Gaussian 09 GINC-KIMIK2033 CBGUSER 000042499 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.6109999999998 0 1 AuxInfo=1/0/N:19,8,9,10,11,15,16,7,13,17,18,14,12,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:37ClO1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s2s5;s12;s3s13;s13;s14;s1s15;s6s16s17;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25971.inp" -scrdir="/scratch/" chk=000042499.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042499 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 35 16 16 14 14 14 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 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 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 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 19 19 19 17 12 14 19 10 11 29 7 12 30 18 33 34 8 9 20 10 21 22 11 23 24 25 26 27 28 13 14 15 16 17 31 18 32 18 35 36 37 1.7275 1.2281 1.3629 1.4259 1.4626 1.4626 1.0196 1.445 1.386 1.0144 1.4131 1.0113 1.0113 1.5306 1.5312 1.0971 1.5296 1.098 1.0967 1.5301 1.0967 1.0982 1.0963 1.0956 1.0955 1.0967 1.4856 1.3801 1.3808 1.3949 1.395 1.0862 1.3948 1.0877 1.3949 1.0946 1.0934 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 10 11 7 7 12 18 18 33 5 5 5 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 4 4 4 8 8 25 4 4 4 9 9 27 2 2 5 12 12 14 3 3 13 13 13 17 14 14 18 1 1 15 6 6 16 3 3 3 35 35 36 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 11 29 29 12 30 30 33 34 34 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 5 13 13 14 15 15 13 16 16 17 31 31 18 32 32 15 18 18 16 17 17 35 36 37 36 37 37 117.0072 111.4624 109.2581 109.2558 122.4228 117.1044 120.0343 119.7253 120.2009 120.0738 110.9969 111.3244 107.2372 110.5307 108.3126 108.2962 112.1341 108.8992 110.5056 108.796 109.5147 106.8316 112.3754 110.7498 108.7367 109.449 108.6289 106.7151 111.4183 110.242 108.6533 110.8483 108.8423 106.6861 111.5609 108.7989 110.1173 108.9902 110.3868 106.8516 124.8866 119.2429 115.8607 119.8032 118.0816 122.1152 121.9267 119.1297 118.9435 118.9355 122.3116 118.7178 120.0092 119.6149 120.3759 118.5125 121.492 119.9956 118.6847 121.3144 120.0009 110.3367 108.2438 110.9626 108.6262 109.9888 108.6159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 11 11 11 29 29 29 10 10 10 29 29 29 12 12 12 30 30 30 7 7 30 30 33 33 34 34 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 5 5 12 12 15 15 12 12 14 14 3 3 13 13 13 13 31 31 14 14 32 32 1 1 15 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 16 35 36 37 8 25 26 8 25 26 9 27 28 9 27 28 8 9 20 8 9 20 2 13 2 13 16 17 16 17 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 14 15 14 15 3 16 3 16 17 31 17 31 18 32 18 32 1 18 1 18 6 17 6 17 6 16 6 16 -89.9969 90.0133 -64.3955 176.865 57.7721 59.1617 -64.3504 179.0675 -179.9931 56.4948 -60.0873 -58.6793 -178.9518 64.2523 -179.5258 60.2017 -56.5942 -148.1236 88.2974 -29.9949 39.4822 -84.0969 157.6109 -0.0064 -178.8498 172.1717 -6.6718 179.9554 -0.0605 0.0526 -179.9633 -74.4805 165.0613 48.0089 49.5519 -70.9063 172.0413 168.0446 47.5864 -69.466 74.6985 -48.0546 -165.009 -49.1455 -171.8986 71.147 -167.6482 69.5987 -47.3557 -54.9266 68.2402 -174.7206 65.5914 -171.2418 -54.2026 -177.9766 -54.8099 62.2293 54.024 174.184 -68.7537 177.5068 -62.3332 54.7291 -66.3308 53.8293 170.8916 -28.9103 151.0883 150.0024 -29.9989 0.0042 179.994 -179.9944 -0.0045 -179.997 -2.1814 0.0016 177.8172 179.9883 0.0478 -0.0018 -179.9423 179.9997 0.0077 2.1047 -177.8872 179.9953 0.011 -0.0646 179.9511 0.0104 179.9943 -179.9979 -0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10465 LenP2D= 33346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.60D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00589 0.00620 0.00782 0.01037 0.01265 0.01369 0.01413 0.01509 0.01524 0.01685 0.01921 0.01968 0.02034 0.02156 0.02163 0.02167 0.02225 0.02313 0.02330 0.02614 0.03341 0.03481 0.04068 0.04393 0.04662 0.04849 0.05062 0.05094 0.05688 0.05734 0.05981 0.06325 0.07157 0.08045 0.08060 0.08190 0.08788 0.08966 0.09195 0.09945 0.10784 0.12096 0.12366 0.14213 0.15226 0.15230 0.15673 0.15881 0.15984 0.16003 0.16015 0.16027 0.16858 0.17520 0.21141 0.21448 0.22041 0.23067 0.23775 0.24273 0.24655 0.24991 0.25183 0.26355 0.27136 0.28082 0.28499 0.28540 0.29447 0.29621 0.33663 0.33883 0.33909 0.33972 0.34016 0.34041 0.34076 0.34155 0.34180 0.34225 0.34401 0.34469 0.35017 0.35073 0.35352 0.35569 0.37785 0.38883 0.39907 0.41899 0.42728 0.43096 0.44253 0.44720 0.45282 0.45738 0.45759 0.46044 0.47877 0.48082 0.50399 0.54405 0.73528 0.90550 RFO step: Lambda=-2.31252878D-07. 1 2 3 0.00243263 0.00000250 0.00000000 0.00000141 0.00000046 0.00000046 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 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 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 3.47098 2.41060 2.63952 2.77858 2.79046 2.79996 1.94148 2.79947 2.62189 1.93073 2.61826 1.92236 1.91840 2.92563 2.93806 2.08894 2.92333 2.08828 2.09158 2.91339 2.08722 2.09079 2.12527 2.08836 2.08828 2.11858 2.84301 2.70862 2.69621 2.67303 2.63389 2.06827 2.67799 2.06857 2.69591 2.09312 2.08089 2.08118 2.12833 1.97708 1.96662 1.96838 2.13276 2.07330 2.07452 2.09259 2.10704 2.08292 1.91928 1.94867 1.85527 1.92157 1.92606 1.89185 1.95085 1.88687 1.92558 1.88638 1.92630 1.88582 1.94389 1.90520 1.89103 1.93640 1.89906 1.88682 1.91193 1.96479 1.90263 1.91140 1.91240 1.85967 1.91168 1.89718 1.96233 1.91880 1.89984 1.87357 2.11807 2.15850 2.00560 2.19008 2.04367 2.04123 2.22433 1.95672 2.10192 2.12518 2.07982 2.07631 2.13636 2.04867 2.09791 2.08668 2.06742 2.12875 2.12931 2.12144 2.03238 1.93696 1.82422 1.92944 1.91657 1.91115 1.94441 -0.31350 2.80581 -0.72798 -2.79291 1.39619 1.04919 -1.08195 -3.14153 -2.97311 1.17893 -0.88065 -1.05958 3.12681 1.05502 2.96362 0.86682 -1.20497 -2.74164 1.40319 -0.65667 0.47835 -1.66000 2.56332 -0.05862 3.03601 3.00452 -0.18403 -3.14046 -0.01052 0.03935 -3.11390 -1.24258 2.96654 0.90782 0.91169 -1.16237 3.06209 2.99936 0.92530 -1.13342 1.21883 -0.92531 -2.97621 -0.91821 -3.06235 1.16993 -3.02654 1.11250 -0.93840 -0.96392 1.19884 -3.05039 1.11042 -3.01000 -0.97604 -3.11392 -0.95115 1.08280 0.97640 3.05994 -1.17554 3.10256 -1.09709 0.95061 -1.10697 0.97657 3.02427 -0.73866 2.26097 2.45112 -0.83244 -0.19454 2.97100 3.08884 -0.02880 -2.99066 0.08453 0.02131 3.09651 -3.11196 0.00559 0.00911 3.12666 3.12006 0.00662 0.04474 -3.06870 -3.13417 0.01851 0.03213 -3.09837 0.01248 -3.14015 3.12622 -0.02641 -0.00007 0.00018 -0.00015 0.00009 -0.00007 -0.00007 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00005 0.00005 0.00001 0.00006 -0.00001 0.00001 -0.00005 0.00000 0.00008 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00013 -0.00018 0.00031 -0.00005 -0.00002 -0.00001 -0.00001 -0.00015 0.00000 0.00004 -0.00002 0.00001 0.00007 0.00001 0.00004 0.00006 0.00002 0.00011 0.00008 0.00003 0.00003 0.00016 0.00005 0.00006 0.00013 0.00011 -0.00003 0.00012 0.00031 0.00004 0.00008 -0.00009 0.00005 0.00009 -0.00001 0.00009 0.00007 0.00015 -0.00003 0.00030 0.00024 -0.00007 -0.00036 0.00043 0.00004 -0.00018 0.00013 -0.00013 0.00004 0.00039 -0.00010 -0.00016 -0.00003 0.00013 0.00001 -0.00001 0.00006 -0.00011 -0.00007 0.00009 -0.00002 -0.00002 -0.00019 0.00013 0.00001 -0.00004 0.00005 0.00010 -0.00007 -0.00009 0.00004 0.00011 0.00004 0.00004 -0.00011 -0.00007 -0.00001 -0.00012 -0.00003 0.00012 -0.00022 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-0.00004 -0.00012 0.00010 -0.00015 0.00008 -0.00018 -0.00014 -0.00007 0.00007 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00022 0.00007 -0.00007 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00008 0.00002 -0.00007 -0.00008 0.00005 0.00016 0.00008 0.00017 0.00014 -0.00002 -0.00009 -0.00002 0.00007 -0.00005 -0.00017 0.00013 0.00007 0.00001 -0.00003 0.00000 0.00000 -0.00008 0.00004 -0.00001 0.00004 0.00000 -0.00007 -0.00003 -0.00003 0.00011 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00007 0.00002 0.00004 0.00004 -0.00004 -0.00006 0.00001 0.00001 0.00006 -0.00005 0.00003 -0.00005 0.00006 0.00003 0.00007 -0.00010 0.00004 -0.00014 0.00010 0.00006 -0.00012 0.00006 0.00011 -0.00003 -0.00007 0.00006 -0.00008 0.00002 -0.00017 0.00007 0.00000 0.00013 -0.00010 0.00008 -0.00073 -0.00075 0.00069 0.00058 0.00045 -0.00020 -0.00018 -0.00011 0.00025 0.00027 0.00034 0.00008 0.00010 0.00004 -0.00032 -0.00031 -0.00036 -0.00156 -0.00153 -0.00164 -0.00186 -0.00184 -0.00195 -0.00018 0.00024 0.00013 0.00055 0.00008 -0.00015 0.00018 -0.00005 -0.00003 0.00003 0.00005 0.00002 0.00008 0.00010 0.00000 0.00006 0.00009 -0.00022 -0.00030 -0.00028 -0.00010 -0.00018 -0.00016 -0.00006 -0.00015 -0.00012 0.00018 0.00018 0.00011 0.00008 0.00008 0.00001 0.00010 0.00010 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00007 0.00010 0.00005 0.00038 0.00070 -0.00005 0.00027 0.00014 0.00016 -0.00017 -0.00015 0.00000 -0.00011 0.00030 0.00019 -0.00004 0.00002 -0.00006 0.00000 -0.00015 -0.00023 -0.00003 -0.00011 -0.00009 0.00013 -0.00015 0.00007 0.00015 -0.00007 0.00023 0.00001 -0.00024 0.00023 -0.00032 0.00040 -0.00024 -0.00016 -0.00007 0.00006 -0.00017 0.00001 0.00003 -0.00001 0.00001 0.00007 0.00001 0.00005 0.00008 -0.00001 0.00010 0.00004 -0.00002 0.00002 0.00013 0.00003 0.00004 0.00010 -0.00010 0.00004 0.00005 0.00027 0.00001 0.00006 -0.00012 0.00002 0.00017 0.00002 0.00002 0.00000 0.00021 0.00013 0.00038 0.00041 0.00007 -0.00038 0.00034 0.00002 -0.00010 0.00007 -0.00030 0.00016 0.00046 -0.00009 -0.00019 -0.00003 0.00012 -0.00007 0.00003 0.00005 -0.00007 -0.00007 0.00002 -0.00005 -0.00005 -0.00007 0.00013 0.00002 -0.00001 0.00005 0.00012 -0.00010 -0.00004 -0.00003 0.00013 0.00007 0.00008 -0.00014 -0.00013 -0.00001 -0.00011 0.00003 0.00007 -0.00018 0.00028 -0.00002 0.00013 0.00001 -0.00014 0.00017 0.00009 -0.00028 0.00012 -0.00019 0.00008 0.00008 0.00008 -0.00016 0.00009 -0.00011 0.00002 -0.00012 -0.00016 -0.00038 0.00005 0.00019 0.00041 -0.00198 -0.00204 0.00102 0.00111 0.00092 -0.00021 -0.00011 -0.00019 0.00084 0.00094 0.00086 0.00016 0.00021 0.00013 -0.00088 -0.00082 -0.00091 -0.00431 -0.00409 -0.00442 -0.00480 -0.00459 -0.00492 0.00029 0.00022 0.00075 0.00069 0.00048 0.00033 0.00075 0.00059 0.00001 -0.00009 0.00002 -0.00005 -0.00015 -0.00004 -0.00027 -0.00036 -0.00025 -0.00020 -0.00009 -0.00006 0.00013 0.00024 0.00028 0.00044 0.00055 0.00058 0.00009 0.00009 -0.00002 0.00011 0.00011 0.00000 0.00002 0.00001 -0.00010 -0.00013 -0.00006 -0.00023 -0.00024 -0.00016 -0.00033 -0.00017 -0.00009 -0.00026 0.00117 0.00188 0.00124 0.00195 0.00079 0.00084 0.00006 0.00011 -0.00048 -0.00083 0.00015 -0.00019 -0.00029 -0.00023 -0.00034 -0.00027 -0.00011 -0.00019 0.00021 0.00013 0.00014 0.00029 0.00008 0.00023 0.00004 -0.00011 0.00012 -0.00003 3.47074 2.41083 2.63920 2.77897 2.79023 2.79980 1.94141 2.79954 2.62172 1.93074 2.61830 1.92235 1.91841 2.92569 2.93807 2.08899 2.92341 2.08827 2.09168 2.91343 2.08721 2.09081 2.12540 2.08839 2.08832 2.11867 2.84291 2.70866 2.69626 2.67330 2.63390 2.06833 2.67787 2.06859 2.69608 2.09314 2.08091 2.08118 2.12853 1.97721 1.96700 1.96879 2.13284 2.07292 2.07486 2.09262 2.10694 2.08300 1.91898 1.94883 1.85573 1.92148 1.92588 1.89182 1.95098 1.88680 1.92561 1.88644 1.92623 1.88575 1.94391 1.90515 1.89098 1.93633 1.89919 1.88684 1.91192 1.96484 1.90275 1.91130 1.91236 1.85964 1.91181 1.89725 1.96241 1.91866 1.89971 1.87356 2.11796 2.15852 2.00567 2.18990 2.04395 2.04122 2.22447 1.95673 2.10178 2.12535 2.07991 2.07603 2.13647 2.04848 2.09798 2.08676 2.06750 2.12859 2.12940 2.12133 2.03241 1.93684 1.82406 1.92906 1.91662 1.91134 1.94482 -0.31548 2.80377 -0.72696 -2.79180 1.39711 1.04898 -1.08206 3.14146 -2.97228 1.17987 -0.87980 -1.05942 3.12702 1.05515 2.96274 0.86600 -1.20588 -2.74595 1.39910 -0.66109 0.47354 -1.66459 2.55840 -0.05834 3.03623 3.00527 -0.18335 -3.13998 -0.01019 0.04009 -3.11331 -1.24258 2.96646 0.90784 0.91164 -1.16251 3.06206 2.99910 0.92494 -1.13367 1.21863 -0.92540 -2.97627 -0.91807 -3.06210 1.17021 -3.02611 1.11304 -0.93782 -0.96383 1.19892 -3.05041 1.11054 -3.00989 -0.97604 -3.11389 -0.95114 1.08271 0.97627 3.05989 -1.17577 3.10232 -1.09725 0.95028 -1.10714 0.97648 3.02401 -0.73749 2.26285 2.45236 -0.83049 -0.19375 2.97185 3.08890 -0.02869 -2.99115 0.08371 0.02146 3.09632 -3.11225 0.00536 0.00878 3.12639 3.11995 0.00643 0.04495 -3.06857 -3.13403 0.01881 0.03221 -3.09815 0.01252 -3.14025 3.12634 -0.02644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000025 0.008450 0.002433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.131744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 19 19 19 17 12 14 19 10 11 29 7 12 30 18 33 34 8 9 20 10 21 22 11 23 24 25 26 27 28 13 14 15 16 17 31 18 32 18 35 36 37 1.8368 1.2756 1.3968 1.4704 1.4766 1.4817 1.0274 1.4814 1.3874 1.0217 1.3855 1.0173 1.0152 1.5482 1.5548 1.1054 1.547 1.1051 1.1068 1.5417 1.1045 1.1064 1.1246 1.1051 1.1051 1.1211 1.5045 1.4333 1.4268 1.4145 1.3938 1.0945 1.4171 1.0946 1.4266 1.1076 1.1012 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 10 10 11 7 7 12 18 18 33 5 5 5 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 4 4 4 8 8 25 4 4 4 9 9 27 2 2 5 12 12 14 3 3 13 13 13 17 14 14 18 1 1 15 6 6 16 3 3 3 35 35 36 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 11 29 29 12 30 30 33 34 34 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 5 13 13 14 15 15 13 16 16 17 31 31 18 32 32 15 18 18 16 17 17 35 36 37 36 37 37 121.9442 113.2784 112.679 112.7796 122.1984 118.7912 118.8612 119.8967 120.7248 119.3427 109.9669 111.6505 106.299 110.098 110.3553 108.395 111.7756 108.1097 110.3276 108.0818 110.369 108.0498 111.3767 109.1601 108.3479 110.9477 108.8079 108.107 109.5454 112.5739 109.0126 109.5149 109.5725 106.5512 109.5314 108.7002 112.4331 109.9392 108.8528 107.3475 121.3564 123.6727 114.9121 125.4825 117.0937 116.954 127.445 112.1117 120.4312 121.764 119.1648 118.964 122.4041 117.3804 120.2011 119.5582 118.4544 121.9684 122.0005 121.5493 116.447 110.9795 104.5203 110.5489 109.8112 109.5009 111.4065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 11 11 11 29 29 29 10 10 10 29 29 29 12 12 12 30 30 30 7 7 30 30 33 33 34 34 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 5 5 12 12 15 15 12 12 14 14 3 3 13 13 13 13 31 31 14 14 32 32 1 1 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 14 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 16 35 36 37 8 25 26 8 25 26 9 27 28 9 27 28 8 9 20 8 9 20 2 13 2 13 16 17 16 17 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 14 15 14 15 3 16 3 16 17 31 17 31 18 32 18 32 1 18 1 18 6 17 6 17 6 16 6 -17.9621 160.7609 -41.7101 -160.0221 79.9957 60.1143 -61.991 180.0034 -170.3468 67.5478 -50.4578 -60.7094 179.1527 60.4479 169.8029 49.665 -69.0398 -157.0846 80.3969 -37.6245 27.4072 -95.1112 146.8673 -3.3589 173.9506 172.1462 -10.5442 -179.9352 -0.6029 2.2544 -178.4133 -71.1948 169.9703 52.0141 52.2362 -66.5987 175.4451 171.8509 53.016 -64.9402 69.834 -53.0164 -170.5243 -52.6093 -175.4597 67.0323 -173.4082 63.7414 -53.7666 -55.2288 68.6884 -174.7745 63.6226 -172.4602 -55.923 -178.4142 -54.497 62.0401 55.9438 175.3219 -67.3536 177.7633 -62.8586 54.466 -63.4246 55.9536 173.2781 -42.3219 129.544 140.4388 -47.6952 -11.1461 170.226 176.9777 -1.6501 -171.3523 4.8432 1.2211 177.4167 -178.302 0.3204 0.5222 179.1446 178.7663 0.3793 2.5634 -175.8237 -179.5747 1.0608 1.8407 -177.5238 0.7151 -179.9173 179.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.6109999999998 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0.83096 0.83879 0.75523 1.13207 0.95196 0.96662 0.35996 0.10825 0.13480 1.15912 0.83113 0.82169 0.71082 0.96738 1.03275 1.13165 0.12092 0.22050 0.39937 1.15903 0.83142 0.80963 0.75941 0.96332 0.98801 1.20182 0.23496 0.21857 0.54517 1.17428 0.81416 0.73144 0.54490 0.77937 0.91226 0.93204 -0.00306 0.06454 0.13803 1.17423 0.81417 0.72398 0.62182 0.92407 0.87813 0.88532 0.17283 0.10683 0.12093 1.17425 0.81416 0.72616 0.60660 0.92795 0.89153 0.86457 0.17670 0.15168 0.05935 1.17428 0.81425 0.73214 0.61387 0.90739 0.89104 0.85614 0.21835 0.15032 0.10187 1.17428 0.81425 0.73175 0.61703 0.89070 0.85299 0.91107 0.19296 0.11322 0.16491 1.17442 0.81395 0.78774 0.21685 0.90364 0.85171 0.78231 0.10556 0.08436 0.15997 1.17418 0.81377 0.74910 0.42315 0.91407 0.92466 0.84055 -0.00317 -0.24714 0.20477 1.17434 0.81380 0.77057 0.28249 0.95097 0.79814 0.82957 0.04502 -0.03929 0.14683 1.17430 0.81392 0.74714 0.53890 0.91314 0.94193 0.79394 0.12247 0.09835 0.23141 1.17424 0.81403 0.74376 0.54459 0.92702 0.90988 0.83590 0.24065 0.12569 0.27516 1.17423 0.81391 0.73054 0.72549 0.95283 0.77730 0.90641 0.24476 -0.08005 0.27209 1.17438 0.81398 0.76855 0.25591 0.83690 0.94245 0.80378 -0.10430 -0.40066 0.13538 1.17431 0.81431 0.74908 0.66763 0.94456 0.93795 0.77573 0.16884 0.19557 0.09877 0.51779 0.20595 0.51436 0.26347 0.51571 0.27085 0.51565 0.25957 0.51525 0.26716 0.52441 0.30896 0.52064 0.24606 0.52109 0.25092 0.52256 0.29324 0.51576 0.22232 0.50072 0.19878 0.51721 0.22379 0.51423 0.23514 0.49250 0.19439 0.49656 0.19122 0.52012 0.27255 0.51658 0.24072 0.51879 0.26345 1.4656 2.6985 4.3349 5.3124 -102.4407 -120.3511 -119.8917 -3.2092 5.9173 -8.3465 11.7871 -6.1233 -5.6639 -3.2092 5.9173 -8.3465 153.2930 -67.9917 -5.4861 -19.1999 -2.7274 30.8892 -28.4355 -17.4180 26.1107 -8.1941 -5765.7032 -2217.7378 -582.3315 -77.0672 201.3406 -182.9811 -33.5508 -44.9382 24.0110 -1305.9921 -1064.1253 -478.2511 41.8015 16.2567 -81.5601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.6109999999998 AuxInfo=1/0/N:19,8,9,10,11,15,16,7,13,17,18,14,12,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:37ClO1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s2s5;s12;s3s13;s13;s14;s1s15;s6s16s17;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.276830 0.000000 6.033037 3.285968 0.000000 8.362372 5.433617 7.230982 0.000000 5.480177 2.322539 4.325362 3.659270 0.000000 3.057733 6.532719 4.779343 9.645546 6.511802 0.000000 6.755743 2.846180 5.470286 2.925972 1.481418 7.965912 0.000000 6.937918 4.304073 6.777286 2.470226 2.481491 8.634999 1.548175 0.000000 7.980863 3.334311 5.623211 2.469734 2.512247 8.831131 1.554753 2.543295 0.000000 7.243071 5.215835 7.129155 1.476649 3.101428 8.882571 2.562588 1.546957 2.946608 0.000000 8.208237 4.460564 6.062212 1.481675 3.112386 9.053968 2.557629 2.942021 1.541698 2.470865 0.000000 5.280601 1.275636 3.166091 4.895179 1.387444 5.775637 2.511978 3.768563 3.272448 4.478981 4.068760 0.000000 4.148259 2.453318 2.537706 5.891298 2.438626 4.285667 3.838535 4.851175 4.619273 5.341010 5.122971 1.504458 0.000000 4.648541 3.149802 1.396775 6.936700 3.706994 3.752021 5.050118 6.177240 5.559239 6.561037 5.985468 2.611753 1.433343 0.000000 2.800387 3.556113 3.774225 6.258220 2.923311 3.732744 4.319749 4.941278 5.398743 5.401188 5.797470 2.500864 1.426771 2.438049 0.000000 4.113108 4.475295 2.332209 8.081263 4.871648 2.451312 6.287374 7.273412 6.898154 7.587956 7.225018 3.882286 2.471667 1.414505 2.797229 0.000000 1.836765 4.758587 4.197522 7.494135 4.297052 2.454251 5.707328 6.251632 6.754104 6.603063 7.053886 3.799275 2.464152 2.811839 1.393794 2.417498 0.000000 2.811745 5.178960 3.672825 8.374085 5.157682 1.385525 6.610315 7.352824 7.459214 7.653990 7.739188 4.392394 2.900211 2.481432 2.466457 1.417132 1.426613 0.000000 7.027347 2.915031 1.470359 6.390336 3.997236 6.137385 4.855223 6.257009 4.642163 6.554905 5.072847 3.026060 3.070797 2.507229 4.469650 3.700046 5.214572 4.947459 0.000000 6.981126 2.557466 5.630326 3.891854 2.082241 8.177299 1.105419 2.193029 2.173455 3.516865 3.497433 2.633753 4.050990 5.239719 4.554657 6.484897 5.936416 6.824069 5.068711 0.000000 7.926537 4.896410 7.620638 2.724761 3.416178 9.666110 2.163702 1.105068 2.811045 2.162272 3.341869 4.592656 5.801184 7.108915 5.946542 8.255823 7.271967 8.373466 6.992258 2.459383 0.000000 6.228476 4.528842 6.958623 3.433117 2.680210 8.218473 2.193723 1.106818 3.509413 2.193179 3.942825 3.878101 4.755573 6.163557 4.547050 7.120081 5.776822 7.002412 6.661677 2.570879 1.790018 0.000000 8.069198 2.771153 4.873502 3.436127 2.706731 8.548619 2.182759 3.496499 1.104512 3.942830 2.194163 2.984435 4.320072 5.036826 5.342720 6.429887 6.654801 7.172655 3.759556 2.521038 3.819564 4.344113 0.000000 8.886823 4.037559 6.576646 2.732831 3.442622 9.848759 2.173556 2.820361 1.106398 3.352188 2.168132 4.181545 5.602871 6.559858 6.346712 7.915751 7.724720 8.471270 5.537521 2.443724 2.636568 3.837410 1.789876 0.000000 6.395141 5.126658 6.593380 2.172629 2.846767 7.987838 2.884058 2.195507 3.405926 1.124643 2.796976 4.173114 4.748199 5.922133 4.688109 6.826403 5.782316 6.813737 6.179233 3.905200 3.093246 2.499829 4.219280 4.079327 0.000000 7.719001 6.232038 8.181818 2.113058 4.097838 9.609907 3.512890 2.181689 3.935210 1.105115 3.414011 5.485117 6.284838 7.542699 6.176107 8.497533 7.306168 8.440262 7.650698 4.344684 2.463798 2.539459 4.978891 4.151570 1.787236 0.000000 9.222180 5.143111 6.553456 2.113402 4.116242 9.879088 3.514223 3.935321 2.181743 3.410155 1.105071 4.914867 5.969916 6.677837 6.763738 7.940202 7.994123 8.572435 5.398645 4.328193 4.148359 4.981971 2.552935 2.476805 3.788891 4.217618 0.000000 7.524563 4.270915 5.313005 2.172558 2.832724 8.176647 2.853607 3.375851 2.179617 2.782550 1.121103 3.670393 4.461894 5.210335 5.149750 6.374649 6.308954 6.899768 4.426342 3.861285 4.047938 4.193109 2.490435 3.088719 2.639655 3.784145 1.793557 0.000000 8.873156 6.324241 7.827056 1.027388 4.496482 10.128944 3.919349 3.385586 3.384255 2.099024 2.104681 5.717728 6.583993 7.555342 6.908848 8.635635 8.062927 8.908938 6.978792 4.911250 3.622667 4.249950 4.254801 3.629087 2.556527 2.390507 2.387285 2.567570 0.000000 5.003180 3.223723 4.601174 3.551815 1.021696 6.207943 2.167113 2.620408 3.099715 2.803967 3.231696 2.082627 2.565867 3.824266 2.706450 4.808114 3.971214 4.917578 4.414089 2.955319 3.694609 2.680229 3.428992 4.064661 2.207746 3.730839 4.281556 2.740816 4.234150 0.000000 2.901921 3.748388 4.696060 5.809967 2.655052 4.600855 3.869674 4.218605 5.152756 4.770285 5.578721 2.674721 2.180722 3.434629 1.094481 3.890490 2.148956 3.445449 5.187660 4.095639 5.201745 3.655469 5.303350 6.012448 4.127570 5.435608 6.622878 5.077489 6.493539 2.376283 0.000000 4.993419 5.194225 2.464825 8.903697 5.805370 2.711894 7.186903 8.246421 7.655948 8.518330 7.950503 4.754187 3.444536 2.150172 3.891121 1.094640 3.423083 2.183385 3.896863 7.375279 9.214493 8.154476 7.082870 8.670959 7.755641 9.455322 8.570327 7.066321 9.420926 5.773235 4.984718 0.000000 2.581749 7.150836 5.694469 9.990638 6.926759 1.017268 8.358117 8.873374 9.336072 9.108382 9.533527 6.323251 4.869753 4.566268 4.047327 3.366018 2.660075 2.087956 7.009829 8.573887 9.904620 8.349202 9.153073 10.336793 8.191181 9.743532 10.414392 8.679269 10.456696 6.544884 4.738285 3.723658 0.000000 4.066298 7.026929 4.870242 10.337912 7.212913 1.015175 8.669696 9.437008 9.429164 9.668109 9.646509 6.372742 4.886091 4.083849 4.556240 2.675791 3.374403 2.094639 6.287542 8.869242 10.463955 9.084554 9.051976 10.457193 8.775028 10.439964 10.405550 8.735784 10.805562 6.957947 5.496001 2.507981 1.754290 0.000000 6.844077 3.018194 2.134247 5.455910 3.418698 6.270154 4.282272 5.569660 3.983014 5.669914 4.160628 2.789572 2.944942 2.726763 4.255670 3.951514 5.108551 5.033703 1.107633 4.719516 6.351263 6.041740 3.235754 4.965162 5.253264 6.757772 4.510402 3.407386 5.974283 3.690668 4.864048 4.306512 7.069514 6.528071 0.000000 7.920193 3.925784 2.046068 7.109707 5.040202 6.711529 5.818121 7.219709 5.407166 7.424138 5.722296 4.122562 4.107252 3.330702 5.474664 4.302565 6.095208 5.644142 1.101159 6.044357 7.917611 7.690093 4.456811 6.243622 7.055381 8.521122 5.868386 5.070023 7.616603 5.420221 6.243656 4.234230 7.641393 6.713623 1.807250 0.000000 7.321267 2.210396 2.124060 6.295780 3.811218 6.681895 4.439209 5.941268 4.234389 6.462707 4.976725 2.763848 3.223271 2.963539 4.644015 4.262156 5.545668 5.434095 1.101313 4.444609 6.557360 6.366512 3.268380 5.000479 6.251358 7.560018 5.310249 4.550594 7.000434 4.457628 5.225321 4.560602 7.515403 6.893347 1.803931 1.819528 0.000000 0.5028704 0.1856309 0.1486701 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= 226 226 226 226 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10417 LenP2D= 33113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1279.37264785226 -1278.72438571537 0.648262136882 -1279.41806916659 -0.693683451212 -1279.67198884622 -0.253919679637 -1279.72987664938 -0.057887803159 -1279.76560577564 -0.035729126258 -1279.76846039998 -0.002854624340 -1279.76909306218 -0.000632662201 -1279.76918645035 -0.000093388170 -1279.76919036433 -0.000003913977 -1279.76944387229 -0.000253507964 -1279.76944393954 -0.000000067243 -1279.76944410415 -0.000000164614 -1279.76944449644 -0.000000392293 -1279.76944455525 -0.000000058809 -1279.76944455735 -0.000000002101 -1279.76944455761 -0.000000000254 -1279.76944455760 0.000000000003 -1279.76944455762 -0.000000000016 -1279.76944456 19 1.275905015344e+03 -6.183706455572e+03 2.039221251955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76625138e-01 1.06167403e+00 1.70547860e+00 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 17 8 8 7 7 7 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 0.011147573 0.045293029 0.001214471 -0.025701223 -0.049744316 -0.029924271 0.010838950 -0.024139093 -0.018503720 -0.009405662 -0.002319705 -0.003119642 0.007278493 0.004523440 0.000578987 -0.017577861 -0.002294063 -0.004898676 -0.007793761 -0.005822968 -0.009430849 -0.003362402 0.002638011 -0.000409367 -0.007329191 -0.004145436 0.004819847 -0.008847364 0.003570193 -0.005827662 -0.003112400 -0.007977031 0.002293425 0.012231446 0.033276956 0.019491588 -0.044601408 0.005249706 -0.007225089 0.025627225 0.002637135 0.009222429 0.016955848 0.018400229 0.003095447 -0.000985852 -0.012943317 0.000097084 -0.021590874 -0.021834236 -0.005273926 0.048002672 0.010961883 0.013344500 -0.005274374 -0.007364746 0.009606565 0.003043646 -0.004402375 -0.003532427 -0.004933668 -0.002057676 -0.000228040 0.004022144 0.002686080 -0.004393266 0.004763088 -0.003581498 -0.000309491 -0.005683172 -0.001457543 -0.001702699 0.016555290 0.007770479 0.002108836 -0.003353970 0.005653496 -0.001488325 -0.003063621 -0.003545091 0.004790151 0.015950065 0.001141807 0.005461100 -0.008175851 0.004208602 0.006588152 0.002762957 0.003191506 0.003607730 -0.003578920 0.002273549 -0.002532756 0.003353853 -0.003226373 0.000888718 0.002434368 0.004391470 0.000376763 0.002477811 -0.001296272 0.000504285 0.005141644 0.001266551 0.009931179 -0.000364195 -0.004095387 -0.003735498 -0.007851304 0.003113007 0.004514447 0.049744316 0.012965806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.80336229745 -1279.80343048850 -0.000068191051 -1279.80342659895 0.000003889557 -1279.80343101612 -0.000004417178 -1279.80350758494 -0.000076568818 -1279.80350794930 -0.000000364356 -1279.80350775489 0.000000194413 -1279.80350803971 -0.000000284825 -1279.80350804662 -0.000000006906 -1279.80350804705 -0.000000000438 -1279.80350804721 -0.000000000152 -1279.80350804721 0.000000000000 -1279.80350805 12 1.274514320106e+03 -6.132531596979e+03 2.014493212425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707970 -18.787360 -18.725735 -14.020325 -14.018774 -13.983242 -9.997728 -9.974488 -9.970129 -9.958737 -9.938188 -9.935350 -9.928284 -9.922682 -9.920814 -9.918513 -9.904492 -9.900572 -9.889576 -9.186882 -7.012360 -6.999159 -6.998672 -0.962815 -0.937607 -0.859294 -0.845298 -0.823675 -0.792707 -0.760880 -0.713842 -0.687116 -0.684397 -0.673949 -0.625445 -0.594403 -0.575624 -0.566361 -0.556810 -0.529241 -0.503109 -0.491113 -0.486388 -0.470871 -0.459492 -0.433820 -0.423614 -0.413468 -0.407408 -0.404917 -0.400164 -0.392860 -0.388818 -0.379322 -0.365957 -0.364237 -0.358630 -0.344982 -0.342388 -0.340300 -0.334424 -0.315808 -0.307582 -0.305308 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209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70797 -18.78736 -18.72574 -14.02032 -14.01877 -13.98324 -9.99773 -9.97449 -9.97013 -9.95874 -9.93819 -9.93535 -9.92828 -9.92268 -9.92081 -9.91851 -9.90449 -9.90057 -9.88958 -9.18688 -7.01236 -6.99916 -6.99867 -0.96282 -0.93761 -0.85929 -0.84530 -0.82367 -0.79271 -0.76088 -0.71384 -0.68712 -0.68440 -0.67395 -0.62545 -0.59440 -0.57562 -0.56636 -0.55681 -0.52924 -0.50311 -0.49111 -0.48639 -0.47087 -0.45949 -0.43382 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74383 1.22403 0.97457 1.01033 1.08433 0.93443 1.80182 1.78462 1.80115 0.22747 0.22889 0.22799 0.91008 0.69063 0.89707 0.95385 0.63275 0.95403 1.13251 0.85919 0.96829 0.87690 1.30669 1.03730 1.03583 0.44924 0.26455 0.35559 1.13229 0.85942 0.94189 0.89713 1.11718 1.05439 1.26560 0.30045 0.26001 0.44206 1.15935 0.83107 0.83193 0.75285 1.10125 0.92252 1.02296 0.33834 0.09012 0.22255 1.15918 0.83111 0.82313 0.72949 0.96510 1.03387 1.10662 0.13429 0.23563 0.38142 1.15902 0.83142 0.81156 0.75244 0.96259 1.01346 1.18336 0.21234 0.25237 0.50814 1.17437 0.81416 0.73234 0.56183 0.76312 0.89552 0.92514 0.00321 0.02623 0.16247 1.17428 0.81418 0.72318 0.63599 0.91891 0.87380 0.87368 0.18219 0.12704 0.09933 1.17429 0.81418 0.72552 0.62021 0.91796 0.88961 0.85580 0.16813 0.16311 0.05589 1.17434 0.81429 0.73040 0.63012 0.89540 0.86848 0.85945 0.20906 0.13611 0.11212 1.17434 0.81429 0.73059 0.63266 0.89149 0.82936 0.90392 0.19795 0.09799 0.15684 1.17450 0.81396 0.78499 0.27132 0.89075 0.83209 0.77322 0.08234 0.05976 0.15871 1.17424 0.81396 0.73874 0.45503 0.88899 0.88695 0.86070 -0.04468 -0.11849 0.16399 1.17447 0.81383 0.77205 0.35393 0.94138 0.76272 0.81489 -0.01541 0.02071 0.15936 1.17436 0.81397 0.74963 0.54472 0.91315 0.90032 0.80703 0.14764 0.09692 0.22476 1.17424 0.81411 0.73894 0.55833 0.91000 0.89013 0.85869 0.25531 0.11230 0.25510 1.17437 0.81395 0.72763 0.74521 0.93455 0.73928 0.88967 0.16629 -0.02215 0.22731 1.17441 0.81404 0.76827 0.27846 0.84125 0.91688 0.81005 -0.09966 -0.25721 0.07430 1.17436 0.81429 0.74941 0.69612 0.75112 0.91058 0.97059 0.08864 0.17407 0.20243 0.51449 0.21943 0.51099 0.26823 0.51224 0.27964 0.51172 0.25953 0.51158 0.27385 0.51343 0.32654 0.51621 0.25820 0.51659 0.26393 0.51181 0.30856 0.50763 0.22599 0.49529 0.19544 0.51178 0.21928 0.50944 0.24111 0.48760 0.19180 0.49413 0.19131 0.51280 0.27961 0.51418 0.25989 0.50574 0.21018 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 Cl O O N N N 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 -0.081860 -0.286088 -0.270412 -0.272928 -0.399832 -0.686693 -0.058384 -0.422581 -0.384698 -0.429776 -0.429421 0.158346 0.180579 0.202061 -0.372511 -0.567147 -0.396111 0.679227 -0.531600 0.266082 0.220778 0.208123 0.228745 0.214571 0.160035 0.225591 0.219478 0.179629 0.266373 0.309267 0.268939 0.249452 0.320600 0.314560 0.207587 0.225929 0.284089 0.00000 1.68089664e-02 8.85532072e-01 1.36073399e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0427 2.2508 3.4586 4.1268 -98.9490 -122.3336 -120.5469 -0.0939 1.1543 -5.2373 14.9942 -8.3904 -6.6037 -0.0939 1.1543 -5.2373 120.6495 -78.1551 6.9357 -38.6656 14.1212 34.9767 -45.9789 -21.8534 19.3104 -0.0360 -5691.7409 -2211.9896 -651.1461 -196.5844 241.1546 -352.9750 162.4054 100.2136 202.7455 -1391.9855 -1134.3930 -484.2416 102.5394 35.1172 -144.3583 0 -1279.803508 8.752E-9 5.963E-5 11.1477867,-6.238078,-4.9097087,-0.0698169,0.8582209,-3.8937673 C01 [X(C13H18Cl1N3O2)] 0.016809 0.8855321 1.360734 @ -0.000009077 -0.000068443 0.000020946 -0.000045029 -0.000153524 -0.000081657 0.000079019 0.000183870 -0.000104348 0.000131262 0.000022046 0.000039593 0.000059011 -0.000016331 -0.000024443 -0.000008897 0.000021786 -0.000002449 0.000006686 -0.000038935 0.000004779 -0.000009705 0.000012778 0.000014350 -0.000010656 -0.000017207 -0.000009700 -0.000093251 -0.000072021 0.000033794 -0.000079923 0.000081417 -0.000019362 0.000061966 0.000168799 0.000148237 -0.000080888 0.000022367 -0.000076503 -0.000037499 -0.000235842 0.000078988 0.000045036 -0.000027781 0.000052913 0.000054320 0.000117589 -0.000002556 -0.000051986 0.000168170 -0.000077048 0.000048488 -0.000136981 0.000043500 -0.000101870 -0.000127940 0.000038553 -0.000013190 0.000012860 -0.000009396 0.000004572 -0.000001564 -0.000002024 0.000007965 0.000008788 -0.000004214 0.000002057 0.000003752 0.000002581 -0.000000415 0.000000146 -0.000005634 0.000031570 0.000014561 0.000002415 0.000006782 0.000009841 0.000004649 0.000002909 -0.000009166 0.000001087 0.000026097 -0.000007336 0.000006360 -0.000027054 -0.000014528 -0.000043864 -0.000017865 0.000024657 -0.000014125 -0.000003307 0.000004684 -0.000012659 -0.000010105 -0.000015807 0.000003974 0.000000118 -0.000001416 0.000001962 0.000003836 -0.000008303 -0.000006125 -0.000003050 0.000025583 0.000002621 0.000017001 0.000022880 0.000003785 0.000015073 0.000026554 -0.000008980 265.6109999999998 AuxInfo=1/0/N:19,8,9,10,11,15,16,7,13,17,18,14,12,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:37ClO1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s2s5;s12;s3s13;s13;s14;s1s15;s6s16s17;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000042499 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.6109999999998 0 1 AuxInfo=1/0/N:19,8,9,10,11,15,16,7,13,17,18,14,12,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:37ClO1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s2s5;s12;s3s13;s13;s14;s1s15;s6s16s17;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26851.inp" -scrdir="/scratch/" chk=000042499-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 000042499 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 35 16 16 14 14 14 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 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 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 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 (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| 0.000223 0.000066 0.080017 0.027899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.7205797708 234 540 234 75 75 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 37 37 37 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 0 265.6109999999998 AuxInfo=1/0/N:19,8,9,10,11,15,16,7,13,17,18,14,12,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:37ClO1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s2s5;s12;s3s13;s13;s14;s1s15;s6s16s17;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.276829 0.000000 6.033036 3.285968 0.000000 8.362371 5.433617 7.230983 0.000000 5.480177 2.322539 4.325363 3.659270 0.000000 3.057733 6.532719 4.779343 9.645546 6.511802 0.000000 6.755743 2.846180 5.470286 2.925972 1.481417 7.965912 0.000000 6.937917 4.304073 6.777286 2.470226 2.481490 8.634999 1.548175 0.000000 7.980863 3.334312 5.623212 2.469734 2.512247 8.831131 1.554754 2.543295 0.000000 7.243070 5.215835 7.129155 1.476648 3.101428 8.882571 2.562587 1.546957 2.946607 0.000000 8.208237 4.460563 6.062212 1.481676 3.112386 9.053968 2.557630 2.942021 1.541698 2.470866 0.000000 5.280601 1.275636 3.166091 4.895179 1.387444 5.775637 2.511978 3.768563 3.272448 4.478981 4.068760 0.000000 4.148258 2.453318 2.537706 5.891298 2.438627 4.285666 3.838535 4.851175 4.619274 5.341010 5.122971 1.504459 0.000000 4.648541 3.149803 1.396775 6.936700 3.706995 3.752021 5.050119 6.177241 5.559239 6.561037 5.985468 2.611754 1.433343 0.000000 2.800387 3.556112 3.774225 6.258220 2.923311 3.732744 4.319749 4.941278 5.398743 5.401188 5.797470 2.500864 1.426770 2.438050 0.000000 4.113107 4.475295 2.332209 8.081263 4.871648 2.451312 6.287374 7.273412 6.898154 7.587956 7.225019 3.882287 2.471667 1.414505 2.797229 0.000000 1.836764 4.758587 4.197523 7.494134 4.297051 2.454252 5.707327 6.251631 6.754104 6.603063 7.053886 3.799274 2.464151 2.811839 1.393794 2.417498 0.000000 2.811744 5.178960 3.672825 8.374084 5.157682 1.385525 6.610315 7.352823 7.459214 7.653990 7.739187 4.392394 2.900210 2.481432 2.466457 1.417131 1.426613 0.000000 7.027347 2.915031 1.470359 6.390336 3.997237 6.137386 4.855223 6.257009 4.642163 6.554905 5.072847 3.026060 3.070798 2.507229 4.469651 3.700047 5.214572 4.947459 0.000000 6.981125 2.557465 5.630326 3.891854 2.082241 8.177299 1.105420 2.193030 2.173455 3.516865 3.497433 2.633753 4.050990 5.239719 4.554657 6.484897 5.936415 6.824068 5.068710 0.000000 7.926536 4.896409 7.620638 2.724761 3.416177 9.666110 2.163702 1.105068 2.811045 2.162272 3.341869 4.592656 5.801184 7.108916 5.946542 8.255823 7.271967 8.373466 6.992258 2.459384 0.000000 6.228476 4.528843 6.958623 3.433117 2.680210 8.218474 2.193723 1.106818 3.509414 2.193179 3.942826 3.878101 4.755574 6.163558 4.547051 7.120082 5.776822 7.002412 6.661677 2.570879 1.790018 0.000000 8.069197 2.771153 4.873503 3.436126 2.706731 8.548619 2.182759 3.496498 1.104512 3.942829 2.194163 2.984435 4.320072 5.036826 5.342720 6.429888 6.654801 7.172655 3.759557 2.521038 3.819564 4.344113 0.000000 8.886823 4.037559 6.576646 2.732831 3.442622 9.848759 2.173557 2.820362 1.106398 3.352189 2.168132 4.181545 5.602871 6.559858 6.346713 7.915752 7.724720 8.471270 5.537521 2.443724 2.636569 3.837411 1.789875 0.000000 6.395141 5.126658 6.593381 2.172628 2.846768 7.987838 2.884058 2.195506 3.405926 1.124642 2.796976 4.173115 4.748199 5.922135 4.688110 6.826404 5.782317 6.813737 6.179234 3.905200 3.093246 2.499829 4.219280 4.079327 0.000000 7.719001 6.232038 8.181818 2.113057 4.097838 9.609908 3.512890 2.181689 3.935209 1.105115 3.414011 5.485117 6.284839 7.542700 6.176108 8.497533 7.306168 8.440262 7.650698 4.344684 2.463798 2.539459 4.978891 4.151570 1.787236 0.000000 9.222179 5.143111 6.553457 2.113402 4.116242 9.879088 3.514223 3.935321 2.181744 3.410156 1.105071 4.914867 5.969916 6.677838 6.763738 7.940203 7.994123 8.572434 5.398645 4.328194 4.148359 4.981971 2.552935 2.476805 3.788891 4.217618 0.000000 7.524562 4.270914 5.313005 2.172558 2.832724 8.176647 2.853607 3.375851 2.179616 2.782551 1.121102 3.670392 4.461894 5.210336 5.149750 6.374649 6.308954 6.899767 4.426341 3.861285 4.047938 4.193110 2.490434 3.088718 2.639656 3.784145 1.793557 0.000000 8.873156 6.324241 7.827057 1.027388 4.496483 10.128944 3.919350 3.385586 3.384255 2.099024 2.104681 5.717728 6.583994 7.555342 6.908849 8.635636 8.062927 8.908937 6.978792 4.911250 3.622668 4.249951 4.254800 3.629087 2.556528 2.390507 2.387285 2.567570 0.000000 5.003179 3.223722 4.601174 3.551815 1.021696 6.207943 2.167113 2.620408 3.099715 2.803966 3.231696 2.082627 2.565867 3.824266 2.706450 4.808114 3.971213 4.917578 4.414089 2.955319 3.694610 2.680230 3.428991 4.064661 2.207747 3.730839 4.281556 2.740816 4.234150 0.000000 2.901920 3.748388 4.696060 5.809967 2.655052 4.600854 3.869674 4.218605 5.152756 4.770285 5.578722 2.674722 2.180722 3.434629 1.094481 3.890490 2.148955 3.445448 5.187661 4.095639 5.201745 3.655469 5.303350 6.012449 4.127570 5.435608 6.622878 5.077490 6.493539 2.376283 0.000000 4.993418 5.194225 2.464825 8.903697 5.805370 2.711894 7.186903 8.246421 7.655948 8.518329 7.950503 4.754187 3.444535 2.150172 3.891121 1.094639 3.423083 2.183384 3.896863 7.375279 9.214493 8.154476 7.082870 8.670960 7.755641 9.455322 8.570327 7.066321 9.420926 5.773234 4.984718 0.000000 2.581749 7.150836 5.694469 9.990637 6.926759 1.017268 8.358117 8.873374 9.336072 9.108381 9.533527 6.323251 4.869752 4.566268 4.047327 3.366018 2.660075 2.087956 7.009830 8.573887 9.904620 8.349202 9.153073 10.336793 8.191181 9.743532 10.414392 8.679269 10.456696 6.544884 4.738285 3.723657 0.000000 4.066298 7.026929 4.870242 10.337911 7.212913 1.015175 8.669696 9.437008 9.429164 9.668109 9.646509 6.372743 4.886091 4.083849 4.556240 2.675791 3.374403 2.094639 6.287543 8.869242 10.463955 9.084554 9.051976 10.457194 8.775028 10.439964 10.405550 8.735784 10.805563 6.957947 5.496001 2.507981 1.754290 0.000000 6.844076 3.018194 2.134247 5.455910 3.418699 6.270154 4.282272 5.569660 3.983015 5.669914 4.160628 2.789572 2.944942 2.726763 4.255670 3.951514 5.108551 5.033702 1.107633 4.719516 6.351263 6.041741 3.235755 4.965162 5.253264 6.757772 4.510402 3.407386 5.974283 3.690667 4.864048 4.306513 7.069514 6.528072 0.000000 7.920193 3.925784 2.046069 7.109707 5.040202 6.711529 5.818122 7.219709 5.407166 7.424138 5.722296 4.122562 4.107252 3.330702 5.474664 4.302565 6.095208 5.644142 1.101159 6.044357 7.917611 7.690094 4.456811 6.243622 7.055381 8.521122 5.868386 5.070022 7.616603 5.420221 6.243656 4.234230 7.641394 6.713624 1.807250 0.000000 7.321267 2.210395 2.124060 6.295780 3.811218 6.681895 4.439209 5.941267 4.234389 6.462707 4.976724 2.763848 3.223272 2.963539 4.644015 4.262157 5.545668 5.434095 1.101312 4.444608 6.557360 6.366512 3.268380 5.000478 6.251358 7.560018 5.310248 4.550593 7.000434 4.457627 5.225321 4.560602 7.515403 6.893348 1.803931 1.819528 0.000000 C13H18ClN3O2 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 0 265.6109999999998 AuxInfo=1/0/N:19,8,9,10,11,15,16,7,13,17,18,14,12,1,6,4,5,2,3/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:37ClO1ONNNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s2s5;s12;s3s13;s13;s14;s1s15;s6s16s17;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5028704 0.1856309 0.1486701 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= 11935 NPrTT= 59792 LenC2= 10417 LenP2D= 33113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1279.44372644463 -1278.78561324219 0.658113202447 -1279.39966297958 -0.614049737396 -1279.67869733111 -0.279034351524 -1279.76686208695 -0.088164755847 -1279.79825807536 -0.031395988411 -1279.80237712606 -0.004119050694 -1279.80336633827 -0.000989212217 -1279.80350776803 -0.000141429757 -1279.80351527220 -0.000007504173 -1279.80348838750 0.000026884706 -1279.80348812546 0.000000262034 -1279.80348878824 -0.000000662781 -1279.80348887815 -0.000000089901 -1279.80348893483 -0.000000056687 -1279.80348893722 -0.000000002386 -1279.80348893739 -0.000000000171 -1279.80348893739 0.000000000003 -1279.80348893742 -0.000000000033 -1279.80348894 19 1.274514576592e+03 -6.132532337123e+03 2.014493691823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501023. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.41D+02 1.38D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D+02 2.31D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 4.57D-01 8.05D-02. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.81D-04 1.72D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.15D-08 2.52D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 6.75D-12 4.29D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.10D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 529 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.002 -15.204 197.541 -14.187 -3.297 115.727 400.436 -40.546 379.539 -44.686 8.455 200.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2991.100S 2017-05-14T22:52:13.000+02:00 -100.70795 -18.78737 -18.72573 -14.02030 -14.01877 -13.98325 -9.99772 -9.97449 -9.97013 -9.95873 -9.93818 -9.93535 -9.92828 -9.92268 -9.92082 -9.91851 -9.90449 -9.90057 -9.88958 -9.18686 -7.01234 -6.99914 -6.99865 -0.96282 -0.93760 -0.85929 -0.84529 -0.82368 -0.79270 -0.76088 -0.71384 -0.68711 -0.68440 -0.67395 -0.62544 -0.59440 -0.57562 -0.56636 -0.55681 -0.52924 -0.50311 -0.49111 -0.48639 -0.47087 -0.45949 -0.43382 -0.42361 -0.41347 -0.40741 -0.40492 -0.40017 -0.39286 -0.38882 -0.37932 -0.36596 -0.36423 -0.35863 -0.34498 -0.34239 -0.34030 -0.33442 -0.31581 -0.30758 -0.30531 -0.29149 -0.28650 -0.28129 -0.27849 -0.26795 -0.25493 -0.21397 -0.19960 -0.19505 -0.18147 -0.17175 -0.05116 -0.03757 -0.02144 0.00671 0.04714 0.04853 0.05930 0.06974 0.08553 0.09058 0.09935 0.10565 0.10878 0.11277 0.12416 0.12835 0.13661 0.14759 0.15552 0.15599 0.16001 0.16927 0.17578 0.17900 0.18277 0.18461 0.19364 0.19704 0.20194 0.20534 0.21453 0.21950 0.22109 0.22956 0.23392 0.23867 0.24527 0.26093 0.27525 0.28084 0.28112 0.28438 0.29338 0.29884 0.30965 0.31840 0.31966 0.33411 0.33681 0.34325 0.35119 0.35949 0.36350 0.37350 0.37843 0.37985 0.39689 0.39824 0.39908 0.40750 0.41324 0.41851 0.43193 0.43822 0.44301 0.44856 0.46838 0.47192 0.47398 0.48435 0.49293 0.50140 0.51141 0.52776 0.53710 0.54426 0.55541 0.57513 0.59621 0.60711 0.62620 0.64667 0.65689 0.66870 0.67108 0.69762 0.70782 0.71833 0.74909 0.77687 0.79421 0.81149 0.81655 0.82503 0.82901 0.85226 0.86147 0.88184 0.89069 0.89799 0.90242 0.91540 0.93528 0.95153 0.95551 0.97066 0.99280 1.00530 1.01484 1.02801 1.04224 1.05483 1.07458 1.09765 1.10068 1.11018 1.11384 1.12782 1.14373 1.15665 1.17531 1.18019 1.19264 1.21324 1.22520 1.24524 1.25801 1.32546 1.34296 1.37352 1.42593 1.44619 1.46418 1.53426 1.74734 1.78480 5.87435 5.90974 5.91975 8.82677 22.28137 22.47212 22.49988 22.53576 22.57505 22.58247 22.59709 22.60261 22.65939 22.67520 22.68679 22.69786 22.78224 31.48326 31.49121 31.51143 41.56167 41.59164 217.72993 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 Cl O O N N N 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 -0.081905 -0.286104 -0.270386 -0.272971 -0.399826 -0.686657 -0.058306 -0.422645 -0.384547 -0.429646 -0.429562 0.158354 0.180684 0.201969 -0.372621 -0.567215 -0.395978 0.679192 -0.531648 0.266041 0.220756 0.208126 0.228752 0.214545 0.160012 0.225574 0.219495 0.179653 0.266381 0.309236 0.268983 0.249471 0.320595 0.314562 0.207590 0.225951 0.284092 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 Cl O O N N N C C C C C C C C C C C C C -0.081905 -0.286104 -0.270386 -0.006590 -0.090590 -0.051500 0.207735 0.006238 0.058750 -0.044060 -0.030414 0.158354 0.180684 0.201969 -0.103638 -0.317744 -0.395978 0.679192 0.185985 0.00000 8.05152015e-02 -5.38742144e-01 -1.52948398e+00 2.43002156e+02 -1.52037327e+01 1.97540682e+02 -1.41869533e+01 -3.29660456e+00 1.15727350e+02 -13.2986 -3.1103 0.0009 0.0017 0.0020 5.5377 17.7247 33.6896 45.7869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3816 33.5414 45.6902 58.8683 86.7290 101.1328 127.5590 150.5775 190.8242 202.6358 218.5076 229.5873 244.7862 253.7027 278.3238 295.3992 315.3960 348.3701 362.9692 378.4620 398.4122 408.5119 430.7605 452.6818 468.7741 474.4897 498.7663 546.4900 551.0707 600.4462 616.4217 626.7972 672.6188 688.6168 714.7440 721.6202 749.9149 789.4567 799.8040 844.8045 859.5045 874.2797 884.7204 903.1854 924.1248 953.0657 1005.2820 1024.4672 1028.0226 1046.5552 1061.1083 1091.1212 1102.6902 1117.3021 1125.5594 1135.6054 1155.0409 1175.6641 1186.7711 1193.4878 1235.7899 1247.9080 1251.6002 1282.5752 1295.0054 1304.9935 1313.7585 1329.2729 1339.1051 1358.3921 1379.9609 1386.9610 1414.3287 1438.2418 1447.7822 1449.0893 1452.5652 1453.1229 1455.9969 1469.4137 1476.9310 1481.2703 1504.6492 1544.1043 1582.4066 1618.2458 1643.7532 2799.1595 2842.2841 2971.2517 2997.4903 3002.2910 3027.1480 3036.3509 3041.5723 3065.8267 3072.5805 3082.7796 3122.2258 3154.4265 3156.9294 3459.1176 3539.5927 3554.3662 3701.7518 4.7695 4.3770 4.0724 4.7578 5.3813 3.8355 5.4156 5.7406 2.8434 3.9506 2.0184 3.2672 4.2594 3.9780 2.0375 5.0005 3.0912 6.4307 3.1822 2.2603 2.9014 1.2516 2.8024 2.1495 3.0527 1.5909 1.9095 3.6334 1.2821 5.0512 3.3872 3.2304 5.0856 2.1049 5.6397 3.5156 4.8280 3.2593 1.8193 3.9696 1.9083 2.3677 1.4114 2.3931 6.3972 2.7035 1.5240 2.4731 2.8924 1.6673 1.7194 1.4824 2.5144 1.2874 2.2782 2.3957 1.4737 1.1841 1.6434 2.5987 1.6824 1.3915 1.4261 1.2723 2.7188 1.7725 1.3461 1.5701 1.4609 1.3403 3.0767 1.4642 4.8380 1.1418 1.5028 1.2938 1.3244 1.1341 1.2855 1.0904 1.0718 1.1421 4.2227 6.6293 6.2826 1.7043 2.5947 1.0715 1.0709 1.0345 1.0621 1.0619 1.0844 1.0863 1.0885 1.1020 1.1024 1.0972 1.1055 1.0908 1.0917 1.0753 1.0774 1.0454 1.1037 0.0008 0.0029 0.0050 0.0097 0.0238 0.0231 0.0519 0.0767 0.0610 0.0956 0.0568 0.1015 0.1504 0.1509 0.0930 0.2571 0.1812 0.4598 0.2470 0.1907 0.2713 0.1231 0.3064 0.2595 0.3952 0.2110 0.2799 0.6393 0.2294 1.0730 0.7583 0.7478 1.3556 0.5881 1.6975 1.0786 1.5997 1.1968 0.6857 1.6692 0.8306 1.0663 0.6509 1.1502 3.2188 1.4469 0.9074 1.5293 1.8010 1.0759 1.1406 1.0398 1.8013 0.9469 1.7005 1.8203 1.1584 0.9643 1.3638 2.1809 1.5138 1.2768 1.3162 1.2331 2.6864 1.7785 1.3689 1.6346 1.5435 1.4571 3.4520 1.6595 5.7019 1.3916 1.8559 1.6007 1.6465 1.4110 1.6056 1.3872 1.3775 1.4765 5.6326 9.3126 9.2689 2.6296 4.1305 4.9465 5.0971 5.3808 5.6226 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