118 1.1253 1.526 1.5004 1.1138 1.1233 1.389 1.0911 1.1071 1.1046 1.3909 1.0935 1.4058 1.4012 1.0918 1.3983 1.088 1.3976 1.0906 1.4055 1.0978 1.4853 1.0877 1.102 1.1073 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 10 12 17 5 5 9 8 8 12 5 5 5 15 15 26 3 3 5 6 6 9 6 6 6 11 11 28 8 8 18 2 2 2 10 10 31 9 9 19 7 7 12 14 14 19 1 1 16 17 17 21 20 20 24 7 7 24 2 2 4 21 21 22 23 23 23 39 39 40 2 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 23 10 11 11 13 22 9 14 14 12 16 16 15 26 27 26 27 27 5 13 13 9 17 17 11 28 29 28 29 29 18 30 30 10 31 32 31 32 32 19 33 33 12 20 20 19 34 34 16 18 18 21 35 35 24 36 36 24 37 37 4 25 25 22 38 38 39 40 41 40 41 41 117.5755 117.4976 125.0658 117.2183 119.902 117.7529 122.8337 117.5776 119.5885 122.3568 119.37 118.2673 112.6268 109.7226 107.9375 110.3265 109.0592 106.9779 119.5357 122.669 117.7529 126.9308 117.0858 115.971 111.3143 113.4013 106.4252 111.0353 107.9491 106.335 120.7332 119.7884 119.4754 104.9389 109.5455 106.494 114.2263 111.7371 109.5131 119.7982 120.0824 120.1187 115.5807 123.1696 121.2443 118.9214 120.7165 120.362 119.3389 119.073 121.5881 118.1348 120.6741 121.1821 119.533 120.1148 120.3522 122.6708 115.7606 121.5675 121.3006 108.2302 130.4534 118.7262 120.8783 120.3953 112.4668 109.435 111.4364 106.5692 108.7969 107.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 15 15 10 10 11 11 8 8 8 11 11 11 8 8 10 10 13 13 12 12 12 22 22 17 17 5 5 14 14 5 5 9 9 8 8 16 16 8 8 12 12 5 5 5 26 26 26 27 27 27 3 3 3 5 5 5 6 6 9 9 8 8 30 30 9 9 33 33 7 7 12 12 14 14 34 34 17 17 35 35 20 20 36 36 7 7 37 37 2 2 2 4 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 15 15 15 23 23 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 17 17 22 22 9 9 9 9 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 10 31 32 4 25 9 14 9 14 15 26 27 15 26 27 3 13 3 13 9 17 11 28 29 12 20 24 37 12 16 12 16 18 30 18 30 6 17 6 17 19 33 19 33 2 31 32 2 31 32 2 31 32 6 28 29 6 28 29 7 20 7 20 19 34 19 34 1 18 1 18 21 35 21 35 1 16 1 16 24 36 24 36 22 38 22 38 21 38 21 38 39 40 41 39 40 41 -150.4757 -27.4247 90.9202 -7.6671 173.6345 -133.165 46.6402 41.2989 -138.8958 54.9571 -68.3559 175.4063 -119.9487 116.7384 0.5006 174.3566 -3.3416 -11.1655 171.1364 4.1339 -177.2063 64.9635 -61.1001 -177.6563 177.9267 -1.234 0.5143 -179.1218 -1.2351 179.6712 178.9634 -0.1303 -179.8035 0.8258 0.0083 -179.3624 -42.8639 138.4633 136.2394 -42.4334 0.2945 -179.403 -178.8363 1.4662 74.4277 -45.5559 -170.5661 -162.5964 77.4199 -47.5902 -45.3748 -165.3585 69.6314 117.3237 -115.3166 0.872 -65.0555 62.3043 178.4928 103.881 -76.9408 -77.3106 101.8677 -0.0489 -179.9328 179.3236 -0.5602 179.6271 -0.3434 -0.6754 179.354 0.9315 -177.9878 -178.1831 2.8977 -179.7522 0.2185 0.1321 -179.8973 0.1103 -179.8561 179.0238 -0.9426 -0.7705 179.4002 179.1958 -0.6335 0.4714 -179.6985 -179.9133 -0.0831 19.6778 -98.5614 142.1546 -158.8606 82.9002 -36.3838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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= 17391 NPrTT= 88982 LenC2= 15338 LenP2D= 48425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.83D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00205 0.00291 0.00441 0.00596 0.00911 0.01353 0.01609 0.01655 0.01749 0.01835 0.01990 0.02018 0.02052 0.02057 0.02061 0.02085 0.02090 0.02098 0.02118 0.02124 0.02134 0.02161 0.02178 0.02218 0.02542 0.03091 0.03790 0.04061 0.04113 0.04548 0.05316 0.05668 0.06901 0.07457 0.07621 0.07944 0.08242 0.09420 0.11064 0.11163 0.11719 0.13376 0.13447 0.15511 0.15625 0.15970 0.15990 0.15998 0.16007 0.16013 0.16024 0.16071 0.16620 0.17901 0.21018 0.21900 0.22111 0.22293 0.22475 0.22561 0.23651 0.24066 0.24360 0.24686 0.24724 0.24975 0.24981 0.25152 0.25366 0.26320 0.27516 0.28204 0.29214 0.29267 0.30403 0.31104 0.31290 0.32211 0.32433 0.32503 0.32865 0.32937 0.33165 0.33415 0.33520 0.33848 0.33936 0.34024 0.34241 0.34579 0.34657 0.34694 0.34740 0.35067 0.35088 0.35622 0.36928 0.38517 0.39301 0.40064 0.41232 0.41863 0.42344 0.43717 0.43826 0.44820 0.45174 0.45486 0.46253 0.46986 0.50893 0.51720 0.53676 0.64414 0.92624 1.00152 RFO step: Lambda=-8.85169486D-09. 1 2 0.00067667 0.00000057 0.00000055 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.44243 2.80438 2.65284 2.38218 2.36421 2.71300 2.80935 2.66276 2.49247 2.79251 2.59265 2.57741 2.70583 2.68603 2.82236 2.68696 2.88866 2.09304 2.08408 2.90480 2.83888 2.10154 2.07696 2.65676 2.06777 2.08727 2.08915 2.64598 2.06216 2.68584 2.66459 2.06659 2.66214 2.06513 2.67583 2.06932 2.67117 2.07114 2.85503 2.06826 2.08090 2.08953 2.07911 2.01971 2.08161 2.15296 2.04776 2.07061 2.06003 2.13414 2.06387 2.08356 2.12245 2.07426 2.08570 1.96996 1.94156 1.84354 1.90005 1.93118 1.87500 2.13791 2.14651 1.99840 2.16103 2.02746 2.09458 1.90953 1.95956 1.90098 1.90484 1.87417 1.91282 2.11891 2.08582 2.07827 1.86487 1.89987 1.91161 1.97631 1.92274 1.88780 2.09874 2.08544 2.09893 2.05351 2.13402 2.09532 2.06734 2.10839 2.10742 2.08161 2.07811 2.12346 2.07613 2.06867 2.13832 2.07859 2.10062 2.10398 2.15236 2.01999 2.11083 2.13829 1.92860 2.21607 2.06523 2.11884 2.09911 1.93699 1.90008 1.91581 1.88175 1.93200 1.89619 -3.09881 -0.95879 1.10198 -0.06287 3.05730 -2.29506 0.78493 0.89221 -2.31099 0.93937 -1.20243 3.05164 -2.24516 1.89622 -0.13290 3.02152 -0.14834 -0.07523 3.03810 0.02722 -3.13055 1.26471 -0.85288 -2.97466 -3.11327 0.00019 0.00151 -3.14132 -0.09724 3.08684 3.10663 0.00753 -3.09403 0.06863 -0.01221 -3.13273 -0.73136 2.42700 2.36746 -0.75736 0.00496 -3.12404 -3.09506 0.05914 1.04335 -1.04813 3.11853 -3.07502 1.11668 -0.99984 -1.01830 -3.10979 1.05688 1.91667 -2.21616 -0.14398 -1.19650 0.95386 3.02604 2.88235 -0.23176 -0.27477 2.89431 0.00413 -3.12915 3.12474 -0.00853 3.13292 -0.01340 -0.02137 3.11550 -0.00154 -3.13152 3.11126 -0.01871 -3.13751 0.00880 -0.00423 -3.14111 0.00122 3.14042 3.13071 -0.01328 0.00034 3.13988 -3.13885 0.00069 -0.00178 -3.14135 3.14112 0.00155 0.60332 -1.46512 2.74457 -2.56089 1.65386 -0.41963 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00194 0.00202 0.00188 0.00191 0.00200 0.00186 0.00006 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00000 -0.00013 -0.00017 -0.00015 0.00014 0.00007 -0.00001 0.00001 -0.00012 -0.00009 0.00015 0.00015 0.00012 0.00024 0.00025 0.00021 0.00003 0.00009 -0.00007 -0.00001 0.00006 0.00005 -0.00005 -0.00009 -0.00006 0.00004 0.00011 -0.00015 0.00010 0.00009 0.00007 0.00006 0.00004 -0.00005 -0.00004 -0.00002 -0.00001 -0.00007 -0.00007 -0.00006 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00023 0.00026 0.00027 0.00021 0.00025 0.00026 0.00024 0.00027 0.00028 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00017 -0.00023 -0.00018 -0.00024 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00008 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00012 0.00012 -0.00014 -0.00014 0.00027 0.00033 0.00033 0.00020 0.00026 0.00026 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00013 0.00001 0.00010 -0.00018 -0.00020 -0.00018 0.00013 0.00004 -0.00012 -0.00010 -0.00010 -0.00008 0.00007 0.00006 0.00005 0.00005 0.00005 0.00004 -0.00001 0.00006 0.00001 0.00007 0.00002 0.00004 -0.00004 -0.00007 -0.00004 0.00006 0.00009 -0.00013 0.00011 0.00008 0.00005 0.00006 0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00005 -0.00007 -0.00002 -0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00029 0.00031 0.00033 0.00029 0.00031 0.00033 0.00028 0.00030 0.00032 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00023 -0.00026 -0.00021 -0.00024 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00007 0.00001 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00011 0.00010 -0.00015 -0.00015 0.00220 0.00236 0.00222 0.00211 0.00226 0.00212 3.44247 2.80437 2.65282 2.38218 2.36420 2.71301 2.80935 2.66277 2.49248 2.79254 2.59266 2.57740 2.70582 2.68603 2.82235 2.68696 2.88865 2.09304 2.08407 2.90479 2.83887 2.10153 2.07696 2.65677 2.06776 2.08726 2.08915 2.64598 2.06217 2.68584 2.66459 2.06659 2.66214 2.06513 2.67582 2.06932 2.67117 2.07114 2.85503 2.06826 2.08092 2.08954 2.07910 2.01974 2.08159 2.15297 2.04777 2.07060 2.06004 2.13413 2.06387 2.08356 2.12248 2.07426 2.08567 1.96998 1.94155 1.84355 1.90005 1.93115 1.87501 2.13790 2.14649 1.99843 2.16103 2.02748 2.09456 1.90954 1.95954 1.90099 1.90487 1.87416 1.91280 2.11891 2.08582 2.07826 1.86489 1.89985 1.91164 1.97630 1.92272 1.88780 2.09874 2.08546 2.09892 2.05349 2.13401 2.09535 2.06733 2.10839 2.10744 2.08160 2.07812 2.12346 2.07613 2.06866 2.13833 2.07859 2.10060 2.10398 2.15236 2.02000 2.11083 2.13830 1.92855 2.21611 2.06523 2.11885 2.09910 1.93697 1.90010 1.91583 1.88163 1.93201 1.89628 -3.09899 -0.95899 1.10180 -0.06274 3.05734 -2.29517 0.78483 0.89211 -2.31107 0.93944 -1.20237 3.05169 -2.24511 1.89626 -0.13286 3.02151 -0.14829 -0.07522 3.03817 0.02724 -3.13051 1.26468 -0.85295 -2.97469 -3.11321 0.00028 0.00138 -3.14121 -0.09716 3.08689 3.10669 0.00756 -3.09407 0.06859 -0.01223 -3.13276 -0.73141 2.42693 2.36745 -0.75740 0.00495 -3.12403 -3.09510 0.05911 1.04365 -1.04782 3.11887 -3.07473 1.11698 -0.99951 -1.01802 -3.10949 1.05720 1.91672 -2.21610 -0.14392 -1.19651 0.95385 3.02603 2.88212 -0.23202 -0.27497 2.89406 0.00412 -3.12915 3.12474 -0.00853 3.13291 -0.01342 -0.02139 3.11546 -0.00158 -3.13159 3.11126 -0.01875 -3.13749 0.00883 -0.00422 -3.14108 0.00123 3.14038 3.13076 -0.01327 0.00030 3.13985 -3.13885 0.00070 -0.00167 -3.14125 3.14096 0.00139 0.60552 -1.46276 2.74679 -2.55878 1.65612 -0.41751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004983 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.745251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 21 22 22 23 24 25 25 25 19 15 23 11 23 8 10 11 12 13 17 22 9 14 12 16 15 26 27 13 17 28 29 18 30 31 32 19 33 20 19 34 21 35 24 36 24 37 25 38 39 40 41 1.8217 1.484 1.4038 1.2606 1.2511 1.4357 1.4866 1.4091 1.319 1.4777 1.372 1.3639 1.4319 1.4214 1.4935 1.4219 1.5286 1.1076 1.1028 1.5372 1.5023 1.1121 1.0991 1.4059 1.0942 1.1045 1.1055 1.4002 1.0913 1.4213 1.41 1.0936 1.4087 1.0928 1.416 1.095 1.4135 1.096 1.5108 1.0945 1.1012 1.1057 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 8 10 12 17 5 5 9 8 8 12 5 5 5 15 15 26 3 3 5 6 6 9 6 6 6 11 11 28 8 8 18 2 2 2 10 10 31 9 9 19 7 7 12 14 14 19 1 1 16 17 17 21 20 20 24 7 7 24 2 2 4 21 21 22 23 23 23 39 39 40 2 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 23 10 11 11 13 22 9 14 14 12 16 16 15 26 27 26 27 27 5 13 13 9 17 17 11 28 29 28 29 29 18 30 30 10 31 32 31 32 32 19 33 33 12 20 20 19 34 34 16 18 18 21 35 35 24 36 36 24 37 37 4 25 25 22 38 38 39 40 41 40 41 41 115.7209 119.2677 123.3555 117.3278 118.6371 118.0312 122.2771 118.2509 119.379 121.6077 118.8463 119.5017 112.8703 111.2432 105.6272 108.8648 110.6485 107.4294 122.493 122.9862 114.4999 123.818 116.1651 120.0104 109.4082 112.2743 108.9184 109.1391 107.3819 109.5963 121.4048 119.5085 119.0759 106.8492 108.8544 109.5272 113.2345 110.1646 108.1627 120.2488 119.4871 120.2601 117.6574 122.2702 120.0529 118.4499 120.8021 120.7463 119.2674 119.067 121.665 118.9538 118.5258 122.5169 119.0944 120.3565 120.549 123.3211 115.737 120.9418 122.5148 110.5007 126.9715 118.3292 121.4006 120.2701 110.9815 108.8664 109.7676 107.8165 110.6955 108.6435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 15 15 10 10 11 11 8 8 8 11 11 11 8 8 10 10 13 13 12 12 12 22 22 17 17 5 5 14 14 5 5 9 9 8 8 16 16 8 8 12 12 5 5 5 26 26 26 27 27 27 3 3 3 5 5 5 6 6 9 9 8 8 30 30 9 9 33 33 7 7 12 12 14 14 34 34 17 17 35 35 20 20 36 36 7 7 37 37 2 2 2 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 15 15 15 23 23 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 13 13 13 17 17 22 22 9 9 9 9 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 10 31 32 4 25 9 14 9 14 15 26 27 15 26 27 3 13 3 13 9 17 11 28 29 12 20 24 37 12 16 12 16 18 30 18 30 6 17 6 17 19 33 19 33 2 31 32 2 31 32 2 31 32 6 28 29 6 28 29 7 20 7 20 19 34 19 34 1 18 1 18 21 35 21 35 1 16 1 16 24 36 24 36 22 38 22 38 21 38 21 38 39 40 41 39 40 -177.5489 -54.9346 63.1388 -3.6021 175.1704 -131.497 44.9733 51.1199 -132.4098 53.8219 -68.8944 174.8458 -128.6384 108.6452 -7.6145 173.1201 -8.4995 -4.3103 174.0701 1.5596 -179.3675 72.4627 -48.8667 -170.4352 -178.3772 0.0108 0.0864 -179.9846 -5.5715 176.8631 177.9967 0.4313 -177.2748 3.9322 -0.6994 -179.4923 -41.9041 139.0568 135.6457 -43.3934 0.2841 -178.9941 -177.3336 3.3882 59.7798 -60.0536 178.6789 -176.1857 63.9808 -57.2867 -58.3443 -178.1777 60.5548 109.8169 -126.9764 -8.2493 -68.5546 54.6521 173.3793 165.1465 -13.2789 -15.743 165.8317 0.2364 -179.2868 179.0345 -0.4888 179.5032 -0.7676 -1.2242 178.505 -0.0885 -179.4227 178.262 -1.0722 -179.7662 0.5041 -0.2426 -179.9724 0.0702 179.9327 179.3765 -0.761 0.0193 179.902 -179.843 0.0397 -0.1019 -179.986 179.9726 0.0886 34.5675 -83.945 157.2524 -146.7282 94.7593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.6638999999997 AuxInfo=1/0/N:25,21,24,20,18,14,22,10,15,16,13,23,19,9,17,8,11,12,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1/rA:41ClOO1O1NN2N2C3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s3s5;s6s9;s6s11;s8;s2s10;s9;s7s12;s14;s1s16s18;s17;s20;s7;s2s4;s21s22;s23;s10;s10;s13;s13;s14;s15;s15;s16;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.416845 0.000000 8.051518 3.757554 0.000000 6.857117 2.261915 5.806117 0.000000 5.943164 2.998526 2.276526 4.495487 0.000000 6.264920 4.506407 3.399661 5.450475 3.064821 0.000000 5.903319 4.055507 5.617545 3.493850 4.512427 3.266258 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2.867753 2.158307 5.251840 6.215789 4.196687 5.209490 7.315472 8.462834 7.673230 4.574290 8.629564 5.777718 0.000000 7.898984 2.656184 2.223654 4.655094 2.075976 4.525856 6.205180 3.394737 4.473066 1.102846 2.442799 4.703640 3.961264 4.027392 2.177589 5.739002 5.768653 5.398640 6.105344 6.616711 7.743422 7.350925 4.001183 8.080374 4.897162 1.781791 0.000000 5.954923 5.235297 3.202566 7.220479 2.714742 2.160146 5.089277 2.649697 2.682553 4.155425 2.172675 2.690668 1.112087 3.616191 5.174316 3.658111 4.129832 4.389213 4.380830 4.792446 6.187903 6.366323 6.391838 6.880566 6.755711 4.564649 4.472255 0.000000 7.628682 5.421884 2.556316 7.637786 3.379009 2.108275 5.704911 3.921343 3.933377 4.610748 2.140149 3.298012 1.099079 5.092988 5.679283 5.109535 4.500964 6.042307 6.023808 4.714591 6.095250 6.836655 6.611525 7.052842 6.705565 5.216332 4.500371 1.806817 0.000000 4.953975 4.506789 4.650735 5.608060 2.659374 5.179892 5.991594 2.179399 3.454035 2.761814 3.842555 4.728822 4.562964 1.094215 3.353131 3.909359 5.932515 2.160795 3.410465 7.210785 8.357702 7.288496 5.482697 8.398956 6.662289 2.239610 3.749825 4.148211 5.489813 0.000000 5.833469 2.117006 4.771055 2.654971 2.825032 5.075436 4.768337 2.792823 3.582844 2.211062 4.138896 4.391797 5.115306 2.872783 1.104533 4.264863 5.050074 3.702342 4.308651 6.301560 7.155748 5.815125 2.678922 6.948612 4.052941 2.566947 3.118772 5.281070 6.087561 2.956942 0.000000 7.599080 2.126325 4.649204 2.730295 3.461659 5.922544 6.106536 4.069124 5.020056 2.173467 4.490265 5.550161 5.798966 4.248783 1.105529 5.924948 6.227218 5.293705 6.033256 7.291493 8.136242 7.060746 2.749483 8.037431 4.151792 2.478488 2.524408 6.169808 6.585353 3.975234 1.789821 0.000000 2.913452 5.595358 6.485891 6.369674 4.680519 3.874779 2.588753 3.446639 2.177172 5.795022 5.249261 2.717940 4.594703 3.906285 5.727213 1.091251 2.809150 3.439202 2.165946 3.955742 4.712572 3.595971 5.938813 4.569513 6.184692 6.273096 6.611111 4.230993 5.532983 5.000463 5.120608 6.774444 0.000000 2.927751 6.087479 6.817864 6.581534 4.630034 6.268186 6.044433 3.458106 3.950428 5.018944 5.777282 5.442923 5.987414 2.178784 5.133570 3.443298 6.334308 1.093593 2.181932 7.700121 8.661778 7.193531 6.685663 8.443255 7.775432 4.663600 6.085488 5.309993 6.991702 2.497722 4.291841 5.788970 4.339624 0.000000 7.432095 5.637710 5.485591 7.148762 5.298160 2.461842 3.413858 5.224641 4.181123 6.445476 4.801961 2.716957 3.835987 6.553618 6.609235 4.865787 2.167436 7.006851 6.257137 1.092818 2.198617 3.862940 6.074139 3.444998 5.407013 7.390256 6.566301 4.434064 4.035712 7.399834 6.742509 7.603729 4.534905 8.093449 0.000000 8.518398 6.948656 7.773736 7.827785 7.400314 4.881367 3.931740 7.192473 6.002998 8.357832 7.127757 4.707012 6.325173 8.421886 8.132891 6.334346 3.437045 8.658696 7.697869 2.177816 1.095038 3.430943 6.881551 2.186400 5.821904 9.358158 8.517687 6.882163 6.574461 9.341091 8.155018 9.037305 5.700002 9.704623 2.549730 0.000000 5.862042 5.623852 8.180382 5.349357 6.650068 5.664948 2.087989 5.929079 4.832939 7.251850 7.233500 4.547874 6.937299 6.618347 6.435465 4.545116 3.317492 6.419705 5.432410 3.867131 3.434763 1.095999 5.043564 2.189148 4.580774 8.039310 7.863520 7.163056 7.767990 7.561147 5.938011 7.230965 3.979304 7.236596 4.957448 4.356523 0.000000 7.862563 6.936078 8.900352 7.045642 7.934227 6.094940 3.422755 7.461858 6.245037 8.682892 8.107214 5.380546 7.555648 8.441816 8.053629 6.208076 3.879086 8.416749 7.365953 3.438521 2.194949 2.180733 6.433818 1.094475 5.441034 9.621103 9.056490 7.971103 8.109624 9.400386 7.820386 8.871010 5.482068 9.345571 4.373556 2.542824 2.528754 0.000000 8.733704 2.510776 5.213166 3.291971 4.877001 4.903924 4.515027 5.439746 5.333894 4.731799 5.079357 4.698430 5.692247 6.508860 3.978496 6.342757 4.443238 7.356723 7.264854 4.759122 5.113704 4.860590 2.164839 5.165675 1.101164 5.779723 4.599574 6.546558 6.215012 6.900418 4.504157 4.358788 6.603616 8.266915 5.120002 5.717911 5.304306 5.798404 0.000000 7.470161 2.846615 5.936863 3.022578 4.969057 4.694604 3.054476 5.042896 4.589831 5.095208 5.420078 4.055553 5.741294 6.029235 4.165944 5.278331 3.417403 6.570619 6.221626 3.937838 4.096307 3.230699 2.141402 3.771237 1.105733 6.087515 5.331751 6.399352 6.453937 6.637753 4.250483 4.761426 5.361471 7.483809 4.638960 4.896179 3.547620 4.399384 1.783340 0.000000 8.854999 3.309178 6.794975 2.669437 6.022792 6.249381 4.786565 6.307838 6.128622 5.726144 6.525541 5.724739 7.131272 7.148648 4.567382 6.844500 5.203664 7.772544 7.619621 5.638941 5.661157 4.801505 2.148813 5.254800 1.100218 6.652968 5.805853 7.851213 7.787506 7.563598 4.799035 4.761115 7.023017 8.576889 6.263436 6.316679 4.874063 5.648723 1.810897 1.791908 0.000000 0.1970460 0.1896866 0.1490505 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= 278 278 279 280 281 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 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= 17391 NPrTT= 88982 LenC2= 15263 LenP2D= 48009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.59D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 278 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1543.59551785094 -1543.43375194164 0.161765909300 -1543.78607820253 -0.352326260884 -1543.90787495725 -0.121796754722 -1543.98851099628 -0.080636039034 -1543.99754145461 -0.009030458329 -1543.99902346151 -0.001482006898 -1543.99929825411 -0.000274792601 -1543.99934905937 -0.000050805259 -1543.99935307918 -0.000004019805 -1543.99947166627 -0.000118587089 -1543.99947603160 -0.000004365331 -1543.99947311934 0.000002912254 -1543.99947659072 -0.000003471379 -1543.99947669158 -0.000000100855 -1543.99947669483 -0.000000003256 -1543.99947669514 -0.000000000310 -1543.99947669512 0.000000000025 -1543.99947669502 0.000000000100 -1543.99947670 19 1.538654599328e+03 -8.332437020153e+03 2.894365999069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.94882176e-01 -7.31895425e-01 -2.63256608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031285615 -0.026730055 -0.023383013 0.004276130 0.002444046 0.018394405 0.050460281 0.034791310 0.035504835 -0.024973100 -0.017479963 -0.060172384 -0.006517590 0.007844060 -0.007776730 -0.000826118 0.008380494 0.011956623 0.005351754 -0.001670838 -0.003010422 0.013780619 -0.001950628 0.009953998 -0.000608517 0.006219172 0.006365394 0.012299005 -0.004031942 0.005827054 -0.033220268 -0.032468774 -0.027382947 -0.005279529 -0.002557218 -0.013003549 -0.004156834 0.002281690 0.019296667 0.006254939 0.003533553 0.002502872 0.002397083 -0.004609554 -0.000517123 -0.004987671 0.001870300 -0.001436170 0.001677502 -0.002314129 0.002947766 0.002768421 -0.006348391 -0.004871055 0.016114819 0.013986740 0.012604041 0.001375815 -0.001932396 0.004050140 -0.012459417 -0.001297452 0.003598798 0.003675665 0.004176404 -0.004103606 0.019423372 0.018726866 0.042696974 -0.000893573 0.006564373 -0.007345373 -0.008290895 0.018453401 0.008272205 -0.000715841 0.003142779 -0.000223877 -0.010218345 -0.009154053 -0.005867463 0.000194098 0.000044938 -0.005489441 0.004223589 -0.006106291 -0.012199414 0.001323227 -0.000504543 0.000263648 0.003113263 -0.000881727 0.000202206 0.001487249 -0.006221117 -0.000345268 0.000112057 0.000127759 -0.000390957 0.000144370 -0.001396009 -0.000695904 -0.000136705 -0.002810834 0.003193172 -0.003213620 -0.000104575 0.000470339 -0.000840979 -0.000354637 0.000936599 -0.002412795 0.002755505 -0.002852960 0.001372492 -0.002954181 -0.001806645 0.000525780 -0.002437857 -0.002667950 -0.001314117 0.000973774 -0.003495486 0.060172384 0.013212019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1544.02646361773 -1544.02647934071 -0.000015722974 -1544.02647915517 0.000000185540 -1544.02647946415 -0.000000308984 -1544.02647951363 -0.000000049479 -1544.02647952255 -0.000000008924 -1544.02647952269 -0.000000000141 -1544.02647952282 -0.000000000128 -1544.02647952277 0.000000000048 -1544.02647952 9 1.537619516413e+03 -8.255624566538e+03 2.856452377733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711691 -18.806724 -18.760378 -18.751844 -14.058351 -14.015904 -14.015712 -10.030318 -10.015690 -9.979844 -9.978944 -9.970411 -9.965803 -9.963876 -9.952888 -9.952714 -9.948091 -9.941841 -9.939931 -9.939346 -9.937261 -9.935983 -9.934344 -9.928139 -9.905247 -9.190683 -7.016518 -7.002678 -7.002325 -1.008480 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97468 1.01017 1.08923 0.92741 1.79595 1.79662 1.79492 0.22780 0.22796 0.22821 0.83711 0.84341 0.82058 0.83058 0.85218 0.82365 1.13243 0.85926 0.95394 0.89445 1.18473 1.06028 1.16632 0.38809 0.25469 0.36117 1.13253 0.85917 0.97566 0.85777 1.15648 1.03164 1.18625 0.32926 0.34775 0.36233 1.13254 0.85916 0.97705 0.85731 1.09301 1.20508 1.07704 0.37374 0.41517 0.25862 1.15918 0.83100 0.81516 0.75322 0.99644 1.11075 0.97437 0.15506 0.32421 0.10706 1.15985 0.83020 0.88732 0.79968 0.89473 1.00469 0.98319 0.19793 0.21572 0.05773 1.15976 0.83024 0.88505 0.77597 0.96138 0.96094 0.99897 0.22732 0.23169 0.01607 1.17435 0.81386 0.75529 0.39660 0.89017 0.85151 0.83244 -0.12245 -0.00651 0.14147 1.17432 0.81377 0.75080 0.45751 0.90348 0.85663 0.84992 -0.19455 0.02336 0.05352 1.17428 0.81418 0.73100 0.66203 0.80385 0.93349 0.91357 0.09948 0.17683 0.10979 1.17458 0.81403 0.79314 0.25938 0.87991 0.76362 0.82536 0.06543 0.12810 0.12243 1.17442 0.81369 0.76713 0.44292 0.83084 0.84524 0.88134 0.13380 0.10959 0.00783 1.17426 0.81411 0.73259 0.70580 0.82514 0.89974 0.94525 0.08562 0.18915 0.22942 1.17434 0.81402 0.75021 0.54115 0.93839 0.84825 0.84022 0.16873 0.08643 0.17158 1.17440 0.81418 0.74723 0.61877 0.89057 0.77213 0.92814 0.15294 0.06416 0.09605 1.17437 0.81389 0.75494 0.55836 0.95551 0.84745 0.81349 0.21785 0.03708 0.11711 1.17440 0.81381 0.76349 0.45308 0.85073 0.84669 0.86935 0.10741 0.12023 -0.04338 1.17438 0.81406 0.75343 0.54684 0.89589 0.87912 0.84023 -0.03582 0.18364 0.18301 1.17447 0.81395 0.74549 0.68035 0.87874 0.85302 0.81055 -0.01438 0.07666 0.13355 1.17438 0.81400 0.75610 0.54196 0.82441 0.81875 0.96844 0.08535 0.09716 0.20147 1.17444 0.81412 0.75860 0.52784 0.83815 0.83424 0.92487 0.16354 0.17227 -0.01178 1.17443 0.81414 0.76920 0.50468 0.81107 0.81144 0.95919 0.18206 0.18052 0.17758 1.17470 0.81403 0.81548 0.21406 0.79008 0.81917 0.81088 0.10717 0.07359 0.06490 1.17442 0.81415 0.75810 0.51414 0.84382 0.84145 0.92046 0.17360 0.17255 -0.04519 1.17416 0.81431 0.72600 0.72774 0.90579 0.89284 0.95006 0.18954 0.17355 0.21019 0.51245 0.27443 0.50240 0.21439 0.50524 0.25530 0.51143 0.21779 0.51453 0.23982 0.51105 0.23493 0.51059 0.24890 0.51000 0.20862 0.51079 0.22716 0.50782 0.20442 0.51425 0.24234 0.51557 0.23355 0.51283 0.25072 0.50418 0.24416 0.50158 0.23331 0.50509 0.25310 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048314 -0.255358 -0.238827 -0.248724 -0.226452 -0.031039 -0.047389 0.273259 0.311249 -0.418499 0.174030 -0.006798 -0.601092 -0.333324 -0.258558 -0.290046 0.044205 -0.234770 -0.152416 -0.282020 -0.196303 -0.384300 0.315925 -0.167503 -0.764173 0.213114 0.283203 0.239463 0.270777 0.245649 0.254015 0.240513 0.281388 0.262046 0.287757 0.243411 0.250884 0.236454 0.251657 0.265102 0.241805 0.00000 -7.84570467e-01 -7.99081939e-02 -3.76490946e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9942 -0.2031 -0.0957 2.0068 -137.2185 -141.1243 -171.0398 -22.0833 -5.0729 -2.9523 12.5757 8.6699 -21.2456 -22.0833 -5.0729 -2.9523 -7.2247 128.6999 65.0547 -0.2115 47.9606 -1.7979 -65.1734 6.4773 26.1303 24.7758 -3940.3589 -4309.3961 -2842.9869 -132.6137 -256.0637 -51.1383 -211.9189 -246.0082 -192.0343 -1293.0769 -1282.1314 -1193.9534 -34.6767 -85.3942 -88.7041 0 -1544.0264795 5.573E-9 6.41E-6 9.3497161,6.4458473,-15.7955633,-16.4184058,-3.7715957,-2.1949451 C01[X(C18H16Cl1N3O3)] -0.7845705 -0.0799082 -0.0376491 @ -0.000007378 -0.000005429 0.000002786 -0.000011129 -0.000004740 -0.000021094 0.000000731 -0.000000038 0.000000852 -0.000007693 -0.000007021 -0.000000363 0.000002727 -0.000006930 0.000005965 -0.000001123 0.000008174 0.000011241 -0.000011713 0.000001255 0.000003141 -0.000009946 0.000004241 -0.000006054 0.000013309 -0.000001274 0.000012066 -0.000000687 -0.000001651 -0.000005483 -0.000007382 0.000013503 0.000001714 -0.000007623 0.000005122 -0.000023021 0.000015705 -0.000007596 0.000003990 0.000003837 -0.000002401 0.000004104 0.000003839 0.000007288 0.000008945 -0.000004089 0.000004035 0.000008710 0.000010576 -0.000005898 -0.000003003 -0.000001696 -0.000002208 0.000003228 -0.000000885 -0.000002890 0.000003728 -0.000009833 0.000011288 -0.000000983 0.000005923 -0.000000179 -0.000003508 0.000015240 0.000000746 0.000000619 0.000021747 0.000002350 0.000004350 -0.000006779 0.000001360 -0.000002021 0.000010983 -0.000001089 -0.000002819 -0.000000994 -0.000001007 -0.000000051 -0.000001388 0.000001290 -0.000003822 -0.000003479 0.000005823 0.000005842 0.000000740 0.000003446 0.000001384 -0.000000861 0.000000265 0.000003334 -0.000004619 -0.000003609 0.000003372 0.000002606 -0.000007590 -0.000004627 -0.000001473 -0.000001800 -0.000000077 -0.000000769 -0.000002028 0.000004473 0.000000908 0.000000243 -0.000000204 0.000001191 0.000003272 -0.000000532 -0.000004914 -0.000004787 -0.000001431 0.000001766 0.000000859 -0.000003332 -0.000002665 -0.000002943 -0.000003147 -0.000000787 -0.000000226 0.000000039 -0.000001925 -0.000001228 -0.000008312 341.6638999999997 AuxInfo=1/0/N:25,21,24,20,18,14,22,10,15,16,13,23,19,9,17,8,11,12,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1/rA:41ClOO1O1NN2N2C3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s3s5;s6s9;s6s11;s8;s2s10;s9;s7s12;s14;s1s16s18;s17;s20;s7;s2s4;s21s22;s23;s10;s10;s13;s13;s14;s15;s15;s16;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000292107 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H16ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.6638999999997 0 1 AuxInfo=1/0/N:25,21,24,20,18,14,22,10,15,16,13,23,19,9,17,8,11,12,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1/rA:41ClOO1O1NN2N2C3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s3s5;s6s9;s6s11;s8;s2s10;s9;s7s12;s14;s1s16s18;s17;s20;s7;s2s4;s21s22;s23;s10;s10;s13;s13;s14;s15;s15;s16;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6979.inp" -scrdir="/scratch/" chk=000292107-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000040 0.052880 0.016027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.822866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2317.5262593182 290 676 290 93 93 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 0 341.6638999999997 AuxInfo=1/0/N:25,21,24,20,18,14,22,10,15,16,13,23,19,9,17,8,11,12,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1/rA:41ClOO1O1NN2N2C3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s3s5;s6s9;s6s11;s8;s2s10;s9;s7s12;s14;s1s16s18;s17;s20;s7;s2s4;s21s22;s23;s10;s10;s13;s13;s14;s15;s15;s16;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.168584 0.000000 8.224172 3.985535 0.000000 7.446703 2.328952 6.288364 0.000000 6.073674 2.892947 2.341580 4.888336 0.000000 6.382807 4.332649 3.380601 6.268781 3.017476 0.000000 5.106394 4.380487 6.247579 4.946138 4.780272 3.614060 0.000000 4.640054 3.473217 3.656430 5.011223 1.435660 3.093137 4.098095 0.000000 4.120679 3.902267 4.380822 5.269593 2.511347 2.482537 2.907518 1.431864 0.000000 6.869234 2.419507 2.782122 4.231712 1.486642 4.336341 5.617330 2.521530 3.714275 0.000000 6.995590 3.642297 1.260594 5.877183 1.409073 2.460927 5.240087 2.504230 3.148492 2.473649 0.000000 5.298810 3.949743 4.148975 5.540004 2.984297 1.318956 2.460193 2.553912 1.493528 4.240970 3.049318 0.000000 6.638439 4.641464 2.462090 6.769676 2.478861 1.477730 4.854906 2.849378 2.859166 3.850100 1.537156 2.406564 0.000000 4.097509 4.286651 4.666781 5.394106 2.452193 4.464950 5.019545 1.421385 2.463225 2.998465 3.640540 3.844520 4.072366 0.000000 6.747427 1.484013 4.019201 2.735941 2.512602 4.882679 5.136804 3.035237 3.925202 1.528616 3.632134 4.458994 4.823663 3.410898 0.000000 2.788000 4.966106 5.765555 5.865901 3.789980 3.639170 2.970517 2.456929 1.421880 4.861776 4.518412 2.518714 4.083910 2.815200 4.884504 0.000000 5.635608 4.376584 5.364295 5.532685 4.279687 2.396647 1.371973 3.814172 2.594575 5.333834 4.391671 1.502269 3.772449 4.990505 5.192219 3.091558 0.000000 2.793291 5.276459 5.980938 5.985634 3.754944 5.195716 5.063357 2.465656 2.856862 4.343760 4.871977 4.349546 5.006141 1.405897 4.488751 2.453896 5.268667 0.000000 1.821657 5.548342 6.419429 6.192762 4.252196 4.835897 4.157614 2.818414 2.447068 5.099837 5.202386 3.806443 4.984570 2.419407 5.109327 1.400192 4.457566 1.410041 0.000000 6.857143 5.296600 5.884172 6.514966 5.299048 2.809929 2.446339 5.045533 3.878026 6.366398 5.088302 2.532868 4.282535 6.302082 6.298556 4.388897 1.421284 6.627616 5.781783 0.000000 7.517906 6.088362 7.167135 6.921333 6.540087 4.210495 2.836704 6.236937 5.025209 7.488634 6.418769 3.816924 5.686025 7.422281 7.208353 5.320414 2.437862 7.624510 6.668498 1.408743 0.000000 5.935620 5.273555 7.418707 5.451023 6.077563 4.728972 1.363906 5.448900 4.267016 6.819068 6.487857 3.710542 6.074251 6.324819 6.181354 4.179751 2.345494 6.272165 5.282409 2.771786 2.429538 0.000000 7.456156 1.403822 5.347325 1.251085 4.190424 5.245837 4.318554 4.489363 4.655601 3.724252 4.974501 4.657532 5.813476 5.181427 2.445661 5.470178 4.661915 5.928405 6.041631 5.530793 6.020394 4.903474 0.000000 7.112342 6.083709 7.866322 6.439409 6.883663 5.017261 2.444669 6.414769 5.190638 7.695733 7.039757 4.287125 6.471602 7.439110 7.162447 5.240561 2.785322 7.476284 6.460232 2.435052 1.415987 1.413521 5.740994 0.000000 8.127116 2.395591 5.767321 2.474133 4.974172 5.183330 4.056438 5.290054 5.123347 4.796788 5.444057 4.693332 6.033570 6.219065 3.768488 5.947054 4.315969 6.914625 6.777041 4.842139 5.091226 4.328286 1.510817 4.852945 0.000000 6.908016 3.384430 3.400185 4.857160 2.151759 5.162706 6.437247 2.900056 4.272219 1.107590 3.143948 5.042086 4.477786 2.867753 2.158307 5.251840 6.215788 4.196686 5.209489 7.315472 8.462835 7.673230 4.574290 8.629564 5.777719 0.000000 7.898985 2.656184 2.223654 4.655094 2.075977 4.525856 6.205180 3.394737 4.473066 1.102847 2.442798 4.703640 3.961264 4.027392 2.177589 5.739002 5.768653 5.398640 6.105344 6.616711 7.743422 7.350926 4.001183 8.080374 4.897162 1.781791 0.000000 5.954923 5.235296 3.202566 7.220479 2.714742 2.160145 5.089276 2.649697 2.682553 4.155425 2.172676 2.690668 1.112087 3.616191 5.174316 3.658111 4.129832 4.389212 4.380830 4.792446 6.187903 6.366322 6.391838 6.880566 6.755711 4.564649 4.472255 0.000000 7.628683 5.421884 2.556316 7.637786 3.379009 2.108275 5.704910 3.921343 3.933377 4.610748 2.140150 3.298012 1.099078 5.092988 5.679283 5.109534 4.500964 6.042306 6.023808 4.714591 6.095250 6.836654 6.611525 7.052841 6.705565 5.216333 4.500371 1.806817 0.000000 4.953975 4.506789 4.650736 5.608061 2.659375 5.179892 5.991594 2.179400 3.454036 2.761814 3.842554 4.728822 4.562965 1.094216 3.353132 3.909359 5.932516 2.160795 3.410465 7.210785 8.357703 7.288496 5.482698 8.398956 6.662290 2.239610 3.749826 4.148211 5.489814 0.000000 5.833469 2.117005 4.771054 2.654971 2.825031 5.075436 4.768337 2.792823 3.582843 2.211061 4.138895 4.391796 5.115306 2.872783 1.104533 4.264863 5.050073 3.702342 4.308651 6.301560 7.155748 5.815125 2.678922 6.948612 4.052941 2.566947 3.118772 5.281070 6.087561 2.956942 0.000000 7.599080 2.126325 4.649204 2.730295 3.461660 5.922544 6.106536 4.069125 5.020056 2.173467 4.490264 5.550161 5.798966 4.248783 1.105529 5.924947 6.227217 5.293704 6.033256 7.291493 8.136243 7.060747 2.749484 8.037431 4.151792 2.478488 2.524408 6.169808 6.585353 3.975235 1.789820 0.000000 2.913452 5.595357 6.485890 6.369673 4.680518 3.874778 2.588753 3.446638 2.177172 5.795021 5.249260 2.717940 4.594703 3.906284 5.727213 1.091250 2.809150 3.439202 2.165946 3.955741 4.712572 3.595970 5.938812 4.569513 6.184692 6.273095 6.611110 4.230993 5.532982 5.000463 5.120607 6.774444 0.000000 2.927751 6.087479 6.817864 6.581533 4.630034 6.268186 6.044433 3.458106 3.950428 5.018944 5.777282 5.442922 5.987414 2.178784 5.133570 3.443298 6.334308 1.093593 2.181931 7.700121 8.661778 7.193530 6.685663 8.443255 7.775432 4.663600 6.085488 5.309993 6.991703 2.497722 4.291841 5.788970 4.339624 0.000000 7.432095 5.637710 5.485591 7.148762 5.298160 2.461842 3.413858 5.224641 4.181123 6.445476 4.801961 2.716957 3.835987 6.553618 6.609235 4.865786 2.167436 7.006850 6.257136 1.092818 2.198617 3.862940 6.074139 3.444998 5.407014 7.390257 6.566301 4.434064 4.035712 7.399834 6.742508 7.603730 4.534905 8.093449 0.000000 8.518398 6.948657 7.773737 7.827785 7.400314 4.881367 3.931741 7.192474 6.002999 8.357832 7.127757 4.707012 6.325173 8.421886 8.132891 6.334346 3.437046 8.658697 7.697870 2.177816 1.095038 3.430943 6.881551 2.186401 5.821904 9.358158 8.517688 6.882163 6.574461 9.341092 8.155018 9.037306 5.700002 9.704623 2.549731 0.000000 5.862043 5.623852 8.180381 5.349357 6.650068 5.664947 2.087989 5.929078 4.832939 7.251849 7.233500 4.547873 6.937299 6.618347 6.435465 4.545116 3.317491 6.419705 5.432410 3.867131 3.434763 1.095999 5.043563 2.189148 4.580774 8.039310 7.863520 7.163055 7.767989 7.561148 5.938011 7.230965 3.979304 7.236596 4.957448 4.356522 0.000000 7.862564 6.936078 8.900352 7.045642 7.934226 6.094940 3.422755 7.461858 6.245037 8.682892 8.107214 5.380546 7.555648 8.441816 8.053629 6.208076 3.879086 8.416749 7.365953 3.438521 2.194949 2.180733 6.433818 1.094475 5.441034 9.621103 9.056490 7.971103 8.109624 9.400387 7.820386 8.871010 5.482069 9.345571 4.373556 2.542824 2.528753 0.000000 8.733704 2.510776 5.213165 3.291971 4.877000 4.903923 4.515026 5.439746 5.333894 4.731799 5.079356 4.698428 5.692246 6.508859 3.978496 6.342756 4.443237 7.356722 7.264853 4.759121 5.113704 4.860589 2.164839 5.165674 1.101164 5.779723 4.599574 6.546557 6.215011 6.900418 4.504156 4.358788 6.603615 8.266914 5.120002 5.717911 5.304305 5.798404 0.000000 7.470161 2.846614 5.936862 3.022578 4.969057 4.694604 3.054476 5.042895 4.589831 5.095207 5.420077 4.055552 5.741294 6.029234 4.165944 5.278330 3.417402 6.570618 6.221626 3.937839 4.096307 3.230700 2.141401 3.771237 1.105733 6.087515 5.331751 6.399351 6.453936 6.637753 4.250482 4.761426 5.361470 7.483808 4.638960 4.896179 3.547620 4.399385 1.783339 0.000000 8.854999 3.309178 6.794974 2.669436 6.022791 6.249381 4.786565 6.307838 6.128621 5.726143 6.525540 5.724738 7.131271 7.148648 4.567382 6.844500 5.203664 7.772544 7.619620 5.638941 5.661157 4.801506 2.148813 5.254800 1.100217 6.652968 5.805853 7.851212 7.787505 7.563599 4.799035 4.761115 7.023017 8.576888 6.263436 6.316679 4.874063 5.648723 1.810897 1.791908 0.000000 C18H16ClN3O3 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 0 341.6638999999997 AuxInfo=1/0/N:25,21,24,20,18,14,22,10,15,16,13,23,19,9,17,8,11,12,1,7,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1/rA:41ClOO1O1NN2N2C3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s3s5;s6s9;s6s11;s8;s2s10;s9;s7s12;s14;s1s16s18;s17;s20;s7;s2s4;s21s22;s23;s10;s10;s13;s13;s14;s15;s15;s16;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1970460 0.1896866 0.1490505 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= 17391 NPrTT= 88982 LenC2= 15263 LenP2D= 48009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.59D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1543.62657823247 -1543.21604804446 0.410530188009 -1543.74137024934 -0.525322204887 -1543.92790588666 -0.186535637319 -1543.99775940579 -0.069853519127 -1544.02236938876 -0.024609982966 -1544.02576257704 -0.003393188285 -1544.02629164659 -0.000529069551 -1544.02640683225 -0.000115185654 -1544.02641917155 -0.000012339305 -1544.02650660511 -0.000087433554 -1544.02650658502 0.000000020083 -1544.02650540527 0.000001179753 -1544.02651305596 -0.000007650689 -1544.02651338236 -0.000000326399 -1544.02651339810 -0.000000015739 -1544.02651339965 -0.000000001558 -1544.02651339980 -0.000000000150 -1544.02651339985 -0.000000000045 -1544.02651340 19 1.537619245297e+03 -8.255624027277e+03 2.856452009262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.49D+02 8.56D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.32D+02 2.09D+00. 123 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 8.06D-01 1.27D-01. 123 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 7.10D-04 1.79D-03. 106 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.84D-07 2.80D-05. 17 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.30D-11 2.60D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.36D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 618 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.224 22.926 247.960 24.992 -41.055 204.120 445.630 36.438 486.584 89.197 -136.035 435.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8606.800S 2018-04-10T11:49:46.000+02:00 -100.71170 -18.80673 -18.76038 -18.75184 -14.05834 -14.01591 -14.01571 -10.03032 -10.01568 -9.97985 -9.97895 -9.97042 -9.96581 -9.96388 -9.95290 -9.95272 -9.94810 -9.94184 -9.93994 -9.93935 -9.93727 -9.93599 -9.93435 -9.92814 -9.90525 -9.19069 -7.01652 -7.00268 -7.00233 -1.00848 -0.96774 -0.93129 -0.89354 -0.88383 -0.86015 -0.82215 -0.77382 -0.74704 -0.73337 -0.72392 -0.71025 -0.68991 -0.68421 -0.66062 -0.61775 -0.59862 -0.58910 -0.58223 -0.57160 -0.53845 -0.52575 -0.51118 -0.48594 -0.46920 -0.46529 -0.45842 -0.45013 -0.44316 -0.43966 -0.43542 -0.42700 -0.42027 -0.41464 -0.40918 -0.40615 -0.39418 -0.38680 -0.38007 -0.37408 -0.36850 -0.36754 -0.36610 -0.36377 -0.35805 -0.35096 -0.34747 -0.33993 -0.33141 -0.32370 -0.31413 -0.30578 -0.30287 -0.27796 -0.27475 -0.26134 -0.25681 -0.25554 -0.24571 -0.22763 -0.22728 -0.21805 -0.21461 -0.20810 -0.10771 -0.07799 -0.06802 -0.06628 -0.04487 -0.03753 -0.02499 -0.00922 0.04421 0.06100 0.06957 0.08322 0.08400 0.09212 0.09563 0.10059 0.10501 0.10820 0.11670 0.11779 0.12854 0.13139 0.13519 0.13614 0.14287 0.14675 0.15061 0.15334 0.16380 0.16938 0.17098 0.17636 0.18088 0.18321 0.18650 0.18990 0.19617 0.21084 0.21456 0.21837 0.22279 0.23160 0.24063 0.24258 0.24712 0.24797 0.25433 0.25795 0.26496 0.27028 0.28161 0.28602 0.29780 0.30121 0.30539 0.31473 0.31717 0.32013 0.33128 0.33553 0.33811 0.34080 0.34365 0.35248 0.35680 0.35867 0.36162 0.36725 0.37276 0.37640 0.38074 0.38571 0.38955 0.39459 0.39663 0.39876 0.41471 0.41840 0.42392 0.43326 0.43557 0.44663 0.45765 0.46857 0.47337 0.47885 0.49591 0.49817 0.50340 0.50783 0.51451 0.53244 0.53773 0.54554 0.55303 0.56372 0.57225 0.58063 0.59242 0.60062 0.60228 0.61191 0.61559 0.62613 0.64729 0.65064 0.65739 0.66556 0.67278 0.68523 0.68689 0.69159 0.70644 0.72150 0.74099 0.76065 0.78664 0.78945 0.79735 0.81386 0.83188 0.84175 0.85336 0.85859 0.86820 0.87700 0.88121 0.88916 0.90351 0.91035 0.93523 0.93698 0.95093 0.95499 0.96306 0.98265 0.99993 1.00624 1.01216 1.01709 1.05641 1.07326 1.08037 1.10052 1.11113 1.11434 1.12554 1.12869 1.13989 1.16463 1.18014 1.18355 1.20924 1.22216 1.25446 1.27929 1.29660 1.29855 1.31331 1.35226 1.42638 1.45505 1.49619 1.52521 1.54931 1.63449 1.65776 1.72722 5.86822 5.90038 5.90302 8.81287 22.25969 22.37045 22.39717 22.43834 22.48802 22.49288 22.51962 22.55199 22.58188 22.59771 22.59821 22.61065 22.62128 22.67164 22.67762 22.69537 22.72892 22.76672 31.52929 31.54346 31.55277 41.49989 41.52014 41.53972 217.71715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.048329 -0.255371 -0.238870 -0.248725 -0.226542 -0.030908 -0.047410 0.273244 0.311055 -0.418878 0.174245 -0.007063 -0.601099 -0.333023 -0.258435 -0.290056 0.044407 -0.234682 -0.152408 -0.282062 -0.196292 -0.384359 0.315870 -0.167518 -0.764076 0.213180 0.283311 0.239482 0.270767 0.245581 0.254007 0.240512 0.281386 0.262021 0.287790 0.243393 0.250886 0.236460 0.251645 0.265082 0.241782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C -0.048329 -0.255371 -0.238870 -0.248725 -0.226542 -0.030908 -0.047410 0.273244 0.311055 0.077614 0.174245 -0.007063 -0.090850 -0.087442 0.236084 -0.008670 0.044407 0.027339 -0.152408 0.005728 0.047101 -0.133474 0.315870 0.068942 -0.005566 0.00000 1.69803096e-01 7.48578989e-01 1.84065528e-01 2.54224129e+02 2.29255943e+01 2.47960452e+02 2.49924658e+01 -4.10547549e+01 2.04119984e+02 -4.8193 -1.9541 -0.0015 0.0006 0.0014 5.6218 11.1969 25.7277 31.3161 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 11.1350 25.7265 31.2594 43.9668 49.0319 61.0757 72.9745 82.7239 85.8124 118.5204 129.6171 156.1198 169.8184 197.7367 207.2808 240.3402 269.4797 280.1149 298.1559 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