Gaussian 09 GINC-KIMIK2031 CBGUSER 000190655 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 358.66630319999973 0 1 AuxInfo=1/0/N:19,13,11,26,25,24,22,23,21,20,12,16,17,15,14,9,8,10,18,1,2,6,7,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.2,24.1/rA:44ClFOOO1NN2CC3C3CCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s7s8;;s6s11;s11;s4;s7s14;s1s9;s2s9;s3s5s6;s13;s14;s15;s16;s17;s22s23;s20;s21s25;s8;s11;s11;s12;s12;s13;s13;s6;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13104.inp" -scrdir="/scratch/" chk=000190655.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190655 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 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 11 11 11 11 12 12 13 13 13 14 14 15 16 17 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 16 17 8 18 10 14 18 12 18 34 10 15 9 10 27 16 17 12 13 28 29 30 31 19 32 33 15 20 21 22 23 35 36 37 25 38 26 39 24 40 24 41 42 26 43 44 1.7214 1.3291 1.457 1.4031 1.4363 1.3918 1.2108 1.4868 1.3903 1.0238 1.3155 1.4196 1.5041 1.5 1.1296 1.4031 1.4044 1.5342 1.5339 1.1088 1.1092 1.1144 1.1174 1.5267 1.1078 1.108 1.4315 1.3926 1.3998 1.3954 1.3993 1.0961 1.0963 1.0964 1.3941 1.0861 1.393 1.0887 1.4001 1.0904 1.3967 1.0898 1.0915 1.4132 1.0909 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 10 12 12 18 10 3 3 3 9 9 10 8 8 16 4 4 7 12 12 12 13 13 28 6 6 6 11 11 30 11 11 11 19 19 32 4 4 15 7 7 14 1 1 9 2 2 9 3 3 5 13 13 13 35 35 36 14 14 25 15 15 26 16 16 24 17 17 24 22 22 23 20 20 26 21 21 25 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 14 18 34 34 15 9 10 27 10 27 27 16 17 17 7 8 8 13 28 29 28 29 29 11 30 31 30 31 31 19 32 33 32 33 33 15 20 20 14 21 21 9 22 22 9 23 23 5 6 6 35 36 37 36 37 37 25 38 38 26 39 39 24 40 40 24 41 41 23 42 42 26 43 43 25 44 44 116.5984 103.7722 118.2568 116.1523 117.4205 105.9698 107.1091 105.2085 109.3402 111.8656 112.1664 110.8173 121.1517 122.3302 116.5158 113.9348 112.7944 133.2708 112.9016 110.1325 108.764 110.0064 109.6825 105.0485 113.3341 106.8278 108.6646 111.0675 109.9409 106.7401 111.525 110.1028 109.9823 109.443 109.6656 105.9685 108.3516 128.2891 123.3593 107.9712 132.2942 119.7345 118.8613 118.8937 122.2446 118.6364 118.3934 122.9664 122.7019 107.3161 129.861 111.778 111.1566 111.6823 107.3339 107.3546 107.2904 115.606 121.6878 122.7062 117.2039 120.5483 122.2478 119.2412 120.2906 120.4677 118.3982 120.8429 120.7571 120.6314 119.6123 119.7562 122.0578 119.2135 118.7287 122.0385 119.3515 118.6101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 18 18 18 8 8 14 14 10 10 18 18 18 34 34 34 12 12 34 34 15 15 10 10 3 3 10 10 27 27 3 3 9 9 27 27 8 8 17 17 8 8 16 16 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 4 4 20 20 4 4 15 15 7 7 14 14 1 1 9 9 2 2 9 9 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 20 20 43 43 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 8 8 8 18 18 10 10 14 14 12 12 12 12 12 12 18 18 18 18 10 10 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 26 26 26 26 9 10 27 5 6 7 8 15 20 11 30 31 11 30 31 3 5 3 5 4 8 14 21 16 17 16 17 16 17 4 7 4 7 4 7 1 22 1 22 2 23 2 23 6 30 31 6 30 31 6 30 31 19 32 33 19 32 33 19 32 33 35 36 37 35 36 37 35 36 37 7 21 7 21 25 38 25 38 26 39 26 39 24 40 24 40 24 41 24 41 26 43 26 43 25 44 25 44 23 42 23 42 22 42 22 42 21 44 21 44 -120.9437 119.88 0.8198 7.3274 -169.0329 -0.1907 179.7741 0.1166 -179.9702 86.6616 -150.6908 -35.8698 -61.1565 61.4911 176.3121 -159.1598 24.8309 -11.7477 172.2429 0.1791 -179.7763 -0.0953 179.9509 166.0726 -14.4904 -79.1381 100.2989 46.101 -134.462 -101.7097 78.2461 142.3397 -37.7046 16.3588 -163.6855 0.2014 179.9631 -179.2669 0.4948 0.7015 179.9863 -179.837 -0.5521 70.9782 -49.2895 -167.2009 -52.4189 -172.6866 69.402 -167.0388 72.6936 -45.2179 176.8278 -61.4774 54.9337 -59.7053 61.9894 178.4005 55.3628 177.0576 -66.5313 -60.5532 179.5365 59.7459 177.3708 57.4604 -62.3301 61.5237 -58.3866 -178.1772 -0.0202 179.9404 -179.9386 0.022 -179.9207 0.1421 -0.0193 -179.9565 179.9371 -0.0981 -0.0123 179.9525 179.4795 -0.249 -0.2821 179.9894 179.6747 -0.8006 0.3882 179.9129 0.0085 -179.977 179.945 -0.0405 0.0022 179.9868 -179.962 0.0226 0.0961 -179.7996 179.8241 -0.0716 -0.1453 179.7502 -179.6704 0.2251 -0.0004 -179.985 179.9852 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 15759 LenP2D= 47761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.45D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00166 0.00320 0.00328 0.00412 0.00413 0.00732 0.01000 0.01494 0.01580 0.01747 0.01780 0.01823 0.01927 0.02008 0.02062 0.02067 0.02090 0.02111 0.02117 0.02123 0.02129 0.02139 0.02158 0.02168 0.02177 0.02229 0.02348 0.03168 0.03415 0.03548 0.04081 0.04543 0.04801 0.04857 0.05319 0.05495 0.05570 0.06088 0.06732 0.07356 0.08321 0.08513 0.08638 0.09574 0.12154 0.12358 0.12830 0.15906 0.15983 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16021 0.16106 0.18555 0.21228 0.21770 0.21966 0.22002 0.22046 0.22254 0.22470 0.22622 0.23455 0.24054 0.24587 0.24741 0.24978 0.25005 0.25019 0.25337 0.25822 0.26104 0.28619 0.29084 0.29279 0.29648 0.29917 0.30752 0.31846 0.32059 0.32132 0.32701 0.32740 0.32810 0.32824 0.33060 0.33810 0.34086 0.34111 0.34363 0.34660 0.34724 0.34780 0.34837 0.34882 0.35021 0.35333 0.35474 0.36551 0.37566 0.38865 0.41265 0.42276 0.42476 0.42696 0.43155 0.43931 0.45238 0.45530 0.45709 0.45806 0.46115 0.46266 0.46745 0.47993 0.50465 0.55806 0.57986 0.60038 0.95536 RFO step: Lambda=-5.65724568D-08. 1 2 0.00106861 0.00000086 0.00000045 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.44838 2.64969 2.81328 2.70094 2.70957 2.66987 2.37348 2.78383 2.58815 1.92857 2.49627 2.68876 2.86611 2.83429 2.09565 2.67455 2.67613 2.92245 2.92077 2.09296 2.09637 2.09308 2.08528 2.91797 2.09565 2.09747 2.69163 2.64506 2.66434 2.66257 2.64995 2.09069 2.08869 2.09019 2.67508 2.06528 2.66960 2.06636 2.66772 2.06516 2.66784 2.06571 2.06803 2.69252 2.06960 2.06941 2.00291 1.80500 2.13106 2.10436 2.04711 1.83466 1.92476 1.88269 1.86438 1.96581 1.91632 1.90684 2.14608 2.12245 2.01463 2.00106 2.01694 2.26439 1.98843 1.90193 1.88291 1.91778 1.90575 1.86261 1.98245 1.89181 1.86453 1.91793 1.91975 1.88423 1.96409 1.91243 1.90717 1.90378 1.91158 1.86199 1.88003 2.24203 2.16113 1.90400 2.28439 2.09479 2.09252 2.04417 2.14637 2.06931 2.05172 2.16214 2.16818 1.89008 2.22490 1.93719 1.94582 1.93552 1.88219 1.87849 1.88196 2.01722 2.13418 2.13178 2.04636 2.10892 2.12790 2.07614 2.09473 2.11231 2.06580 2.08792 2.12945 2.10119 2.08866 2.09332 2.12438 2.07817 2.08063 2.12249 2.08407 2.07663 -1.94357 2.18623 0.13808 0.00890 -3.12598 -0.00910 -3.11201 0.00831 -3.13380 1.77104 -2.37521 -0.34876 -1.33045 0.80648 2.83292 -3.11558 0.03300 -0.01283 3.13575 0.00577 3.10198 -0.00004 3.13799 2.23304 -0.90194 -1.94591 1.20230 0.18323 -2.95174 -1.08598 2.10133 3.06899 -0.02688 0.93450 -2.16137 0.03665 -3.12199 -3.11118 0.01337 -0.01474 3.12077 3.13300 -0.01468 1.11225 -1.01019 -3.08226 -1.03609 3.12466 1.05258 -3.05204 1.10871 -0.96337 3.11040 -1.05149 0.98286 -1.03310 1.08820 3.12255 1.00422 3.12553 -1.12331 -1.04180 -3.14052 1.04538 3.11517 1.01645 -1.08084 1.08323 -1.01548 -3.11277 -0.00553 3.13918 3.13655 -0.00193 -3.13880 0.00023 0.00220 3.14123 -3.13678 0.00286 0.00092 3.14056 3.12067 -0.01638 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0.00010 0.00008 0.00003 0.00002 0.00005 0.00004 -0.00021 -0.00010 -0.00014 -0.00003 0.00010 -0.00001 0.00008 -0.00003 0.00003 0.00004 0.00006 0.00007 -0.00004 -0.00001 0.00013 0.00006 0.00023 -0.00005 0.00007 -0.00011 -0.00011 -0.00001 -0.00006 0.00000 -0.00004 -0.00013 0.00003 -0.00005 -0.00004 -0.00002 0.00005 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00013 -0.00005 0.00006 -0.00009 0.00001 0.00006 -0.00001 -0.00002 -0.00016 -0.00001 0.00012 0.00007 0.00000 0.00002 -0.00003 -0.00005 0.00001 0.00004 0.00015 0.00002 -0.00006 0.00000 -0.00016 0.00003 0.00004 0.00019 -0.00019 0.00002 -0.00005 -0.00003 -0.00011 0.00016 0.00001 -0.00008 0.00002 0.00001 0.00007 -0.00001 -0.00006 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00007 -0.00001 0.00008 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00021 0.00024 0.00025 -0.00145 -0.00171 -0.00015 0.00002 0.00024 0.00003 0.00241 0.00261 0.00257 0.00308 0.00328 0.00324 -0.00054 -0.00081 -0.00119 -0.00146 0.00000 -0.00021 0.00016 0.00005 -0.00011 -0.00022 -0.00015 -0.00026 0.00002 -0.00009 -0.00070 -0.00049 -0.00066 -0.00045 -0.00086 -0.00065 0.00015 0.00002 0.00026 0.00012 -0.00002 -0.00012 -0.00012 -0.00022 -0.00004 -0.00034 -0.00029 -0.00017 -0.00046 -0.00042 -0.00019 -0.00048 -0.00043 -0.00030 -0.00037 -0.00026 -0.00016 -0.00023 -0.00012 -0.00021 -0.00028 -0.00017 0.00002 0.00001 -0.00003 -0.00005 -0.00006 -0.00010 -0.00002 -0.00003 -0.00007 -0.00025 -0.00016 -0.00006 0.00004 0.00024 0.00013 0.00000 -0.00011 0.00008 0.00006 -0.00004 -0.00006 -0.00008 -0.00012 0.00005 0.00002 0.00003 0.00001 0.00013 0.00011 -0.00003 -0.00006 0.00008 0.00005 0.00001 0.00001 0.00003 0.00003 -0.00015 -0.00010 -0.00011 -0.00006 0.00006 0.00001 0.00008 0.00003 0.00003 0.00003 0.00005 0.00005 3.44834 2.64967 2.81341 2.70100 2.70981 2.66982 2.37355 2.78372 2.58804 1.92857 2.49622 2.68876 2.86607 2.83416 2.09568 2.67450 2.67609 2.92242 2.92082 2.09295 2.09635 2.09312 2.08528 2.91797 2.09567 2.09745 2.69161 2.64506 2.66431 2.66257 2.64992 2.09067 2.08866 2.09017 2.67505 2.06527 2.66959 2.06634 2.66769 2.06515 2.66783 2.06570 2.06803 2.69249 2.06960 2.06940 2.00278 1.80495 2.13112 2.10427 2.04711 1.83472 1.92475 1.88267 1.86422 1.96579 1.91644 1.90691 2.14608 2.12248 2.01461 2.00100 2.01695 2.26443 1.98859 1.90196 1.88285 1.91778 1.90559 1.86265 1.98250 1.89200 1.86434 1.91795 1.91971 1.88420 1.96399 1.91259 1.90719 1.90369 1.91160 1.86200 1.88010 2.24203 2.16106 1.90397 2.28436 2.09485 2.09250 2.04416 2.14640 2.06929 2.05170 2.16218 2.16811 1.89007 2.22498 1.93717 1.94582 1.93550 1.88222 1.87848 1.88200 2.01724 2.13419 2.13175 2.04634 2.10893 2.12791 2.07611 2.09471 2.11236 2.06576 2.08795 2.12945 2.10121 2.08868 2.09328 2.12440 2.07815 2.08064 2.12248 2.08407 2.07664 -1.94337 2.18647 0.13833 0.00745 -3.12769 -0.00925 -3.11198 0.00854 -3.13378 1.77345 -2.37260 -0.34619 -1.32738 0.80975 2.83616 -3.11612 0.03219 -0.01403 3.13429 0.00577 3.10177 0.00012 3.13804 2.23293 -0.90216 -1.94606 1.20203 0.18325 -2.95184 -1.08668 2.10085 3.06833 -0.02733 0.93364 -2.16202 0.03680 -3.12197 -3.11092 0.01349 -0.01475 3.12065 3.13288 -0.01490 1.11221 -1.01052 -3.08255 -1.03626 3.12420 1.05217 -3.05222 1.10823 -0.96380 3.11009 -1.05186 0.98260 -1.03327 1.08797 3.12242 1.00401 3.12525 -1.12348 -1.04178 -3.14051 1.04535 3.11511 1.01639 -1.08094 1.08321 -1.01552 -3.11284 -0.00578 3.13902 3.13650 -0.00189 -3.13855 0.00036 0.00220 3.14112 -3.13671 0.00291 0.00088 3.14050 3.12059 -0.01650 -0.00427 -3.14135 -3.14089 -0.00584 0.00683 -3.14131 -0.00165 3.13924 -3.14057 0.00032 -0.00040 3.14105 -3.14000 0.00145 -0.00470 -3.14146 3.13234 -0.00442 0.00350 3.14025 -3.13139 0.00536 0.00083 -3.14062 -3.14006 0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.004734 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340533e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 11 11 11 11 12 12 13 13 13 14 14 15 16 17 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 16 17 8 18 10 14 18 12 18 34 10 15 9 10 27 16 17 12 13 28 29 30 31 19 32 33 15 20 21 22 23 35 36 37 25 38 26 39 24 40 24 41 42 26 43 44 1.8248 1.4022 1.4887 1.4293 1.4338 1.4128 1.256 1.4731 1.3696 1.0206 1.321 1.4228 1.5167 1.4998 1.109 1.4153 1.4161 1.5465 1.5456 1.1075 1.1094 1.1076 1.1035 1.5441 1.109 1.1099 1.4243 1.3997 1.4099 1.409 1.4023 1.1063 1.1053 1.1061 1.4156 1.0929 1.4127 1.0935 1.4117 1.0928 1.4118 1.0931 1.0944 1.4248 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 8 10 12 12 18 10 3 3 3 9 9 10 8 8 16 4 4 7 12 12 12 13 13 28 6 6 6 11 11 30 11 11 11 19 19 32 4 4 15 7 7 14 1 1 9 2 2 9 3 3 5 13 13 13 35 35 36 14 14 25 15 15 26 16 16 24 17 17 24 22 22 23 20 20 26 21 21 25 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 14 18 34 34 15 9 10 27 10 27 27 16 17 17 7 8 8 13 28 29 28 29 29 11 30 31 30 31 31 19 32 33 32 33 33 15 20 20 14 21 21 9 22 22 9 23 23 5 6 6 35 36 37 36 37 37 25 38 38 26 39 39 24 40 40 24 41 41 23 42 42 26 43 43 25 44 44 114.7585 103.4187 122.1008 120.5708 117.2906 105.118 110.2804 107.8701 106.821 112.6325 109.7969 109.2539 122.9615 121.6075 115.43 114.6521 115.5621 129.7401 113.9289 108.9728 107.8828 109.8806 109.1913 106.7199 113.5862 108.3926 106.8295 109.8893 109.9938 107.9586 112.5343 109.5741 109.273 109.0784 109.5255 106.6842 107.7175 128.4591 123.8234 109.091 130.8859 120.0227 119.8928 117.1223 122.9781 118.5628 117.5548 123.8816 124.2276 108.2936 127.4775 110.9931 111.4874 110.8972 107.8417 107.6293 107.8284 115.5783 122.2797 122.1418 117.2477 120.8323 121.9199 118.9542 120.019 121.0263 118.3614 119.6291 122.0084 120.3893 119.6716 119.9385 121.7179 119.0706 119.2114 121.6098 119.4082 118.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 18 18 18 8 8 14 14 10 10 18 18 18 34 34 34 12 12 34 34 15 15 10 10 3 3 10 10 27 27 3 3 9 9 27 27 8 8 17 17 8 8 16 16 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 4 4 20 20 4 4 15 15 7 7 14 14 1 1 9 9 2 2 9 9 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 20 20 43 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 8 8 8 18 18 10 10 14 14 12 12 12 12 12 12 18 18 18 18 10 10 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 26 26 26 9 10 27 5 6 7 8 15 20 11 30 31 11 30 31 3 5 3 5 4 8 14 21 16 17 16 17 16 17 4 7 4 7 4 7 1 22 1 22 2 23 2 23 6 30 31 6 30 31 6 30 31 19 32 33 19 32 33 19 32 33 35 36 37 35 36 37 35 36 37 7 21 7 21 25 38 25 38 26 39 26 39 24 40 24 40 24 41 24 41 26 43 26 43 25 44 25 44 23 42 23 42 22 42 22 42 21 44 21 -111.3584 125.2618 7.9115 0.5097 -179.1056 -0.5212 -178.3049 0.476 -179.5537 101.4734 -136.0894 -19.9826 -76.2294 46.2077 162.3145 -178.5098 1.891 -0.7353 179.6655 0.3308 177.7303 -0.0022 179.7936 127.9438 -51.6773 -111.4924 68.8865 10.4985 -169.1225 -62.2223 120.3975 175.8402 -1.5399 53.5428 -123.8373 2.0998 -178.8768 -178.2575 0.7659 -0.8445 178.807 179.5076 -0.841 63.7272 -57.8794 -176.6007 -59.3636 179.0298 60.3085 -174.8688 63.5246 -55.1968 178.2126 -60.2457 56.3139 -59.1926 62.3491 178.9087 57.5378 179.0794 -64.3609 -59.6907 -179.9384 59.8959 178.4859 58.2383 -61.9274 62.0647 -58.1829 -178.3487 -0.3167 179.8616 179.7113 -0.1104 -179.8398 0.013 0.1261 179.979 -179.7244 0.1636 0.0526 179.9407 178.8011 -0.9385 -0.2476 -179.9873 -179.9619 -0.3355 0.3834 -179.9903 -0.0928 179.8686 -179.9458 0.0155 -0.0235 179.9682 -179.9102 0.0814 -0.2607 -179.9868 179.4762 -0.2499 0.1971 179.9225 -179.4199 0.3055 0.0461 -179.9456 -179.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.66630319999973 AuxInfo=1/0/N:19,13,11,26,25,24,22,23,21,20,12,16,17,15,14,9,8,10,18,1,2,6,7,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.2,24.1/rA:44ClFOOO1NN2CC3C3CCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s7s8;;s6s11;s11;s4;s7s14;s1s9;s2s9;s3s5s6;s13;s14;s15;s16;s17;s22s23;s20;s21s25;s8;s11;s11;s12;s12;s13;s13;s6;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.046280 0.000000 4.438271 2.295577 0.000000 3.746302 4.974305 3.229962 0.000000 4.864221 4.192715 2.295750 3.949510 0.000000 6.468302 3.681963 2.250103 4.785670 2.357335 0.000000 4.105267 3.858219 3.177376 2.307931 4.998181 5.101164 0.000000 3.020188 2.847731 1.456981 2.445856 2.728409 3.598821 2.585665 0.000000 2.695152 2.351163 2.382147 3.670837 3.752269 4.518454 3.085953 1.504125 0.000000 3.387475 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6.153811 1.106348 11.798832 12.694406 9.562646 9.102600 9.582759 13.051274 13.456148 8.352162 3.176516 2.600732 4.461935 4.918238 3.103756 2.547866 5.263410 0.000000 9.621051 7.591093 6.801880 9.544082 6.937458 5.218120 10.065652 8.087609 8.159515 9.175581 3.534195 4.787792 2.203697 10.711309 11.000017 8.813295 7.919255 6.258799 1.105286 11.637233 12.215772 9.203773 8.329965 8.966673 12.781883 13.043161 8.391400 3.829042 3.808246 4.954167 5.676235 2.522748 2.529788 5.009409 1.787451 0.000000 8.323978 7.192966 6.176583 9.014919 5.926477 4.734162 9.505723 7.284503 7.256605 8.553717 2.834054 4.288824 2.196846 10.287660 10.554107 7.680758 7.214882 5.492232 1.106080 11.309442 11.844156 8.036356 7.581455 7.981210 12.510551 12.750197 7.428358 2.626815 3.150505 4.823766 4.955538 2.538132 3.107648 4.818149 1.785676 1.787084 0.000000 7.486989 6.824000 5.567680 2.867891 6.253269 6.575804 4.504203 5.346212 6.660185 4.182745 8.956769 7.484029 9.566601 2.188040 3.485395 7.588786 7.291901 6.023360 11.069882 1.092900 4.002367 8.869555 8.607772 9.318340 2.201022 3.479898 5.415604 9.174985 9.611654 7.445225 7.319577 9.123514 9.525843 6.606361 11.627308 11.596226 11.290399 0.000000 7.108251 5.327830 6.304712 4.473471 8.010840 8.367588 2.904884 5.459085 5.667409 4.114605 10.817133 9.764413 11.050072 3.452076 2.182622 6.421188 5.623811 7.559213 12.293862 4.002942 1.093469 7.065044 6.332493 7.019557 3.475761 2.196560 6.088828 10.688599 11.792569 10.080781 9.894182 10.190401 11.315260 8.098076 13.176409 12.595213 12.213345 5.095810 0.000000 2.868930 5.286813 5.723808 6.906552 6.043676 7.331473 5.743524 4.748740 3.461709 5.649612 8.384495 8.302660 8.878085 7.687536 7.070064 2.172590 3.884784 6.247974 9.347983 9.034790 7.978194 1.092834 3.445623 2.185756 9.739725 9.276795 4.751724 7.500699 9.231616 9.304189 8.247761 8.212788 9.813223 7.590898 10.137853 9.881631 8.590393 9.624616 7.822188 0.000000 5.724681 2.607857 4.990435 6.578482 6.752818 6.624500 4.942679 4.723255 3.461810 5.214891 7.984937 7.904244 7.750337 7.098054 6.226620 3.900673 2.162639 6.101876 8.295031 8.439603 6.929230 3.452271 1.093125 2.196348 8.945528 8.285655 5.588581 7.474593 9.062724 8.608784 8.391974 6.727233 8.450872 6.260965 9.347329 8.382564 7.815298 9.177671 6.601713 4.367704 0.000000 4.939902 4.570107 6.131331 7.628739 7.197185 7.759978 6.023032 5.473951 3.957524 6.214937 8.816041 8.876321 8.874311 8.256307 7.392308 3.422669 3.412927 6.964289 9.226068 9.644917 8.127207 2.172563 2.175493 1.094356 10.195779 9.525896 5.950306 8.038405 9.788081 9.777808 9.127913 8.011723 9.763889 7.700043 10.174187 9.487830 8.499397 10.364105 7.758739 2.516757 2.537418 0.000000 9.023649 7.910881 7.443218 4.675921 8.506577 8.761891 5.298705 7.020831 8.052034 5.594133 11.231498 9.809312 11.684448 3.382333 3.900167 8.951406 8.447456 8.189214 13.169948 2.170232 3.456866 10.054891 9.595843 10.343212 1.095185 2.180056 7.271518 11.422161 11.964919 9.760747 9.742789 11.110415 11.631451 8.629984 13.819035 13.588110 13.373222 2.529370 4.367522 10.803313 10.019006 11.289686 0.000000 8.873735 7.328452 7.725734 5.256730 9.199185 9.479601 4.721857 7.063971 7.672534 5.570305 12.005480 10.744823 12.307653 3.864193 3.407576 8.494120 7.800194 8.790180 13.690473 3.458743 2.171213 9.330970 8.688020 9.415138 2.177467 1.095084 7.528138 12.048593 12.883296 10.855867 10.797608 11.554959 12.390283 9.230479 14.482724 14.016135 13.764188 4.369559 2.528695 10.067983 8.973807 10.217662 2.489917 0.000000 0.2130134 0.1159882 0.0922678 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 15544 LenP2D= 46941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.96D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 286 286 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1627.83527931468 -1627.77021047256 0.065068842110 -1628.16819012119 -0.397979648626 -1628.12930840035 0.038881720845 -1628.30615703184 -0.176848631495 -1628.32781985290 -0.021662821061 -1628.32926444534 -0.001444592435 -1628.32948478104 -0.000220335706 -1628.32953359264 -0.000048811599 -1628.32961068551 -0.000077092864 -1628.32961916274 -0.000008477235 -1628.32961514280 0.000004019943 -1628.32962009279 -0.000004949994 -1628.32962025930 -0.000000166509 -1628.32962026213 -0.000000002827 -1628.32962026225 -0.000000000118 -1628.32962026232 -0.000000000077 -1628.32962026 17 1.622631950620e+03 -8.733205618224e+03 3.027049805775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. 3.20436867e-01 1.88687048e-01 -7.62922887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029053035 -0.006401491 0.037317601 0.028107988 0.041515926 -0.031849964 -0.003452468 0.015738694 0.003399285 0.004084648 -0.000269280 0.004305660 0.011029803 -0.022191298 0.061714022 0.014105811 -0.008983094 0.010308362 0.002918514 -0.003512381 -0.007954232 -0.001443775 0.001131076 -0.000753790 -0.000050612 -0.006046185 0.001712499 -0.006595031 -0.003582613 0.013151609 0.002587749 -0.000550794 0.003001946 -0.008912907 0.007657644 0.011217264 -0.001039854 0.001263224 -0.001194759 -0.004030419 0.001244350 -0.007875855 0.010044220 -0.002007160 0.013300954 0.019142377 0.003295054 -0.024435467 -0.014506657 -0.036379888 0.008916348 -0.006776689 0.034800648 -0.053332263 0.002881221 -0.000080978 -0.006054302 0.008447486 -0.002475669 0.008235219 0.007515817 -0.004565138 -0.010878398 -0.001905331 -0.009837038 -0.000764387 0.002689182 0.000143655 -0.004023653 0.001477697 -0.008799041 -0.004865563 -0.012744164 0.005551334 0.000446801 -0.011576482 0.004734685 -0.001752945 -0.004064419 0.002721734 -0.012986018 -0.002039651 0.000335313 -0.000148781 0.000160258 0.002331557 -0.000606866 0.002518112 -0.004366883 0.000532007 -0.003206201 -0.000022981 -0.009101218 -0.000759883 -0.001082683 -0.000751863 0.000159752 0.000850795 0.001407016 -0.005207513 -0.001947141 0.001196662 0.004068901 0.002150758 0.004813805 0.001965420 0.001647462 -0.005845890 -0.001226147 -0.006218391 0.000360158 -0.000545460 0.000844650 0.004706909 -0.000502453 -0.000197855 -0.003349121 -0.001134961 -0.001678645 0.001149083 0.001697679 0.002906221 -0.001268706 0.000358403 -0.001834728 -0.001027077 -0.002346878 0.001185101 0.001519617 -0.002840048 0.000981475 -0.001891705 0.061714022 0.012353018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1628.35982521198 -1628.35983786250 -0.000012650526 -1628.35983774351 0.000000118995 -1628.35983790581 -0.000000162300 -1628.35983792355 -0.000000017748 -1628.35983792573 -0.000000002175 -1628.35983792588 -0.000000000154 -1628.35983792593 -0.000000000047 -1628.35983793 8 1.621526690122e+03 -8.634874394248e+03 2.978691630456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.712021 -24.278606 -18.837273 -18.802047 -18.747910 -14.031999 -14.015825 -10.044524 -10.004387 -10.002372 -9.991028 -9.983566 -9.972327 -9.948485 -9.946233 -9.938195 -9.934181 -9.929233 -9.927639 -9.924656 -9.920849 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5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 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 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0.23086 0.51082 0.22892 0.50885 0.23167 0.51385 0.24596 0.51492 0.25291 0.51508 0.25379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.037985 -0.178118 -0.304963 -0.240422 -0.277130 -0.368589 -0.026538 -0.250539 0.423145 0.204423 -0.328032 -0.400781 -0.352336 0.238134 0.029766 -0.320376 0.259448 0.308175 -0.684579 -0.366875 -0.345080 -0.246816 -0.391416 -0.188384 -0.211676 -0.222478 0.299572 0.217138 0.195941 0.212596 0.255297 0.200278 0.191580 0.329665 0.209170 0.217441 0.214674 0.256445 0.256995 0.260255 0.259480 0.240191 0.232167 0.231137 0.00000 3.74437323e-01 5.09756962e-01 -8.46900417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9517 1.2957 -2.1526 2.6867 -133.4544 -136.8088 -159.2088 -1.1423 -4.3150 12.5972 9.7030 6.3485 -16.0515 -1.1423 -4.3150 12.5972 -110.2440 36.0180 -6.9968 15.6903 108.9990 3.3189 -15.6256 7.1328 -11.1274 4.5883 -9375.7887 -4089.9248 -1743.1275 -298.2622 69.2095 -273.5089 -215.4071 -175.6891 -307.5225 -2298.7835 -1994.5948 -945.0554 -36.9428 -121.6555 -71.9304 0 -1628.3598379 7.528E-9 2.141E-5 7.213912,4.719957,-11.9338689,-0.8492983,-3.2081235,9.3657009 C01 [X(C19H18Cl1F1N2O3)] 0.3744373 0.509757 -0.8469004 @ -0.000005561 0.000008855 -0.000007793 -0.000015015 0.000031048 -0.000013955 0.000007660 0.000015652 0.000020740 -0.000031674 0.000043215 0.000030348 0.000006174 -0.000044640 0.000032990 -0.000034076 -0.000032981 0.000030329 0.000025371 0.000009248 -0.000000323 -0.000043620 -0.000033069 -0.000021768 -0.000002472 0.000027024 0.000008832 0.000051082 -0.000042184 -0.000033234 0.000007361 -0.000011514 0.000003052 -0.000017244 -0.000003457 -0.000038063 -0.000010363 0.000007683 0.000002350 0.000021932 -0.000010519 -0.000009269 -0.000045901 0.000012323 0.000007968 0.000009330 -0.000001124 -0.000047553 0.000006328 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0.000004914 -0.000000751 0.000001692 358.66630319999973 AuxInfo=1/0/N:19,13,11,26,25,24,22,23,21,20,12,16,17,15,14,9,8,10,18,1,2,6,7,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.2,24.1/rA:44ClFOOO1NN2CC3C3CCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s7s8;;s6s11;s11;s4;s7s14;s1s9;s2s9;s3s5s6;s13;s14;s15;s16;s17;s22s23;s20;s21s25;s8;s11;s11;s12;s12;s13;s13;s6;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000190655 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H18ClFN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.66630319999973 0 1 AuxInfo=1/0/N:19,13,11,26,25,24,22,23,21,20,12,16,17,15,14,9,8,10,18,1,2,6,7,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.2,24.1/rA:44ClFOOO1NN2CC3C3CCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s7s8;;s6s11;s11;s4;s7s14;s1s9;s2s9;s3s5s6;s13;s14;s15;s16;s17;s22s23;s20;s21s25;s8;s11;s11;s12;s12;s13;s13;s6;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14163.inp" -scrdir="/scratch/" chk=000190655-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 000190655 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 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000038 0.104250 0.025943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.065101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2406.2962327815 304 708 304 98 98 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.66630319999973 AuxInfo=1/0/N:19,13,11,26,25,24,22,23,21,20,12,16,17,15,14,9,8,10,18,1,2,6,7,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.2,24.1/rA:44ClFOOO1NN2CC3C3CCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s7s8;;s6s11;s11;s4;s7s14;s1s9;s2s9;s3s5s6;s13;s14;s15;s16;s17;s22s23;s20;s21s25;s8;s11;s11;s12;s12;s13;s13;s6;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.234550 0.000000 4.323552 2.824728 0.000000 4.936816 4.308143 2.933416 0.000000 3.949957 5.041392 2.374831 3.966812 0.000000 5.848965 4.624021 2.268806 4.533765 2.355122 0.000000 4.645000 3.171316 3.513185 2.319683 5.179185 5.690882 0.000000 3.165539 2.882122 1.488723 2.482196 2.776979 3.632839 2.554944 0.000000 2.811995 2.422863 2.466146 3.813989 3.736591 4.512445 2.953255 1.516681 0.000000 4.080635 3.145774 2.415817 1.433844 3.901501 4.523133 1.320971 1.499842 2.510099 0.000000 7.202203 6.538677 4.554877 6.992912 3.814968 2.526841 8.066812 5.777896 6.314723 6.906553 0.000000 6.723444 6.053756 3.681058 5.721940 2.927667 1.473141 7.086074 4.933127 5.795507 5.865403 1.546491 0.000000 8.078937 6.424820 5.002584 7.598831 4.934724 3.124632 8.429460 6.352498 6.727506 7.402815 1.545604 2.592204 0.000000 5.899526 4.903967 4.175933 1.412834 5.378593 5.812312 2.319242 3.638574 4.732721 2.234331 8.311872 7.016678 8.819074 0.000000 5.745104 4.335138 4.437312 2.291219 5.973263 6.403997 1.422827 3.661972 4.331969 2.179401 8.887211 7.741141 9.269763 1.424347 0.000000 1.824805 3.682066 3.640711 4.799681 4.206916 5.449063 3.910217 2.576670 1.415312 3.568328 6.924467 6.558230 7.474405 5.696419 5.255903 0.000000 4.096941 1.402155 3.002659 4.552417 4.771389 4.938549 3.262736 2.560692 1.416144 3.195516 6.668138 6.292807 6.758166 5.271715 4.642837 2.393718 0.000000 4.533268 4.156338 1.429274 3.659857 1.255992 1.369590 4.751702 2.457914 3.446916 3.514455 3.458315 2.488024 4.258015 5.033851 5.561650 4.286401 4.180211 0.000000 8.880618 7.391813 6.256933 8.989573 6.084219 4.552013 9.647822 7.508568 7.658317 8.667559 2.569527 3.963038 1.544122 10.228264 10.589110 8.240090 7.601000 5.538334 0.000000 7.112684 6.193702 5.345663 2.532818 6.340192 6.685675 3.661916 4.953722 6.118839 3.612181 9.157552 7.757103 9.686452 1.399704 2.491470 7.056931 6.652607 6.038764 11.155488 0.000000 6.885720 5.289563 5.793667 3.624846 7.382407 7.744801 2.576516 5.022598 5.517410 3.566269 10.240058 9.089852 10.549349 2.454829 1.409910 6.359617 5.652363 6.954832 11.864681 2.909487 0.000000 2.767562 4.194046 4.804998 6.097816 5.449215 6.519073 4.871465 3.881839 2.481775 4.780046 7.746836 7.595896 8.151234 6.882987 6.248683 1.408973 2.792078 5.476366 8.716036 8.260243 7.197017 0.000000 4.631812 2.398250 4.329240 5.898656 5.904185 6.086290 4.357406 3.871350 2.487171 4.501744 7.511095 7.359739 7.482322 6.525725 5.729887 2.808010 1.402292 5.389901 8.098933 7.906926 6.565264 2.449964 0.000000 4.089834 3.685663 5.073767 6.556454 6.181900 6.787001 5.050893 4.379617 2.863177 5.152360 8.008295 7.947493 8.146089 7.236308 6.447825 2.429798 2.416675 5.936823 8.641247 8.631611 7.283395 1.411695 1.411758 0.000000 8.040441 6.868319 6.492747 3.745573 7.665660 7.963711 4.204502 6.003109 6.982397 4.549750 10.464568 9.091623 10.905958 2.382015 2.805282 7.889322 7.366251 7.323861 12.362263 1.415591 2.477053 8.975699 8.506551 9.248444 0.000000 7.943192 6.487503 6.678214 4.162345 8.109579 8.420346 3.790067 6.031108 6.732490 4.532196 10.944599 9.677242 11.290861 2.769450 2.409847 7.593415 6.944996 7.711442 12.681132 2.480888 1.412692 8.515536 7.927845 8.661659 1.424822 0.000000 2.568681 3.959915 2.098005 2.707608 2.208097 3.772180 3.264426 1.108970 2.160891 2.139226 5.731092 4.852245 6.553902 3.964828 4.207042 2.673976 3.457669 2.425199 7.689390 5.166296 5.576742 4.077739 4.641426 4.876543 6.307937 6.476916 0.000000 6.451949 6.288648 4.392088 6.971728 3.478774 2.776449 7.854092 5.432033 5.780371 6.714527 1.107545 2.175322 2.186274 8.335371 8.801607 6.207931 6.196575 3.314056 2.813813 9.294299 10.175526 6.943233 6.931515 7.271008 10.592646 10.981830 5.315935 0.000000 7.945868 7.637178 5.544818 7.815167 4.491990 3.451097 9.039047 6.719840 7.308329 7.836475 1.109351 2.162388 2.178719 9.142339 9.808766 7.836378 7.735342 4.338367 2.790684 9.907112 11.171260 8.664435 8.568592 8.997997 11.248673 11.814194 6.558822 1.778839 0.000000 7.676707 6.597333 4.310158 6.041631 3.810706 2.103950 7.558274 5.634687 6.605669 6.366453 2.187214 1.107608 2.831872 7.231388 8.057837 7.482422 7.022466 3.272982 4.258091 7.813832 9.350266 8.550623 8.138263 8.837589 9.130333 9.811894 5.623476 3.094692 2.518823 0.000000 6.383353 6.555297 3.931882 5.641026 2.500455 2.080652 7.181958 4.951400 5.910498 5.893983 2.185474 1.103483 3.535828 6.977174 7.795386 6.521084 6.631744 2.551661 4.750780 7.668642 9.170821 7.635516 7.729473 8.174254 9.052226 9.712234 4.626740 2.512458 2.463313 1.788342 0.000000 7.592162 5.417298 4.324962 7.024277 4.733121 2.811929 7.626222 5.680313 5.946572 6.694853 2.183392 2.845681 1.108973 8.190916 8.513801 6.783759 5.824018 3.865599 2.175675 9.132264 9.755169 7.413101 6.523513 7.285541 10.286023 10.562046 6.039071 2.535322 3.096009 3.185204 3.858312 0.000000 8.882412 6.920892 5.467962 7.830683 5.499395 3.452872 8.815940 6.899678 7.424509 7.792862 2.180212 2.810812 1.109933 8.978236 9.521794 8.287665 7.426942 4.749132 2.182180 9.720072 10.759888 9.037822 8.234192 9.004299 10.925467 11.392403 7.135175 3.098757 2.535447 2.596597 3.803758 1.780039 0.000000 6.363934 4.165428 2.330076 4.618700 3.223826 1.020556 5.565789 3.815742 4.595323 4.536920 3.000874 2.177377 3.088976 5.763744 6.254213 5.698721 4.740936 2.049159 4.542602 6.637544 7.521996 6.687797 5.870988 6.752383 7.827011 8.209229 4.222618 3.358809 3.984830 2.466165 3.000012 2.517213 3.278504 0.000000 9.522836 8.392198 7.032808 9.665738 6.561761 5.147851 10.493691 8.279199 8.518114 9.447055 2.834028 4.271043 2.198262 10.934502 11.392548 9.044147 8.569221 6.153810 1.106347 11.798832 12.694405 9.562645 9.102600 9.582758 13.051273 13.456147 8.352161 3.176516 2.600731 4.461935 4.918238 3.103755 2.547865 5.263410 0.000000 9.621052 7.591093 6.801880 9.544082 6.937458 5.218120 10.065652 8.087609 8.159516 9.175581 3.534195 4.787791 2.203697 10.711309 11.000017 8.813296 7.919255 6.258798 1.105286 11.637233 12.215772 9.203773 8.329966 8.966673 12.781882 13.043161 8.391401 3.829042 3.808245 4.954167 5.676235 2.522748 2.529788 5.009409 1.787451 0.000000 8.323979 7.192965 6.176583 9.014918 5.926477 4.734162 9.505723 7.284503 7.256605 8.553717 2.834054 4.288824 2.196845 10.287660 10.554107 7.680758 7.214882 5.492232 1.106080 11.309442 11.844156 8.036356 7.581455 7.981210 12.510550 12.750197 7.428358 2.626815 3.150505 4.823766 4.955538 2.538132 3.107647 4.818149 1.785676 1.787084 0.000000 7.486990 6.824000 5.567681 2.867891 6.253268 6.575804 4.504203 5.346212 6.660185 4.182746 8.956769 7.484029 9.566602 2.188041 3.485395 7.588786 7.291902 6.023361 11.069882 1.092901 4.002367 8.869555 8.607773 9.318341 2.201022 3.479898 5.415603 9.174985 9.611655 7.445225 7.319577 9.123515 9.525844 6.606362 11.627308 11.596226 11.290399 0.000000 7.108251 5.327831 6.304712 4.473471 8.010840 8.367587 2.904884 5.459085 5.667408 4.114605 10.817133 9.764413 11.050073 3.452075 2.182622 6.421187 5.623812 7.559213 12.293862 4.002941 1.093469 7.065044 6.332493 7.019557 3.475761 2.196559 6.088828 10.688598 11.792569 10.080780 9.894182 10.190402 11.315260 8.098076 13.176409 12.595213 12.213345 5.095810 0.000000 2.868930 5.286813 5.723808 6.906552 6.043676 7.331473 5.743525 4.748740 3.461709 5.649612 8.384495 8.302660 8.878085 7.687537 7.070064 2.172590 3.884784 6.247974 9.347983 9.034791 7.978195 1.092834 3.445623 2.185756 9.739725 9.276795 4.751725 7.500699 9.231616 9.304189 8.247761 8.212788 9.813223 7.590899 10.137853 9.881631 8.590393 9.624617 7.822188 0.000000 5.724682 2.607857 4.990435 6.578482 6.752818 6.624500 4.942679 4.723256 3.461810 5.214891 7.984937 7.904245 7.750337 7.098054 6.226620 3.900673 2.162639 6.101876 8.295032 8.439603 6.929229 3.452271 1.093126 2.196347 8.945528 8.285654 5.588581 7.474593 9.062725 8.608785 8.391974 6.727234 8.450872 6.260965 9.347329 8.382565 7.815298 9.177671 6.601713 4.367704 0.000000 4.939902 4.570106 6.131331 7.628738 7.197185 7.759978 6.023032 5.473951 3.957524 6.214936 8.816041 8.876321 8.874311 8.256307 7.392307 3.422668 3.412926 6.964289 9.226068 9.644917 8.127206 2.172563 2.175492 1.094355 10.195778 9.525896 5.950306 8.038405 9.788081 9.777808 9.127913 8.011723 9.763889 7.700043 10.174187 9.487830 8.499397 10.364105 7.758739 2.516757 2.537418 0.000000 9.023649 7.910881 7.443219 4.675921 8.506576 8.761891 5.298704 7.020832 8.052034 5.594133 11.231498 9.809313 11.684448 3.382332 3.900167 8.951406 8.447457 8.189214 13.169948 2.170232 3.456866 10.054890 9.595843 10.343212 1.095185 2.180056 7.271518 11.422161 11.964919 9.760747 9.742789 11.110416 11.631452 8.629984 13.819035 13.588110 13.373222 2.529370 4.367521 10.803314 10.019005 11.289685 0.000000 8.873735 7.328452 7.725734 5.256730 9.199184 9.479600 4.721856 7.063972 7.672534 5.570305 12.005479 10.744823 12.307653 3.864192 3.407577 8.494119 7.800194 8.790180 13.690473 3.458742 2.171214 9.330970 8.688020 9.415138 2.177468 1.095084 7.528137 12.048592 12.883296 10.855866 10.797607 11.554959 12.390283 9.230479 14.482723 14.016134 13.764187 4.369560 2.528695 10.067984 8.973807 10.217662 2.489916 0.000000 C19H18ClFN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.66630319999973 AuxInfo=1/0/N:19,13,11,26,25,24,22,23,21,20,12,16,17,15,14,9,8,10,18,1,2,6,7,5,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,23.2,24.1/rA:44ClFOOO1NN2CC3C3CCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s4s7s8;;s6s11;s11;s4;s7s14;s1s9;s2s9;s3s5s6;s13;s14;s15;s16;s17;s22s23;s20;s21s25;s8;s11;s11;s12;s12;s13;s13;s6;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2130133 0.1159882 0.0922678 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= 19306 NPrTT= 98502 LenC2= 15544 LenP2D= 46941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.96D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 286 286 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1627.89072090876 -1627.76589580405 0.124825104718 -1628.15843993870 -0.392544134650 -1628.22352002571 -0.065080087018 -1628.35098988828 -0.127469862564 -1628.35776747246 -0.006777584180 -1628.35937256049 -0.001605088032 -1628.35955962118 -0.000187060695 -1628.35960382381 -0.000044202624 -1628.35975531261 -0.000151488800 -1628.35976187616 -0.000006563552 -1628.35975703562 0.000004840544 -1628.35976363382 -0.000006598203 -1628.35976380821 -0.000000174387 -1628.35976381185 -0.000000003641 -1628.35976381199 -0.000000000136 -1628.35976381208 -0.000000000099 -1628.35976381 17 1.621527136941e+03 -8.634875085884e+03 2.978691952350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 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= 680000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.15D+02 9.85D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.44D+02 2.78D+00. 132 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 7.64D-01 7.74D-02. 132 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 4.39D-04 1.49D-03. 99 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.23D-07 2.88D-05. 16 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.43D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.64D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 646 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.850 -23.962 250.104 -13.092 -16.488 202.823 406.020 -30.954 454.320 -47.440 -34.828 425.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6115.100S 2017-10-18T07:05:27.000+02:00 -100.71202 -24.27861 -18.83728 -18.80204 -18.74789 -14.03199 -14.01583 -10.04450 -10.00438 -10.00237 -9.99103 -9.98356 -9.97233 -9.94848 -9.94624 -9.93818 -9.93418 -9.92923 -9.92764 -9.92466 -9.92085 -9.91974 -9.91676 -9.89816 -9.89752 -9.88559 -9.19100 -7.01683 -7.00295 -7.00268 -1.10995 -1.03650 -1.00576 -0.92915 -0.86345 -0.85690 -0.82659 -0.78818 -0.77364 -0.74183 -0.72012 -0.69578 -0.69020 -0.68362 -0.66868 -0.64785 -0.59051 -0.58468 -0.56845 -0.56301 -0.55827 -0.54972 -0.53409 -0.51906 -0.50839 -0.48446 -0.47991 -0.46071 -0.45492 -0.45112 -0.44083 -0.43407 -0.41796 -0.41740 -0.40736 -0.40593 -0.40472 -0.39982 -0.39660 -0.38970 -0.38723 -0.37488 -0.37167 -0.36252 -0.35977 -0.35056 -0.34639 -0.34236 -0.33756 -0.32632 -0.32409 -0.32031 -0.31571 -0.30810 -0.30602 -0.29616 -0.29412 -0.28911 -0.28777 -0.27565 -0.25732 -0.24734 -0.23791 -0.23489 -0.22927 -0.22665 -0.22311 -0.21889 -0.07859 -0.06179 -0.05285 -0.03870 -0.02930 -0.01687 -0.00453 0.04845 0.05863 0.06203 0.07004 0.08457 0.08694 0.09379 0.09770 0.10128 0.11280 0.11990 0.12183 0.12521 0.12763 0.12803 0.13553 0.13731 0.14246 0.14500 0.15116 0.15230 0.15685 0.16667 0.16919 0.17084 0.17775 0.18191 0.19150 0.19454 0.20513 0.20981 0.21243 0.21364 0.21862 0.22136 0.23258 0.24365 0.25408 0.25531 0.25932 0.26010 0.26465 0.26704 0.27385 0.27962 0.28107 0.28774 0.29530 0.29995 0.30183 0.31292 0.31481 0.32493 0.32826 0.32971 0.33690 0.34029 0.34187 0.34419 0.34736 0.35316 0.35882 0.36414 0.36650 0.36959 0.37318 0.37818 0.38436 0.38760 0.38948 0.39276 0.39510 0.39800 0.40274 0.41032 0.41731 0.42014 0.42297 0.44553 0.44913 0.45873 0.46390 0.46976 0.47581 0.48141 0.48824 0.49558 0.50471 0.50721 0.52157 0.52381 0.53775 0.54860 0.56253 0.58698 0.59163 0.59425 0.59500 0.60454 0.61290 0.61544 0.62546 0.63768 0.64486 0.65928 0.68458 0.69036 0.69369 0.70585 0.70918 0.73253 0.74581 0.75622 0.77656 0.78825 0.79377 0.81905 0.82722 0.84104 0.85461 0.87003 0.88153 0.89235 0.89724 0.90153 0.90833 0.92219 0.93619 0.94502 0.95690 0.96104 0.97995 0.98844 0.99043 1.00158 1.00813 1.01538 1.03143 1.03703 1.04369 1.05501 1.06364 1.08299 1.09512 1.10438 1.11646 1.11823 1.13148 1.13598 1.16695 1.17743 1.19281 1.19636 1.20076 1.21859 1.24216 1.27197 1.27526 1.33018 1.35713 1.40288 1.42986 1.44704 1.45479 1.50303 1.67474 1.76848 1.77335 1.97614 5.87946 5.90565 5.92762 8.85980 22.26496 22.35360 22.38135 22.46380 22.48804 22.51665 22.52899 22.54505 22.55906 22.58184 22.61565 22.62302 22.63684 22.63774 22.65590 22.65912 22.66691 22.75720 22.75977 31.47925 31.54704 41.51929 41.52379 41.54058 53.00161 217.76819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl F O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.038008 -0.178141 -0.305034 -0.240423 -0.277255 -0.368797 -0.026574 -0.250479 0.423032 0.204468 -0.328200 -0.400508 -0.352278 0.238155 0.029786 -0.320248 0.259438 0.308574 -0.684492 -0.366918 -0.345111 -0.246815 -0.391460 -0.188352 -0.211699 -0.222426 0.299531 0.217127 0.195952 0.212529 0.255239 0.200266 0.191556 0.329661 0.209143 0.217422 0.214639 0.256453 0.257007 0.260254 0.259505 0.240181 0.232178 0.231120 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 26 Cl F O O O N N C C C C C C C C C C C C C C C C C C C -0.038008 -0.178141 -0.305034 -0.240423 -0.277255 -0.039136 -0.026574 0.049052 0.423032 0.204468 0.084880 0.067260 0.039544 0.238155 0.029786 -0.320248 0.259438 0.308574 -0.043288 -0.110465 -0.088104 0.013439 -0.131954 0.051829 0.020479 0.008694 0.00000 -3.80891753e-01 -2.32085481e-01 -9.58250992e-01 2.68849662e+02 -2.39624897e+01 2.50103667e+02 -1.30919636e+01 -1.64878545e+01 2.02822527e+02 -10.3202 -6.0701 -4.4936 -2.1975 -0.0012 0.0013 0.0014 8.1664 20.7594 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5757 8.0418 20.7580 31.2652 34.8276 46.3777 46.9462 58.7868 73.4238 101.0425 116.1097 127.5342 170.7667 179.1340 187.3035 214.9499 230.2495 233.5672 237.7244 253.8040 282.8472 289.6948 301.2307 330.2425 363.4543 388.8303 422.7631 439.5789 466.8670 491.3311 503.7348 513.1552 549.2945 557.9298 568.3979 573.8857 579.0588 610.6348 634.2678 663.5885 671.2240 689.7514 724.0832 739.5809 754.8703 764.1785 766.7810 785.9392 798.4906 813.8114 839.7810 845.2788 863.5800 864.1563 874.7318 885.1565 888.7970 899.9757 933.8236 944.7220 966.7250 973.7658 982.5502 986.0869 1001.5744 1051.1892 1060.7299 1089.2537 1104.1756 1111.6941 1122.0106 1133.4558 1137.9123 1157.6173 1170.5720 1181.7765 1190.2162 1198.7479 1229.1225 1229.8225 1235.6195 1265.6069 1280.2505 1287.9436 1308.8263 1313.1089 1336.4213 1352.3334 1365.7757 1387.8551 1391.0761 1402.1666 1432.7229 1436.0450 1452.1168 1458.1715 1459.6979 1459.8147 1474.2400 1478.0629 1485.7700 1489.1326 1542.3868 1579.1762 1611.3953 1612.5887 1620.5835 1689.0775 2962.0070 2975.4849 2977.7317 2993.7574 2994.6224 3007.9691 3044.9810 3072.4467 3075.9134 3078.4691 3139.4361 3154.0609 3156.8870 3175.2550 3177.1377 3182.4296 3187.5619 3570.5826 3.8794 5.3619 6.1648 5.9028 6.1793 7.0607 6.1405 4.7746 1.7384 7.3839 5.2612 4.6737 6.0109 8.9816 6.3877 4.5844 1.7292 7.4074 1.8119 6.2446 5.4452 3.1184 6.8687 8.0839 3.4980 8.7245 3.7689 4.5288 5.2282 4.0387 3.8076 4.1683 5.6438 5.9140 4.0110 1.4535 3.0589 7.1013 6.2942 5.9748 6.9167 10.0744 2.9274 1.2581 1.9351 3.0254 2.1706 1.9180 3.5842 2.6989 5.6667 2.0095 6.9606 1.4265 7.8130 1.4058 2.5094 6.8841 3.3800 1.3817 1.3220 1.5662 1.3080 3.0703 2.0589 3.0290 2.0085 2.8708 3.6642 2.4188 2.1021 2.5210 1.9654 1.2490 1.8816 2.0085 2.1255 2.0139 1.6398 1.9875 2.3861 1.3155 1.4683 1.1081 1.2583 1.2442 2.3374 1.4716 1.3318 3.8073 1.2107 4.0915 2.8760 2.4972 3.5510 1.0784 2.0583 1.2511 1.0694 1.0452 1.1103 1.6715 10.1772 6.8908 7.9162 8.6966 8.0167 9.4787 1.0589 1.0380 1.0590 1.0712 1.0771 1.0973 1.1008 1.1005 1.0996 1.0999 1.0864 1.0878 1.0916 1.0959 1.0931 1.0989 1.0994 1.0773 0.0002 0.0002 0.0016 0.0034 0.0044 0.0089 0.0080 0.0097 0.0055 0.0444 0.0418 0.0448 0.1033 0.1698 0.1320 0.1248 0.0540 0.2381 0.0603 0.2370 0.2567 0.1542 0.3672 0.5194 0.2723 0.7772 0.3969 0.5156 0.6714 0.5744 0.5692 0.6467 1.0033 1.0846 0.7635 0.2821 0.6043 1.5601 1.4919 1.5501 1.8360 2.8239 0.9043 0.4054 0.6497 1.0409 0.7519 0.6980 1.3464 1.0532 2.3546 0.8459 3.0584 0.6276 3.5223 0.6489 1.1679 3.2852 1.7366 0.7266 0.7279 0.8750 0.7440 1.7590 1.2169 1.9720 1.3315 2.0068 2.6321 1.7612 1.5592 1.9083 1.4994 0.9861 1.5190 1.6527 1.7740 1.7051 1.4596 1.7711 2.1464 1.2415 1.4179 1.0830 1.2700 1.2640 2.4596 1.5857 1.4637 4.3207 1.3803 4.7395 3.4783 3.0341 4.4117 1.3510 2.5839 1.5709 1.3693 1.3454 1.4441 2.1839 14.2648 10.1246 12.1107 13.3244 12.4047 15.9330 5.4739 5.4145 5.5324 5.6566 5.6910 5.8495 6.0133 6.1205 6.1297 6.1414 6.3089 6.3760 6.4093 6.5101 6.5008 6.5575 6.5813 8.0919 0.0493 0.0761 0.4757 0.2976 0.5609 3.7766 5.9323 1.6774 0.2167 0.1517 1.3186 0.9749 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