Gaussian 09 GINC-KIMIK2073 CBGUSER 000214245 EM64L-G09RevD.01 25-Nov-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 217.1543031999999 0 1 AuxInfo=1/0/N:8,6,7,13,14,15,16,10,4,5,9,12,17,11,1,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37FONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27062.inp" -scrdir="/scratch/" chk=000214245.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214245 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 11 33 4 5 9 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 28 29 11 30 31 12 32 13 14 15 34 16 35 17 36 17 37 1.3355 1.4432 0.9846 1.5008 1.5027 1.5013 1.5378 1.111 1.1114 1.5378 1.1112 1.1114 1.5336 1.1085 1.1049 1.5335 1.105 1.1086 1.1063 1.1057 1.537 1.1114 1.1147 1.5417 1.1057 1.1093 1.5134 1.1158 1.4027 1.4034 1.3974 1.0894 1.3964 1.0948 1.3977 1.0879 1.3978 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 3 10 10 28 9 9 9 11 11 30 2 2 2 10 10 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 12 32 12 32 32 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 108.5815 110.7059 111.2599 110.135 109.8422 108.0087 112.5778 109.4947 109.9067 106.9171 109.7742 112.6875 107.9674 109.8544 109.4379 107.0265 111.0774 109.3915 109.6866 109.573 110.5394 106.4591 111.1009 109.6514 109.404 110.5527 109.5754 106.4409 109.9034 110.1984 110.1798 110.2017 110.1644 106.1329 111.3903 113.1383 108.0017 109.2742 108.3713 106.4338 113.0171 110.788 108.3336 109.1509 109.3244 105.9739 110.0023 106.035 107.4783 110.931 110.8938 111.3243 119.4837 120.3254 120.1908 120.4255 120.1964 119.378 120.4714 119.0946 120.4309 117.8634 120.8301 121.3062 117.8426 120.798 121.3592 118.3413 118.4538 123.2049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 2 2 10 10 32 32 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 12 32 6 18 19 6 18 19 7 20 21 7 20 21 10 28 29 10 28 29 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 30 31 11 30 31 11 30 31 2 12 32 2 12 32 2 12 32 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 1 16 1 16 1 15 1 15 74.0845 -165.9032 -46.7477 -60.2137 -179.5784 62.6111 176.9704 57.6056 -60.2049 60.2 -62.5842 179.4326 -176.3331 60.8827 -57.1006 -72.2499 51.3167 168.8557 164.6066 -71.8268 45.7122 57.6172 -63.466 -179.8864 176.0684 54.9852 -61.4352 -66.7702 172.1466 55.7263 -57.6153 179.8798 63.4942 66.8283 -55.6766 -172.0622 -175.9415 61.5535 -54.832 -54.9453 66.6914 -176.5232 66.0312 -172.3322 -55.5468 -176.9467 -55.3101 61.4754 54.9861 -66.6486 176.5732 176.968 55.3333 -61.4448 -66.0227 172.3426 55.5644 -45.6723 77.1837 -166.9738 -171.4086 -48.5526 67.2899 73.0011 -164.143 -48.3004 -51.9236 -168.9213 66.8324 -175.685 67.3174 -56.9289 68.816 -48.1817 -172.428 160.7241 -19.3856 -79.8709 100.0193 44.1301 -135.9797 179.4754 -0.6509 -0.415 179.4587 -179.6509 0.9777 0.2385 -179.1329 0.2761 -179.9376 -179.5986 0.1877 0.066 -179.79 179.4289 -0.4271 -179.9875 0.0364 0.2272 -179.7488 179.8172 -0.2067 -0.3276 179.6484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 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= 10153 NPrTT= 51138 LenC2= 8958 LenP2D= 29168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.74D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00138 0.00488 0.00508 0.00540 0.00738 0.01186 0.01461 0.01580 0.01992 0.02086 0.02090 0.02112 0.02117 0.02122 0.02122 0.02125 0.02129 0.02915 0.03301 0.03749 0.03912 0.04261 0.04413 0.04772 0.04874 0.04953 0.05003 0.05384 0.05434 0.05597 0.05796 0.06072 0.06565 0.06746 0.07900 0.07989 0.08002 0.08199 0.08467 0.08599 0.08996 0.09071 0.09170 0.09589 0.11975 0.12389 0.12622 0.14700 0.14853 0.15745 0.15936 0.15973 0.16002 0.16060 0.17819 0.19524 0.20152 0.21058 0.21642 0.22030 0.22570 0.23861 0.24998 0.25239 0.25907 0.27465 0.27858 0.28201 0.28338 0.28879 0.29396 0.31386 0.31730 0.31929 0.32166 0.32234 0.32419 0.32464 0.32480 0.32581 0.32694 0.32747 0.32777 0.32913 0.33038 0.33065 0.33101 0.33169 0.33184 0.34266 0.34916 0.34940 0.35030 0.36018 0.41628 0.41848 0.43154 0.45215 0.45861 0.46385 0.48123 0.49629 0.52658 0.73426 RFO step: Lambda=-4.53926351D-08. 1 2 3 0.00218900 0.00000232 0.00000000 0.00000112 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.67255 2.75835 1.93894 2.82070 2.82348 2.83109 2.91408 2.08723 2.11495 2.91215 2.11417 2.09011 2.92019 2.09275 2.09132 2.92034 2.09113 2.09266 2.09718 2.08991 2.93053 2.10817 2.08743 2.97854 2.09228 2.08950 2.88081 2.10928 2.68012 2.67517 2.66926 2.07300 2.67128 2.06529 2.65626 2.06718 2.65388 2.06762 1.79652 1.93949 1.96703 1.94324 1.93923 1.89547 1.92056 1.92141 1.91225 1.87373 1.94007 1.92530 1.88303 1.91236 1.92633 1.87551 1.93544 1.90063 1.90567 1.91313 1.93278 1.87493 1.93560 1.90488 1.90142 1.93251 1.91338 1.87480 1.92129 1.90971 1.92800 1.90910 1.92806 1.86680 1.98414 1.93636 1.85451 1.91265 1.89591 1.87598 1.97595 1.93690 1.86809 1.90336 1.91462 1.86116 1.94379 1.90587 1.90297 1.95197 1.87378 1.88372 2.09892 2.10349 2.08070 2.11153 2.09426 2.07738 2.10706 2.06126 2.11477 2.05921 2.12775 2.09620 2.06435 2.12408 2.09475 2.06751 2.07219 2.14348 0.90832 3.07262 -1.15621 -1.02309 -3.13889 1.09796 3.06502 0.94922 -1.09712 1.02272 -1.10226 3.13703 -3.05222 1.10598 -0.93791 -1.17107 0.99393 3.02784 2.91907 -1.19911 0.83480 0.98671 -1.11980 3.12103 3.08722 0.98071 -1.06164 -1.13919 3.03749 0.99514 -0.98490 -3.11847 1.12252 1.14760 -0.98596 -3.02816 -3.07362 1.07600 -0.96619 -0.94218 1.15633 -3.07615 1.15692 -3.02776 -0.97706 -3.06064 -0.96213 1.08857 0.94145 -1.15742 3.07539 3.05884 0.95997 -1.09040 -1.15888 3.02543 0.97506 -0.66557 1.48146 -2.77738 -2.84335 -0.69632 1.32801 1.39498 -2.74117 -0.71683 -0.41703 -2.55501 1.66496 -2.58249 1.56272 -0.50050 1.66828 -0.46970 -2.53291 2.96274 -0.19146 -1.16097 1.96801 0.89631 -2.25789 3.11942 -0.02574 -0.00973 3.12830 -3.12077 0.03574 0.00834 -3.11833 0.00386 3.13874 -3.13420 0.00067 -0.00119 -3.13686 3.12502 -0.01065 3.13926 0.00361 0.00426 -3.13139 -3.14057 -0.00494 -0.00480 3.13084 0.00000 -0.00002 0.00010 0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00034 0.00005 -0.00011 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00006 0.00009 0.00010 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00004 0.00006 0.00013 -0.00002 0.00009 0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00015 -0.00001 -0.00002 -0.00051 0.00002 0.00000 0.00010 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00048 -0.00002 -0.00009 0.00007 0.00005 -0.00001 -0.00009 0.00007 -0.00001 -0.00001 -0.00009 0.00003 -0.00003 0.00004 -0.00001 0.00006 -0.00002 -0.00005 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00006 -0.00004 0.00007 0.00000 -0.00009 -0.00001 -0.00001 0.00002 0.00001 0.00010 -0.00016 0.00004 -0.00015 0.00007 -0.00022 0.00010 0.00027 -0.00007 -0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00005 0.00008 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00202 0.00209 0.00192 0.00000 -0.00012 -0.00005 -0.00001 -0.00013 -0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00003 -0.00010 -0.00080 -0.00078 -0.00077 -0.00076 -0.00074 -0.00073 -0.00010 -0.00006 -0.00007 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00013 -0.00015 -0.00015 -0.00012 -0.00014 -0.00014 -0.00003 -0.00005 -0.00005 0.00005 0.00008 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00009 0.00006 0.00012 0.00013 0.00010 0.00016 0.00012 0.00009 0.00015 0.00163 0.00176 0.00183 0.00163 0.00176 0.00182 0.00169 0.00182 0.00188 -0.00266 -0.00271 -0.00286 -0.00275 -0.00281 -0.00295 -0.00276 -0.00282 -0.00296 0.00250 0.00276 0.00243 0.00268 0.00277 0.00303 0.00037 0.00038 0.00012 0.00013 -0.00033 -0.00059 -0.00008 -0.00033 -0.00007 0.00001 -0.00008 0.00001 -0.00002 -0.00006 0.00024 0.00020 0.00004 -0.00004 -0.00004 -0.00012 0.00000 0.00008 0.00004 0.00012 2.67261 2.75848 1.93892 2.82079 2.82351 2.83114 2.91405 2.08721 2.11497 2.91216 2.11416 2.09009 2.92016 2.09276 2.09132 2.92032 2.09113 2.09269 2.09720 2.08991 2.93068 2.10816 2.08741 2.97803 2.09230 2.08950 2.88091 2.10926 2.68016 2.67517 2.66922 2.07300 2.67128 2.06527 2.65627 2.06720 2.65386 2.06764 1.79604 1.93947 1.96694 1.94332 1.93928 1.89546 1.92046 1.92148 1.91224 1.87372 1.93998 1.92534 1.88300 1.91240 1.92632 1.87557 1.93542 1.90058 1.90575 1.91314 1.93277 1.87492 1.93560 1.90491 1.90140 1.93251 1.91337 1.87480 1.92132 1.90972 1.92802 1.90910 1.92804 1.86676 1.98421 1.93633 1.85458 1.91265 1.89582 1.87597 1.97594 1.93692 1.86810 1.90346 1.91446 1.86120 1.94364 1.90594 1.90275 1.95207 1.87405 1.88365 2.09891 2.10349 2.08072 2.11151 2.09431 2.07736 2.10704 2.06121 2.11484 2.05924 2.12775 2.09617 2.06437 2.12407 2.09474 2.06752 2.07220 2.14346 0.91034 3.07471 -1.15429 -1.02309 -3.13901 1.09791 3.06501 0.94910 -1.09717 1.02278 -1.10221 3.13701 -3.05224 1.10595 -0.93801 -1.17188 0.99315 3.02707 2.91831 -1.19985 0.83407 0.98661 -1.11987 3.12096 3.08719 0.98071 -1.06165 -1.13919 3.03752 0.99516 -0.98503 -3.11861 1.12237 1.14748 -0.98610 -3.02830 -3.07365 1.07595 -0.96625 -0.94212 1.15641 -3.07611 1.15690 -3.02775 -0.97708 -3.06066 -0.96213 1.08854 0.94154 -1.15736 3.07551 3.05897 0.96006 -1.09025 -1.15876 3.02552 0.97521 -0.66394 1.48323 -2.77556 -2.84173 -0.69456 1.32984 1.39667 -2.73935 -0.71495 -0.41969 -2.55772 1.66211 -2.58525 1.55991 -0.50345 1.66551 -0.47251 -2.53587 2.96525 -0.18870 -1.15854 1.97069 0.89908 -2.25487 3.11979 -0.02535 -0.00961 3.12843 -3.12110 0.03515 0.00827 -3.11867 0.00379 3.13875 -3.13428 0.00068 -0.00122 -3.13693 3.12526 -0.01045 3.13930 0.00357 0.00422 -3.13151 -3.14057 -0.00485 -0.00475 3.13096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000011 0.008357 0.002189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321082e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 11 33 4 5 9 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 28 29 11 30 31 12 32 13 14 15 34 16 35 17 36 17 37 1.4143 1.4597 1.026 1.4926 1.4941 1.4981 1.5421 1.1045 1.1192 1.541 1.1188 1.106 1.5453 1.1074 1.1067 1.5454 1.1066 1.1074 1.1098 1.1059 1.5508 1.1156 1.1046 1.5762 1.1072 1.1057 1.5245 1.1162 1.4183 1.4156 1.4125 1.097 1.4136 1.0929 1.4056 1.0939 1.4044 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 3 10 10 28 9 9 9 11 11 30 2 2 2 10 10 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 12 32 12 32 32 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 102.9331 111.1244 112.7023 111.3397 111.1098 108.6023 110.0399 110.0887 109.564 107.3568 111.1579 110.3118 107.8898 109.5703 110.3707 107.4588 110.8923 108.8982 109.187 109.6143 110.74 107.4254 110.9015 109.1417 108.9433 110.7247 109.6284 107.418 110.0818 109.4182 110.4663 109.3834 110.4694 106.9598 113.683 110.9453 106.2556 109.5869 108.6277 107.4857 113.2138 110.9763 107.0336 109.0546 109.6997 106.6368 111.3712 109.1983 109.0323 111.8397 107.3599 107.9293 120.2594 120.5214 119.2154 120.982 119.9924 119.0253 120.7256 118.1016 121.1671 117.9841 121.9113 120.1035 118.2783 121.7007 120.0201 118.4595 118.7276 122.8121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 2 2 10 10 32 32 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 12 32 6 18 19 6 18 19 7 20 21 7 20 21 10 28 29 10 28 29 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 30 31 11 30 31 11 30 31 2 12 32 2 12 32 2 12 32 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 1 16 1 16 1 15 1 52.0431 176.0479 -66.246 -58.6187 -179.8451 62.9083 175.6129 54.3866 -62.8601 58.5976 -63.1547 179.7387 -174.8795 63.3682 -53.7383 -67.0976 56.9482 173.4824 167.2504 -68.7038 47.8304 56.5342 -64.16 178.8219 176.8847 56.1905 -60.8275 -65.2706 174.0351 57.0171 -56.4308 -178.675 64.3158 65.7525 -56.4916 -173.5008 -176.1055 61.6504 -55.3588 -53.9828 66.2529 -176.2504 66.2864 -173.4779 -55.9812 -175.3619 -55.1261 62.3705 53.9413 -66.3155 176.207 175.2588 55.002 -62.4755 -66.3991 173.3441 55.8666 -38.1342 84.8816 -159.1324 -162.9122 -39.8964 76.0896 79.9267 -157.0576 -41.0715 -23.8942 -146.3911 95.3953 -147.966 89.5372 -28.6765 95.5853 -26.9116 -145.1252 169.7528 -10.9697 -66.5189 112.7586 51.3548 -129.3677 178.7294 -1.4746 -0.5575 179.2385 -178.807 2.0477 0.478 -178.6673 0.2213 179.8365 -179.5766 0.0386 -0.0683 -179.729 179.0506 -0.6101 179.8664 0.2068 0.2439 -179.4157 -179.9415 -0.2828 -0.2749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.1543031999999 AuxInfo=1/0/N:8,6,7,13,14,15,16,10,4,5,9,12,17,11,1,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37FONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.175007 0.000000 8.446743 3.197921 0.000000 8.726596 4.318385 1.500830 0.000000 9.812529 4.107556 1.502697 2.470911 0.000000 9.580435 5.122703 2.486810 1.537827 2.927741 0.000000 10.593942 4.942642 2.487257 2.926878 1.537784 2.510934 0.000000 10.832192 5.752836 2.937744 2.532380 2.532694 1.533553 1.533544 0.000000 7.817877 2.902496 1.501341 2.478017 2.462792 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|19 H 1S|2S|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 1.13091 0.86138 1.02277 0.90495 1.13226 1.42195 1.39650 0.32008 0.48811 0.49787 1.13229 0.85951 0.93890 0.91978 1.08545 1.14178 1.23280 0.32827 0.39798 0.44909 1.15953 0.83074 0.83609 0.79455 0.96237 0.89565 1.11422 0.15094 0.05150 0.31545 1.17434 0.81420 0.73128 0.63060 0.92934 0.80406 0.89288 0.17238 0.05446 0.15713 1.17436 0.81419 0.73205 0.62543 0.82103 0.88819 0.91215 0.09216 0.14588 0.16287 1.17427 0.81423 0.72378 0.62089 0.87509 0.89569 0.89565 0.08979 0.15738 0.15663 1.17428 0.81423 0.72368 0.62038 0.90745 0.87005 0.88850 0.14987 0.08802 0.15876 1.17428 0.81428 0.72429 0.60753 0.88087 0.87121 0.91289 0.13005 0.09108 0.19501 1.17435 0.81416 0.72975 0.63182 0.85542 0.88548 0.88202 0.06369 0.15919 0.20566 1.17430 0.81411 0.72712 0.62198 0.87190 0.91783 0.87560 0.12118 0.25049 0.11606 1.17440 0.81399 0.74115 0.61463 0.91309 0.80485 0.84478 0.08597 0.08149 0.09346 1.17434 0.81387 0.75368 0.41336 0.90565 0.91038 0.79239 -0.19121 -0.18868 0.16732 1.17435 0.81403 0.75043 0.53379 0.92735 0.92136 0.78362 0.12190 0.12686 0.24349 1.17436 0.81400 0.75217 0.55098 0.91811 0.93915 0.76657 -0.00388 0.21737 0.22034 1.17431 0.81413 0.74848 0.53177 0.92403 0.92059 0.80454 0.07153 0.16590 0.24806 1.17431 0.81412 0.74852 0.53416 0.94133 0.90640 0.80007 0.11136 0.11319 0.24921 1.17444 0.81398 0.78433 0.27497 0.70504 0.96499 0.85726 0.01114 -0.07325 0.16382 0.51710 0.27192 0.51411 0.29459 0.51437 0.30065 0.51572 0.27802 0.51171 0.28187 0.51479 0.28804 0.51478 0.28755 0.51192 0.28394 0.51441 0.29053 0.51588 0.26678 0.51486 0.27432 0.51236 0.25857 0.51558 0.26763 0.51013 0.24448 0.51285 0.26068 0.48486 0.15185 0.51974 0.24415 0.50985 0.20190 0.51365 0.23418 0.51322 0.23357 4.8026 -0.5966 1.3163 5.0153 -108.9896 -96.8241 -103.4617 -0.4887 -0.3666 -0.9693 -5.8978 6.2677 -0.3699 -0.4887 -0.3666 -0.9693 69.9356 -9.4565 -2.1372 -27.3502 17.2497 -5.1353 -8.8371 -1.8217 0.5855 4.5550 -7578.6500 -829.4491 -448.3701 -20.5900 12.9476 94.5356 7.2597 -5.0617 28.3763 -1231.5594 -1250.5082 -216.7024 -27.1521 -6.8979 26.8264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1543031999999 AuxInfo=1/0/N:8,6,7,13,14,15,16,10,4,5,9,12,17,11,1,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37FONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377962 0.000000 8.595180 2.676120 0.000000 9.135767 3.611455 1.492649 0.000000 9.814908 3.688888 1.494123 2.463311 0.000000 10.044475 4.264267 2.502787 1.542063 2.934938 0.000000 10.683265 4.332556 2.503868 2.935649 1.541045 2.532997 0.000000 11.149813 4.990234 2.954119 2.542729 2.542100 1.545296 1.545379 0.000000 7.842786 2.780512 1.498150 2.489690 2.471024 3.852472 3.839833 4.374566 0.000000 6.477511 2.508325 2.552600 3.108936 3.861349 4.470086 5.037202 5.381014 1.550771 0.000000 5.740801 1.459657 2.923740 3.457206 4.279809 4.416716 5.104446 5.453506 2.610768 1.576174 0.000000 4.216519 2.432700 4.414740 4.951792 5.712800 5.886131 6.557153 6.956300 3.870449 2.568275 1.524458 0.000000 3.704614 3.757400 5.359440 5.614308 6.758725 6.614581 7.636495 7.841382 4.704309 3.193174 2.552340 1.418259 0.000000 3.709315 2.739270 5.170335 5.960903 6.264308 6.783282 7.059281 7.685413 4.653556 3.607714 2.553431 1.415638 2.444468 0.000000 2.422924 4.888635 6.711976 7.024670 8.071316 8.002476 8.960488 9.221697 5.984294 4.485815 3.857149 2.463558 1.412510 2.836471 0.000000 2.425207 4.148721 6.560369 7.306986 7.658251 8.143437 8.469251 9.088120 5.944044 4.791956 3.856453 2.459083 2.830226 1.413580 2.467278 0.000000 1.414255 5.005458 7.188258 7.728561 8.426291 8.643540 9.290160 9.741055 6.476001 5.112157 4.326567 2.802264 2.415421 2.418977 1.405633 1.404371 0.000000 8.383572 3.466186 2.121268 1.104512 3.411308 2.183560 3.934529 3.502040 2.681945 2.698636 2.918898 4.300452 4.765815 5.463472 6.174834 6.732420 6.996608 0.000000 9.841746 4.553977 2.150692 1.119183 2.746576 2.187775 3.354536 2.830745 2.777369 3.558971 4.277751 5.724732 6.262890 6.789463 7.665158 8.105080 8.450023 1.791663 0.000000 10.499166 4.618919 2.155123 2.752906 1.118770 3.360034 2.186658 2.834107 2.762061 4.257638 4.992358 6.419789 7.344910 7.067788 8.670641 8.435296 9.116876 3.749137 2.561178 0.000000 9.596743 3.589390 2.114475 3.406327 1.106037 3.931578 2.187408 3.504802 2.641502 4.023122 4.395935 5.679989 6.843208 6.003411 8.063600 7.357615 8.249903 4.221333 3.740934 1.793726 0.000000 9.523741 3.785565 2.776765 2.170389 3.355630 1.107434 2.822783 2.182493 4.137738 4.531180 4.088082 5.463926 6.262310 6.254229 7.596791 7.589452 8.144400 2.482581 3.096079 4.051387 4.167887 0.000000 10.584492 5.162058 3.451333 2.173575 3.931311 1.106678 3.501777 2.196337 4.655162 5.120797 5.105166 6.512280 7.057840 7.524533 8.438620 8.835913 9.204338 2.516624 2.491054 4.169421 4.974057 1.784705 0.000000 11.610724 5.259058 3.451973 3.931057 2.172023 3.501485 1.106579 2.196140 4.636236 5.957319 6.109375 7.534701 8.652275 7.949346 9.958025 9.348064 10.230733 4.975539 4.161730 2.485872 2.525391 3.845077 4.357208 0.000000 10.230014 3.868113 2.779623 3.358340 2.170053 2.823957 1.107390 2.182716 4.127156 5.120295 4.859298 6.217154 7.385761 6.569182 8.649960 7.957140 8.862862 4.175495 4.048633 3.095040 2.482177 2.662876 3.845831 1.784506 0.000000 11.817286 5.759638 3.387287 2.833500 2.833099 2.181708 2.181329 1.109779 4.620039 5.737879 6.077611 7.601106 8.402342 8.411912 9.804389 9.812789 10.403122 3.842141 2.666038 2.670144 3.847573 3.095004 2.499252 2.497726 3.094742 0.000000 11.833293 5.676867 3.948439 3.505428 3.504664 2.192292 2.192405 1.105932 5.411492 6.343009 6.236227 7.697018 8.596783 8.366003 9.954665 9.754027 10.438802 4.347565 3.846998 3.849429 4.350715 2.501918 2.559412 2.559934 2.501525 1.780654 0.000000 8.549198 3.888457 2.164237 2.744554 2.815292 4.200117 4.247380 4.625465 1.115594 2.193030 3.549067 4.726007 5.353194 5.593722 6.613125 6.811311 7.218133 3.006055 2.562483 2.643492 3.109714 4.727439 4.854601 4.923563 4.773185 4.603075 5.720499 0.000000 7.810707 2.793287 2.095501 3.406336 2.570475 4.597455 3.999720 4.873758 1.104622 2.172421 3.006429 4.060750 5.066221 4.523643 6.220588 5.783095 6.489175 3.703954 3.721102 2.943201 2.255989 4.785425 5.511984 4.640471 4.184974 5.165318 5.868444 1.790329 0.000000 6.764362 3.384284 3.032305 3.064273 4.403278 4.475928 5.505754 5.558176 2.204553 1.107185 2.202188 3.057352 3.232101 4.315344 4.549356 5.379905 5.439028 2.400145 3.331084 4.636993 4.777187 4.653587 4.903997 6.459274 5.699095 5.801414 6.520859 2.427705 3.073655 0.000000 5.995066 3.059612 3.441432 4.153087 4.567236 5.540996 5.866317 6.357112 2.152230 1.105717 2.209501 2.605625 3.120920 3.429550 4.193554 4.429694 4.711591 3.784570 4.489658 4.890581 4.517589 5.602101 6.209662 6.703280 5.941874 6.671117 7.340572 2.597035 2.346616 1.774676 0.000000 6.184376 2.106907 3.071307 3.120546 4.510803 3.892027 5.105092 5.147207 3.131213 2.186330 1.116182 2.148829 2.770235 3.309152 4.126563 4.508048 4.796401 2.355988 4.008172 5.206280 4.862344 3.493765 4.409339 6.181888 4.867695 5.795206 5.846134 3.953715 3.777985 2.330196 3.040652 0.000000 7.353166 1.026041 1.761209 2.788709 2.719539 3.389706 3.332145 3.998041 2.294087 2.544217 1.963098 3.277799 4.490052 3.745274 5.727761 5.158342 5.964282 2.899707 3.736420 3.684495 2.771522 3.032415 4.364282 4.287344 2.966629 4.751290 4.731778 3.368067 2.431490 3.344087 3.301599 2.340793 0.000000 4.587197 4.155398 5.249631 5.235793 6.712817 6.274367 7.583969 7.595487 4.626587 3.100618 2.759442 2.184096 1.096982 3.440873 2.168449 3.927172 3.409484 4.277944 5.775022 7.190538 6.958076 6.036085 6.573489 8.627009 7.452205 8.064893 8.369636 5.117440 5.201450 2.763327 3.206700 2.663978 4.692739 0.000000 4.608525 2.309503 4.868423 5.843518 5.768349 6.551815 6.483539 7.273287 4.506411 3.796886 2.727389 2.157777 3.424354 1.092902 3.928958 2.189002 3.422051 5.532618 6.718015 6.650235 5.381167 5.985939 7.401969 7.298019 5.909011 8.049833 7.909892 5.530129 4.195836 4.681587 3.705324 3.560689 3.299314 4.329877 0.000000 2.644971 5.885591 7.528762 7.700032 8.929511 8.696090 9.831001 9.985983 6.769010 5.230861 4.747373 3.464356 2.196670 3.930114 1.093904 3.448981 2.171375 6.775860 8.264914 9.463779 8.986575 8.334188 9.028077 10.847681 9.570358 10.518032 10.723281 7.289230 7.088312 5.101971 4.929815 4.881891 6.672356 2.523190 5.022686 0.000000 2.647773 4.785048 7.291068 8.149535 8.266450 8.923907 9.034296 9.769285 6.707356 5.688858 4.747129 3.459337 3.924091 2.195634 3.448800 1.094135 2.169538 7.653225 8.973122 9.083319 7.851213 8.323170 9.673776 9.848666 8.449062 10.532708 10.395045 7.604154 6.405322 6.366521 5.281162 5.443214 5.799724 5.020963 2.554168 4.335939 0.000000 1.4681490 0.1662353 0.1627351 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= 205 205 205 205 205 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= 10153 NPrTT= 51138 LenC2= 8932 LenP2D= 29100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.41D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -773.970842629661 -774.046937477971 -0.076094848311 -774.263480787172 -0.216543309201 -774.275161470551 -0.011680683379 -774.287340279283 -0.012178808732 -774.288276895135 -0.000936615853 -774.288317058874 -0.000040163739 -774.288321780514 -0.000004721640 -774.288399547452 -0.000077766937 -774.288399738346 -0.000000190894 -774.288399831017 -0.000000092671 -774.288399870246 -0.000000039229 -774.288399874588 -0.000000004342 -774.288399874770 -0.000000000182 -774.288399874816 -0.000000000046 -774.288399874793 0.000000000023 -774.288399875 16 7.708532770894e+02 -4.215041161142e+03 1.465981089529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88948066e+00 -2.34720498e-01 5.17861222e-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 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060376238 -0.009757588 0.001820647 0.002438390 0.016991788 -0.010848784 0.006779492 0.008844208 0.013750217 -0.009736482 -0.000603078 -0.010574683 -0.006987731 -0.000829409 -0.009898309 -0.002359053 -0.006255363 0.000603434 0.003410969 0.004857504 -0.003459407 0.004337325 -0.003708623 -0.003401298 -0.001535471 0.002644884 -0.009578614 -0.000611543 -0.002546684 0.008983583 -0.000479936 -0.003849240 -0.001314233 0.011076365 -0.003626647 -0.001682506 0.003145299 -0.002612919 0.001827690 0.004901632 0.010893042 -0.002111828 0.000266783 -0.003791873 0.001503222 -0.000670809 0.001921303 -0.000236319 0.037368346 0.006325882 -0.000988066 0.002966147 0.001568003 -0.000052247 0.002942214 0.003291744 0.003588704 0.001213445 -0.001495253 0.005112186 -0.000214759 -0.002080891 0.001875928 -0.000321304 0.001848428 0.000688863 0.000310158 -0.001296520 0.001745542 0.001610506 0.001223895 0.000638611 -0.001255142 -0.000074570 0.001387111 0.000132221 0.000916153 0.002531571 0.000351131 -0.000442320 -0.000729173 0.003215974 -0.001288945 0.002432162 0.001134157 -0.005068187 0.000338464 -0.000559304 -0.001277456 0.000574254 0.000004734 -0.000907489 -0.001867600 -0.003161226 -0.000926293 0.006969848 0.005795579 -0.001472931 -0.000225915 0.003389005 -0.003535313 0.000623901 0.000376596 -0.002196746 -0.000211408 -0.004272660 -0.002664797 0.000562934 -0.004624811 0.000982301 -0.000378479 0.060376238 0.008087697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.301610670823 -774.301628662279 -0.000017991456 -774.301628628647 0.000000033632 -774.301628745091 -0.000000116444 -774.301628752708 -0.000000007617 -774.301628753931 -0.000000001223 -774.301628753991 -0.000000000060 -774.301628753995 -0.000000000004 -774.301628754 8 7.703445223381e+02 -4.208930590561e+03 1.463212437985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.259767 -18.723357 -14.014940 -9.977505 -9.947147 -9.932040 -9.931094 -9.930770 -9.909345 -9.908902 -9.908351 -9.906275 -9.902272 -9.902077 -9.901731 -9.901228 -9.899479 -1.086541 -0.902570 -0.855281 -0.779486 -0.734430 -0.703724 -0.691912 -0.678650 -0.672880 -0.614466 -0.574138 -0.572056 -0.557046 -0.536226 -0.509954 -0.505528 -0.471386 -0.460020 -0.434873 -0.433052 -0.420653 -0.413468 -0.410874 -0.402484 -0.388656 -0.384577 -0.379896 -0.376387 -0.374903 -0.366005 -0.351425 -0.346652 -0.336799 -0.325384 -0.315133 -0.313944 -0.307083 -0.299277 -0.293204 -0.290702 -0.283681 -0.281493 -0.265257 -0.227759 -0.209829 -0.194992 -0.189319 -0.039012 -0.027278 0.054095 0.058396 0.074364 0.081601 0.088845 0.090501 0.097729 0.101422 0.103701 0.114614 0.119067 0.121624 0.133039 0.141073 0.142720 0.150409 0.153035 0.156639 0.165350 0.168525 0.178077 0.181812 0.181868 0.187132 0.190857 0.194261 0.196784 0.204487 0.209080 0.221773 0.222787 0.227735 0.242324 0.252945 0.268313 0.271637 0.278907 0.284079 0.291862 0.297403 0.300187 0.307821 0.310933 0.320505 0.324941 0.337654 0.341837 0.344511 0.353427 0.359888 0.366873 0.371069 0.376020 0.379702 0.396383 0.404948 0.414856 0.416491 0.418032 0.427773 0.433625 0.435322 0.446596 0.450559 0.459877 0.475243 0.481811 0.496310 0.506564 0.511034 0.527637 0.531169 0.547406 0.557897 0.582835 0.625077 0.636232 0.648966 0.659208 0.672401 0.711788 0.745309 0.764051 0.792433 0.822449 0.852890 0.859530 0.891300 0.905647 0.906353 0.912367 0.926426 0.931378 0.941324 0.959229 0.961970 0.971298 0.978877 1.001013 1.007618 1.035753 1.048757 1.057331 1.072729 1.081981 1.094221 1.107992 1.118144 1.129802 1.135358 1.152090 1.169522 1.177511 1.202405 1.205528 1.242009 1.252043 1.270112 1.334888 1.348944 1.378633 1.432523 1.451516 1.467134 1.563103 1.827061 1.941545 22.308166 22.467375 22.505734 22.556592 22.572837 22.575707 22.599680 22.615938 22.657582 22.661545 22.664956 22.681627 22.692621 22.779887 31.533292 41.589567 53.002873 37.168093 29.117444 22.049403 15.957769 15.959797 15.958139 15.958169 15.958298 15.954585 15.954862 15.954558 15.954613 15.956908 15.957736 15.957746 15.958254 15.954731 3.674875 2.373019 1.775033 1.568330 1.399331 1.617105 1.450836 1.621665 1.639113 1.616413 1.522164 1.508397 1.476812 1.589726 1.521960 1.179808 1.646859 1.455367 1.173509 1.254944 1.381562 1.159042 1.185336 1.432945 1.350941 1.246973 1.330964 1.999904 1.310380 1.411565 1.251391 1.319558 1.389152 2.192422 1.131068 1.338294 1.563822 1.563079 1.788339 1.535529 1.379012 1.434067 1.871429 1.146490 1.719061 2.022330 1.921235 1.388100 1.646436 1.337919 2.341305 1.198194 1.336712 1.478542 1.120354 1.366083 1.520057 1.309961 1.338543 1.310349 1.275854 1.241123 1.378537 1.349279 1.342695 1.302779 1.248016 1.364885 1.321168 1.369124 1.312112 1.284839 1.342134 1.411482 1.309481 1.406694 1.460470 1.227096 1.235058 1.346541 1.266164 1.680845 1.561013 1.693026 1.365256 1.399415 1.390586 1.579854 1.420009 1.564671 1.613017 1.613794 1.814508 1.552896 1.589484 1.543311 1.654109 1.997925 1.817303 1.586212 1.940706 2.033526 1.611533 1.998061 1.701496 2.263720 2.347844 1.996657 1.849182 1.869999 1.928833 2.392231 1.860456 2.142144 1.902549 2.172150 1.909676 1.773814 1.989137 2.051216 2.219214 1.881607 2.088679 2.099895 3.324962 2.315094 2.553161 2.197711 1.891081 1.936572 2.307170 2.379388 2.452329 2.804396 2.758176 2.706173 2.749972 2.825563 3.330576 3.001631 3.034143 2.832148 2.998342 2.981190 2.916410 3.057166 2.999323 2.927844 3.029357 2.879947 3.046827 2.640641 2.871477 2.844748 2.644057 3.096399 2.723014 2.650796 2.683915 2.713079 2.734764 2.817522 2.710708 2.721404 2.715527 3.006418 2.775155 2.882225 2.920050 2.795307 3.033908 2.919101 2.989968 4.046474 4.970380 6.389014 57.406177 57.408953 57.409734 57.411173 57.408570 57.412354 57.399020 57.403743 57.386063 57.374276 57.382315 57.387780 57.395323 57.382585 80.071964 105.845435 135.434969 7.703445223381D+02 PT4242.200S 2017-11-25T13:13:15.000+01:00 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 F O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.176781 -0.485846 -0.111029 -0.360669 -0.368311 -0.403420 -0.395216 -0.401500 -0.401543 -0.490569 -0.167816 0.448899 -0.397176 -0.349181 -0.403322 -0.392660 0.323272 0.210976 0.191293 0.184978 0.206259 0.206425 0.197169 0.197669 0.204137 0.195057 0.217336 0.210819 0.229069 0.216787 0.245385 0.226476 0.363291 0.236109 0.288250 0.252174 0.253207 0.00000 -9.93204 -9.93109 -9.93077 -9.90934 -9.90890 -9.90835 -9.90628 -9.90227 -9.90208 -9.90173 -9.90123 -9.89948 -1.08654 -0.90257 -0.85528 -0.77949 -0.73443 -0.70372 -0.69191 -0.67865 -0.67288 -0.61447 -0.57414 -0.57206 -0.55705 -0.53623 -0.50995 -0.50553 -0.47139 -0.46002 -0.43487 -0.43305 -0.42065 -0.41347 -0.41087 -0.40248 -0.38866 -0.38458 -0.37990 -0.37639 -0.37490 -0.36600 -0.35142 -0.34665 -0.33680 -0.32538 -0.31513 -0.31394 -0.30708 -0.29928 -0.29320 -0.29070 -0.28368 -0.28149 -0.26526 -0.22776 -0.20983 -0.19499 -0.18932 -0.03901 -0.02728 0.05410 0.05840 0.07436 0.08160 0.08884 0.09050 0.09773 0.10142 0.10370 0.11461 0.11907 0.12162 0.13304 0.14107 0.14272 0.15041 0.15303 0.15664 0.16535 0.16853 0.17808 0.18181 0.18187 0.18713 0.19086 0.19426 0.19678 0.20449 0.20908 0.22177 0.22279 0.22774 0.24232 0.25295 0.26831 0.27164 0.27891 0.28408 0.29186 0.29740 0.30019 0.30782 0.31093 0.32050 0.32494 0.33765 0.34184 0.34451 0.35343 0.35989 0.36687 0.37107 0.37602 0.37970 0.39638 0.40495 0.41486 0.41649 0.41803 0.42777 0.43362 0.43532 0.44660 0.45056 0.45988 0.47524 0.48181 0.49631 0.50656 0.51103 0.52764 0.53117 0.54741 0.55790 0.58284 0.62508 0.63623 0.64897 0.65921 0.67240 0.71179 0.74531 0.76405 0.79243 0.82245 0.85289 0.85953 0.89130 0.90565 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0.02410 -0.01529 0.00391 0.02607 -0.00602 -0.06195 -0.00977 0.08839 -0.00247 0.00325 -0.02618 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 19 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|19 H 1S|2S|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 1.13098 0.86134 1.02486 0.91708 1.09715 1.41098 1.40865 0.35161 0.50481 0.50728 1.13232 0.85946 0.93862 0.92895 1.07053 1.21963 1.15394 0.29030 0.45979 0.43205 1.15945 0.83085 0.82479 0.79059 0.97703 0.90928 1.11056 0.19041 0.06534 0.33286 1.17434 0.81420 0.73087 0.63201 0.92508 0.79961 0.90160 0.14807 0.06748 0.15006 1.17435 0.81419 0.73162 0.62538 0.83076 0.88018 0.91165 0.09377 0.14618 0.14250 1.17428 0.81423 0.72338 0.62678 0.87601 0.89742 0.88872 0.09731 0.15595 0.14870 1.17428 0.81423 0.72313 0.62716 0.90273 0.87412 0.88530 0.14677 0.09998 0.15165 1.17430 0.81429 0.72356 0.61665 0.87917 0.85880 0.91743 0.13568 0.07462 0.20404 1.17436 0.81415 0.73054 0.62858 0.84680 0.90925 0.86288 0.07622 0.17648 0.16947 1.17432 0.81414 0.72442 0.63620 0.86886 0.91054 0.87386 0.12394 0.21591 0.13317 1.17443 0.81401 0.73520 0.62451 0.87256 0.87858 0.79601 0.07933 0.12857 0.06848 1.17440 0.81390 0.75457 0.43172 0.90103 0.85138 0.83320 -0.16448 -0.03745 0.03167 1.17438 0.81407 0.74980 0.54698 0.91226 0.86512 0.83790 0.05660 0.20010 0.20453 1.17439 0.81402 0.75295 0.56211 0.91955 0.85540 0.83351 0.05265 0.20224 0.20572 1.17434 0.81415 0.74922 0.53862 0.92683 0.86195 0.84291 0.09762 0.17398 0.19877 1.17435 0.81413 0.74942 0.54293 0.92170 0.86498 0.84325 0.06762 0.18419 0.20021 1.17455 0.81399 0.78110 0.32997 0.67056 0.91410 0.89654 0.01082 0.02458 0.07108 0.51920 0.25842 0.51130 0.29788 0.51143 0.30122 0.51614 0.26199 0.51161 0.27378 0.51332 0.28659 0.51334 0.28614 0.51194 0.27563 0.51298 0.29556 0.51511 0.26396 0.51255 0.27972 0.51487 0.24175 0.51542 0.27140 0.51148 0.24623 0.51610 0.29888 0.45193 0.15195 0.51613 0.25528 0.50903 0.19500 0.51052 0.23988 0.51023 0.23964 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 F O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214742 -0.485592 -0.191138 -0.343324 -0.350585 -0.402773 -0.399364 -0.398527 -0.388725 -0.475350 -0.171671 0.410061 -0.361735 -0.372544 -0.378400 -0.362780 0.312723 0.222375 0.190815 0.187352 0.221866 0.214608 0.200087 0.200516 0.212433 0.191461 0.220933 0.207727 0.243380 0.213184 0.242286 0.185025 0.396125 0.228594 0.295970 0.249602 0.250126 0.00000 2.29214243e+00 -3.56246583e-01 9.51412860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8260 -0.9055 2.4183 6.3726 -109.7647 -97.6272 -102.1643 1.7673 -0.8234 -2.7813 -6.5793 5.5582 1.0211 1.7673 -0.8234 -2.7813 123.9232 -9.5602 3.6836 -19.1775 -9.5772 2.7061 -18.3373 -3.2797 1.1874 14.6596 -7991.1465 -625.4927 -585.6286 183.7567 -25.7777 107.6559 25.9989 39.3062 35.7487 -1256.8205 -1269.7397 -191.3115 -45.2731 13.6376 28.8254 0 -774.3016288 4.728E-9 2.198E-5 -4.8915472,4.1323885,0.7591586,1.3139249,-0.6122145,-2.067808 C01 [X(C14H20F1N1O1)] 2.2921424 -0.3562466 0.9514129 @ -0.000000664 0.000002446 -0.000000985 -0.000116050 0.000030460 -0.000013977 0.000008766 0.000018822 -0.000017232 0.000002823 -0.000048121 -0.000007318 0.000017782 0.000018457 -0.000001281 0.000003454 0.000000026 0.000011447 0.000000803 -0.000004405 0.000006594 -0.000012031 0.000002382 -0.000010345 -0.000016124 0.000010591 0.000017191 -0.000026138 -0.000007914 -0.000048175 0.000075075 0.000016706 0.000046233 -0.000029623 -0.000012538 0.000000595 -0.000015778 -0.000001235 0.000008903 -0.000022870 0.000013667 -0.000019551 0.000047526 0.000008752 -0.000012473 0.000044882 -0.000017269 0.000017829 -0.000039387 0.000002733 -0.000002361 0.000004552 0.000006109 -0.000007463 0.000002270 0.000009610 0.000001654 -0.000001270 -0.000006860 0.000004764 -0.000003017 -0.000008158 0.000000678 -0.000005983 0.000003167 -0.000002532 0.000002937 0.000000488 -0.000004069 0.000001383 0.000000278 0.000002017 -0.000005087 0.000000864 -0.000001487 0.000005463 0.000000756 0.000007104 0.000002432 0.000002034 0.000000846 0.000006707 -0.000008161 -0.000001186 -0.000006271 -0.000005361 0.000009419 -0.000002917 -0.000000130 0.000009022 -0.000001448 0.000001094 -0.000010524 -0.000001527 0.000011799 -0.000014619 0.000098878 -0.000037389 0.000027076 -0.000005757 -0.000007204 0.000002870 0.000003704 0.000001570 0.000003017 -0.000009007 -0.000008914 0.000005464 -0.000008490 0.000010847 -0.000007142 217.1543031999999 AuxInfo=1/0/N:8,6,7,13,14,15,16,10,4,5,9,12,17,11,1,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37FONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000214245 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.1543031999999 0 1 AuxInfo=1/0/N:8,6,7,13,14,15,16,10,4,5,9,12,17,11,1,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37FONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10014.inp" -scrdir="/scratch/" chk=000214245-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214245 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000356 0.000081 0.082859 0.028272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.813186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.0720424659 210 488 210 64 64 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 0 217.1543031999999 AuxInfo=1/0/N:8,6,7,13,14,15,16,10,4,5,9,12,17,11,1,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37FONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377962 0.000000 8.595180 2.676120 0.000000 9.135767 3.611455 1.492649 0.000000 9.814907 3.688888 1.494122 2.463311 0.000000 10.044474 4.264266 2.502787 1.542062 2.934938 0.000000 10.683265 4.332556 2.503867 2.935649 1.541045 2.532998 0.000000 11.149813 4.990233 2.954118 2.542729 2.542100 1.545297 1.545379 0.000000 7.842786 2.780512 1.498151 2.489690 2.471024 3.852473 3.839833 4.374566 0.000000 6.477510 2.508325 2.552600 3.108936 3.861349 4.470085 5.037201 5.381013 1.550771 0.000000 5.740800 1.459658 2.923741 3.457206 4.279809 4.416716 5.104446 5.453506 2.610768 1.576173 0.000000 4.216518 2.432700 4.414740 4.951792 5.712800 5.886130 6.557153 6.956300 3.870449 2.568275 1.524458 0.000000 3.704613 3.757399 5.359440 5.614307 6.758724 6.614580 7.636495 7.841382 4.704308 3.193174 2.552339 1.418258 0.000000 3.709315 2.739270 5.170335 5.960903 6.264307 6.783281 7.059281 7.685412 4.653555 3.607713 2.553430 1.415638 2.444467 0.000000 2.422923 4.888635 6.711976 7.024669 8.071315 8.002476 8.960487 9.221696 5.984294 4.485815 3.857148 2.463558 1.412510 2.836470 0.000000 2.425207 4.148721 6.560369 7.306986 7.658251 8.143437 8.469251 9.088120 5.944045 4.791956 3.856453 2.459083 2.830226 1.413580 2.467278 0.000000 1.414255 5.005458 7.188258 7.728561 8.426290 8.643540 9.290160 9.741054 6.476001 5.112157 4.326566 2.802264 2.415420 2.418977 1.405632 1.404371 0.000000 8.383571 3.466186 2.121268 1.104513 3.411308 2.183560 3.934529 3.502040 2.681945 2.698636 2.918898 4.300451 4.765814 5.463472 6.174834 6.732419 6.996607 0.000000 9.841746 4.553978 2.150692 1.119184 2.746576 2.187775 3.354537 2.830745 2.777370 3.558971 4.277752 5.724732 6.262890 6.789463 7.665158 8.105080 8.450023 1.791664 0.000000 10.499166 4.618920 2.155124 2.752907 1.118770 3.360034 2.186657 2.834107 2.762062 4.257638 4.992359 6.419789 7.344910 7.067788 8.670641 8.435297 9.116876 3.749138 2.561179 0.000000 9.596743 3.589389 2.114475 3.406327 1.106037 3.931579 2.187408 3.504802 2.641501 4.023121 4.395936 5.679989 6.843208 6.003411 8.063599 7.357615 8.249903 4.221334 3.740935 1.793726 0.000000 9.523741 3.785564 2.776765 2.170389 3.355629 1.107433 2.822783 2.182493 4.137738 4.531179 4.088082 5.463926 6.262310 6.254229 7.596790 7.589452 8.144400 2.482581 3.096078 4.051386 4.167886 0.000000 10.584492 5.162058 3.451333 2.173574 3.931310 1.106678 3.501777 2.196337 4.655162 5.120797 5.105166 6.512280 7.057840 7.524532 8.438620 8.835913 9.204337 2.516624 2.491054 4.169420 4.974057 1.784705 0.000000 11.610723 5.259058 3.451972 3.931057 2.172023 3.501486 1.106578 2.196140 4.636236 5.957318 6.109375 7.534701 8.652274 7.949345 9.958025 9.348064 10.230733 4.975540 4.161730 2.485872 2.525391 3.845076 4.357207 0.000000 10.230014 3.868112 2.779622 3.358340 2.170053 2.823957 1.107391 2.182715 4.127156 5.120295 4.859299 6.217154 7.385761 6.569182 8.649960 7.957140 8.862862 4.175495 4.048633 3.095040 2.482177 2.662875 3.845831 1.784506 0.000000 11.817285 5.759637 3.387286 2.833500 2.833099 2.181708 2.181329 1.109778 4.620038 5.737878 6.077611 7.601105 8.402341 8.411911 9.804388 9.812788 10.403121 3.842141 2.666038 2.670144 3.847572 3.095003 2.499252 2.497725 3.094741 0.000000 11.833292 5.676866 3.948439 3.505427 3.504664 2.192293 2.192405 1.105932 5.411492 6.343008 6.236227 7.697017 8.596782 8.366003 9.954664 9.754027 10.438802 4.347566 3.846998 3.849429 4.350715 2.501917 2.559412 2.559934 2.501524 1.780653 0.000000 8.549198 3.888457 2.164238 2.744555 2.815292 4.200118 4.247380 4.625465 1.115594 2.193030 3.549067 4.726007 5.353193 5.593721 6.613125 6.811311 7.218132 3.006056 2.562484 2.643493 3.109714 4.727439 4.854602 4.923564 4.773186 4.603075 5.720500 0.000000 7.810706 2.793287 2.095501 3.406336 2.570475 4.597455 3.999720 4.873758 1.104622 2.172421 3.006429 4.060750 5.066221 4.523642 6.220587 5.783094 6.489174 3.703954 3.721103 2.943202 2.255989 4.785424 5.511984 4.640471 4.184974 5.165318 5.868445 1.790330 0.000000 6.764361 3.384285 3.032306 3.064274 4.403278 4.475928 5.505754 5.558176 2.204553 1.107186 2.202188 3.057352 3.232101 4.315344 4.549355 5.379905 5.439027 2.400145 3.331085 4.636994 4.777187 4.653587 4.903997 6.459274 5.699095 5.801414 6.520859 2.427705 3.073656 0.000000 5.995065 3.059612 3.441433 4.153088 4.567236 5.540996 5.866317 6.357112 2.152230 1.105718 2.209501 2.605626 3.120920 3.429549 4.193554 4.429694 4.711590 3.784570 4.489659 4.890582 4.517589 5.602101 6.209662 6.703280 5.941874 6.671117 7.340572 2.597035 2.346616 1.774677 0.000000 6.184375 2.106907 3.071307 3.120546 4.510803 3.892027 5.105092 5.147207 3.131213 2.186330 1.116182 2.148829 2.770234 3.309151 4.126562 4.508047 4.796400 2.355988 4.008173 5.206280 4.862344 3.493765 4.409339 6.181888 4.867695 5.795206 5.846134 3.953715 3.777985 2.330196 3.040652 0.000000 7.353166 1.026041 1.761209 2.788708 2.719539 3.389705 3.332145 3.998041 2.294087 2.544217 1.963099 3.277799 4.490052 3.745274 5.727761 5.158342 5.964282 2.899707 3.736420 3.684496 2.771522 3.032414 4.364282 4.287344 2.966629 4.751289 4.731778 3.368068 2.431490 3.344087 3.301599 2.340793 0.000000 4.587197 4.155399 5.249632 5.235794 6.712817 6.274367 7.583969 7.595487 4.626588 3.100619 2.759443 2.184097 1.096983 3.440873 2.168449 3.927172 3.409484 4.277944 5.775022 7.190539 6.958076 6.036086 6.573489 8.627009 7.452205 8.064893 8.369636 5.117441 5.201450 2.763327 3.206700 2.663978 4.692739 0.000000 4.608525 2.309503 4.868423 5.843518 5.768349 6.551815 6.483539 7.273287 4.506411 3.796886 2.727388 2.157777 3.424353 1.092903 3.928958 2.189003 3.422052 5.532618 6.718016 6.650235 5.381166 5.985939 7.401969 7.298018 5.909011 8.049832 7.909891 5.530130 4.195835 4.681587 3.705324 3.560689 3.299314 4.329878 0.000000 2.644970 5.885592 7.528763 7.700032 8.929511 8.696090 9.831002 9.985983 6.769010 5.230862 4.747373 3.464356 2.196671 3.930113 1.093905 3.448981 2.171374 6.775859 8.264915 9.463780 8.986575 8.334188 9.028077 10.847681 9.570358 10.518032 10.723280 7.289230 7.088312 5.101971 4.929815 4.881891 6.672356 2.523191 5.022686 0.000000 2.647773 4.785048 7.291068 8.149535 8.266450 8.923907 9.034296 9.769285 6.707356 5.688858 4.747129 3.459337 3.924091 2.195635 3.448800 1.094135 2.169539 7.653225 8.973122 9.083319 7.851213 8.323170 9.673775 9.848666 8.449062 10.532707 10.395045 7.604154 6.405321 6.366521 5.281162 5.443214 5.799724 5.020963 2.554168 4.335939 0.000000 C14H20FNO 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 0 217.1543031999999 AuxInfo=1/0/N:8,6,7,13,14,15,16,10,4,5,9,12,17,11,1,3,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37FONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4681492 0.1662353 0.1627351 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= 10153 NPrTT= 51138 LenC2= 8932 LenP2D= 29100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.41D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -774.004472641630 -774.069190511518 -0.064717869889 -774.274057181936 -0.204866670418 -774.290238093553 -0.016180911616 -774.300355663032 -0.010117569479 -774.301334536988 -0.000978873956 -774.301399717598 -0.000065180609 -774.301405280844 -0.000005563246 -774.301632217246 -0.000226936402 -774.301632833458 -0.000000616212 -774.301632810132 0.000000023326 -774.301633047299 -0.000000237167 -774.301633059025 -0.000000011725 -774.301633059630 -0.000000000605 -774.301633059705 -0.000000000075 -774.301633059725 -0.000000000020 -774.301633060 16 7.703444030033e+02 -4.208930560940e+03 1.463212482411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140817. 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= 22155 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= 9.34D-15 1.00D-09 XBig12= 2.67D+02 7.34D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 9.29D+01 2.71D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 6.42D-01 8.68D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.04D-04 1.81D-03. 59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.73D-08 1.41D-05. 4 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 3.13D-12 1.77D-07. 1 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 8.98D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.631 0.302 148.598 0.136 1.814 111.176 323.654 -3.559 291.405 -3.296 9.487 178.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2459.900S 2017-11-25T13:23:35.000+01:00 -24.25977 -18.72335 -14.01494 -9.97751 -9.94715 -9.93204 -9.93110 -9.93078 -9.90935 -9.90891 -9.90836 -9.90628 -9.90227 -9.90208 -9.90174 -9.90122 -9.89948 -1.08654 -0.90257 -0.85529 -0.77949 -0.73443 -0.70372 -0.69191 -0.67865 -0.67288 -0.61447 -0.57413 -0.57205 -0.55705 -0.53623 -0.50996 -0.50552 -0.47139 -0.46003 -0.43488 -0.43305 -0.42065 -0.41347 -0.41087 -0.40248 -0.38865 -0.38457 -0.37989 -0.37639 -0.37490 -0.36600 -0.35141 -0.34665 -0.33680 -0.32539 -0.31513 -0.31395 -0.30708 -0.29928 -0.29320 -0.29070 -0.28368 -0.28149 -0.26526 -0.22776 -0.20983 -0.19499 -0.18932 -0.03901 -0.02728 0.05409 0.05839 0.07437 0.08159 0.08884 0.09051 0.09772 0.10142 0.10371 0.11460 0.11907 0.12162 0.13304 0.14107 0.14273 0.15042 0.15303 0.15663 0.16535 0.16853 0.17808 0.18182 0.18188 0.18714 0.19085 0.19427 0.19678 0.20449 0.20907 0.22176 0.22279 0.22773 0.24233 0.25294 0.26832 0.27163 0.27888 0.28408 0.29187 0.29740 0.30019 0.30783 0.31094 0.32051 0.32496 0.33765 0.34183 0.34452 0.35342 0.35990 0.36688 0.37106 0.37602 0.37968 0.39641 0.40496 0.41486 0.41649 0.41801 0.42776 0.43362 0.43532 0.44658 0.45055 0.45989 0.47528 0.48180 0.49629 0.50659 0.51104 0.52762 0.53117 0.54742 0.55789 0.58284 0.62508 0.63623 0.64897 0.65919 0.67240 0.71179 0.74527 0.76401 0.79238 0.82242 0.85291 0.85952 0.89131 0.90565 0.90635 0.91236 0.92642 0.93141 0.94133 0.95923 0.96197 0.97130 0.97890 1.00101 1.00762 1.03580 1.04873 1.05735 1.07271 1.08202 1.09422 1.10798 1.11814 1.12981 1.13536 1.15209 1.16952 1.17750 1.20240 1.20552 1.24202 1.25204 1.27012 1.33488 1.34894 1.37863 1.43253 1.45152 1.46714 1.56310 1.82706 1.94155 22.30816 22.46737 22.50573 22.55659 22.57283 22.57570 22.59968 22.61594 22.65758 22.66154 22.66496 22.68162 22.69262 22.77988 31.53329 41.58958 53.00287 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 F O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214747 -0.485661 -0.191213 -0.343155 -0.350489 -0.402851 -0.399497 -0.398317 -0.388855 -0.475251 -0.171587 0.409801 -0.361786 -0.372339 -0.378359 -0.362756 0.312763 0.222311 0.190807 0.187362 0.221824 0.214610 0.200070 0.200529 0.212481 0.191422 0.220906 0.207742 0.243363 0.213178 0.242291 0.185067 0.396112 0.228615 0.295900 0.249583 0.250127 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 F O N C C C C C C C C C C C C C C -0.214747 -0.089549 -0.191213 0.069963 0.058696 0.011829 0.013513 0.014012 0.062250 -0.019783 0.013480 0.409801 -0.133171 -0.076439 -0.128776 -0.112629 0.312763 0.00000 -2.29462191e+00 8.05738501e-01 6.09508123e-01 2.13630519e+02 3.01666174e-01 1.48597571e+02 1.36403593e-01 1.81388397e+00 1.11176180e+02 -13.9183 -4.5794 -0.0004 -0.0003 0.0004 11.8768 27.9073 34.3625 44.8980 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 27.0680 33.3931 44.6561 75.2490 84.2584 153.0922 159.3050 169.4113 226.8000 241.0856 281.5900 309.3132 328.2023 359.7247 388.7291 409.0567 410.9292 423.1779 444.9917 449.1797 513.3217 532.1881 552.1980 611.4413 628.5230 699.5241 722.5020 745.3452 790.1339 801.4258 814.0521 835.0514 848.0577 851.5973 865.6216 906.0729 921.1311 939.0129 950.9055 955.4484 964.3336 980.0422 1004.8614 1007.3835 1041.7608 1055.6973 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