Gaussian 09 GINC-KIMIK2076 CBGUSER 000036507 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:10,16,9,18,17,15,14,6,8,7,13,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1/rA:38OO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s3s6;s3;s9;s1s2s4;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11493.inp" -scrdir="/scratch/" chk=000036507.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036507 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 16 16 14 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 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 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 0 0 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 5 11 11 7 8 9 11 12 31 6 7 19 8 20 21 22 23 24 25 10 26 27 28 29 30 13 14 15 16 17 32 18 33 34 35 36 18 37 38 1.4216 1.3747 1.225 1.4661 1.462 1.4554 1.3814 1.4135 1.0164 1.5276 1.5252 1.0967 1.5213 1.0965 1.095 1.0946 1.0976 1.0977 1.0946 1.5193 1.0972 1.0968 1.0955 1.0946 1.0953 1.3867 1.3871 1.3948 1.4945 1.3949 1.085 1.395 1.0868 1.0952 1.0956 1.0948 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 11 11 12 1 1 1 6 6 7 5 5 5 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 3 3 3 10 10 26 9 9 9 28 28 29 1 1 2 4 4 13 12 12 15 12 12 17 13 13 18 13 13 13 34 34 35 14 14 18 15 15 17 1 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 8 9 9 12 31 31 6 7 19 7 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 2 4 4 13 14 14 15 16 16 17 32 32 18 33 33 34 35 36 35 36 36 18 37 37 17 38 38 116.4702 105.2542 112.4759 112.4696 128.0056 114.8079 116.2794 110.1955 109.7154 109.1819 105.5475 112.0438 110.0985 104.7196 112.4659 111.5495 109.4561 110.4833 108.1431 103.2305 112.061 110.9368 111.7263 109.4195 109.3395 102.5749 111.8024 112.2335 109.9188 111.5869 108.6481 111.1874 111.8438 109.083 109.479 108.0239 107.0638 111.4131 112.1827 109.7645 108.5563 107.5634 107.165 123.1222 109.1366 127.7412 120.2863 118.5558 121.1579 119.4211 121.7339 118.845 119.4239 122.6983 117.8472 120.001 120.9795 119.0194 110.6883 111.7467 110.4557 106.9647 109.4973 107.3623 119.9927 120.0375 119.968 120.0033 120.0094 119.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 31 31 11 11 31 31 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 4 4 14 14 4 4 13 13 12 12 16 16 12 12 12 15 15 15 12 12 32 32 13 13 33 33 14 14 37 37 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 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 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 19 2 4 5 22 23 5 22 23 6 24 25 6 24 25 10 26 27 10 26 27 1 2 1 2 13 14 13 14 8 20 21 8 20 21 8 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 28 29 30 28 29 30 28 29 30 15 16 15 16 17 32 17 32 18 33 18 33 34 35 36 34 35 36 18 37 18 37 17 38 17 38 15 38 15 38 62.4784 178.2763 -60.9829 -0.0063 179.9577 -40.0944 -160.4648 77.0121 -162.883 76.7465 -45.7766 43.5521 -74.1701 163.4475 166.3448 48.6226 -73.7598 -62.7788 59.9512 178.1931 178.5859 -58.6841 59.5577 179.996 -0.0421 11.4077 -168.6304 -150.0135 30.0011 18.4319 -161.5535 123.6853 4.9146 -116.7934 5.2974 -113.4733 124.8187 -114.5355 126.6938 4.9857 -98.2695 22.3295 143.5592 20.4389 141.0378 -97.7324 141.5459 -97.8552 23.3746 -29.1414 89.9091 -149.485 91.6446 -149.3049 -28.699 -149.3756 -30.3251 90.2807 -53.2105 68.7311 -172.2451 -177.2927 -55.3512 63.6727 66.45 -171.6085 -52.5846 -179.9961 0.0161 -0.011 -179.9988 -179.9981 2.057 0.0167 -177.9283 0.0043 179.9284 179.9924 -0.0835 56.0505 175.1567 -65.3917 -123.9373 -4.8312 114.6205 -0.0155 -179.5369 178.0286 -1.4927 -0.0034 179.8734 -179.9289 -0.0522 0.009 -179.8678 179.5307 -0.3461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9465 LenP2D= 30136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00282 0.00443 0.00601 0.00925 0.00944 0.01175 0.01616 0.01677 0.01881 0.02031 0.02088 0.02147 0.02154 0.02157 0.02165 0.02179 0.02197 0.02225 0.02368 0.02657 0.03539 0.04255 0.04570 0.05034 0.05359 0.05595 0.05614 0.05712 0.05774 0.06089 0.06132 0.06257 0.06568 0.06943 0.07048 0.07189 0.07283 0.08231 0.08353 0.09508 0.09540 0.10347 0.12895 0.13867 0.14779 0.15112 0.15794 0.15994 0.16000 0.16000 0.16001 0.16002 0.16011 0.16048 0.16064 0.16187 0.20154 0.20955 0.21883 0.22440 0.22614 0.23412 0.24185 0.24652 0.25148 0.25626 0.26399 0.27714 0.28563 0.30535 0.31070 0.32969 0.33674 0.33940 0.33965 0.34039 0.34055 0.34125 0.34172 0.34187 0.34208 0.34242 0.34282 0.34283 0.34301 0.34328 0.34476 0.34633 0.35069 0.35140 0.35250 0.35268 0.35653 0.37907 0.38726 0.40097 0.42724 0.42993 0.45008 0.45896 0.46535 0.46970 0.48413 0.49195 0.49552 0.55767 0.92107 RFO step: Lambda=-1.81656631D-08. 1 2 3 0.00225517 0.00000206 0.00000000 0.00000090 0.00000030 0.00000030 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 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 2.82096 2.66607 2.37524 2.80876 2.80973 2.79039 2.61798 2.69000 1.93053 2.93920 2.91631 2.08384 2.91906 2.08532 2.08173 2.08330 2.11898 2.11979 2.08671 2.90896 2.12339 2.09169 2.08653 2.08802 2.08850 2.70391 2.68160 2.67114 2.87267 2.66549 2.06334 2.67108 2.07245 2.09546 2.08309 2.09556 2.66873 2.07050 2.06950 2.01341 1.83398 2.00961 1.99808 2.23732 1.99373 2.05214 1.94061 1.88470 1.86701 1.84280 1.95953 1.96913 1.81452 1.88875 1.96270 1.91887 1.98057 1.89569 1.82992 1.95417 1.94564 1.94217 1.90433 1.88746 1.79702 1.95314 1.93198 1.92694 1.97199 1.88342 1.96404 1.94004 1.87733 1.90817 1.90700 1.86413 1.92366 1.94682 1.92790 1.88849 1.89618 1.87927 2.17081 1.87463 2.23774 2.04712 2.13126 2.10481 2.06283 2.11504 2.10531 2.08891 2.08207 2.11220 2.12362 2.07016 2.08941 1.95837 1.93029 1.95811 1.86688 1.87868 1.86664 2.10489 2.08011 2.09818 2.08131 2.09738 2.10450 1.47862 -2.79061 -0.66656 0.04477 -3.10120 -0.62720 -2.73520 1.43091 -2.84218 1.33301 -0.78407 0.74926 -1.32012 2.86143 2.97128 0.90191 -1.19973 -1.13453 1.01243 3.04739 3.01987 -1.11636 0.91861 -3.12933 0.00766 0.01176 -3.13444 -3.13538 0.00597 0.00673 -3.13510 2.23087 0.19122 -1.90276 0.19115 -1.84850 2.34070 -1.96128 2.28225 0.18827 -1.82283 0.29309 2.37436 0.25440 2.37032 -1.83159 2.40074 -1.76653 0.31475 -0.56687 1.52073 -2.65152 1.45166 -2.74392 -0.63299 -2.70468 -0.61708 1.49385 -0.97641 1.12179 -3.07197 -3.14111 -1.04291 1.04652 1.10767 -3.07731 -0.98789 3.14086 -0.00036 -0.00050 3.14147 -3.14062 0.00027 0.00072 -3.14157 -0.00001 -3.14157 3.14120 -0.00036 1.05938 -3.14082 -1.05830 -2.08182 0.00116 2.08368 -0.00043 3.14136 -3.14131 0.00048 0.00030 -3.14143 -3.14133 0.00013 -0.00007 -3.14153 3.14132 -0.00014 -0.00005 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00007 -0.00010 0.00001 0.00003 -0.00004 -0.00004 0.00008 0.00001 -0.00001 -0.00007 0.00012 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00014 0.00012 0.00003 0.00004 -0.00006 -0.00004 0.00010 -0.00002 0.00005 0.00002 0.00004 -0.00004 -0.00005 -0.00002 0.00001 0.00004 -0.00008 -0.00002 0.00006 0.00000 -0.00005 0.00006 -0.00007 0.00005 0.00002 -0.00004 0.00009 -0.00003 0.00003 -0.00006 0.00001 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0.00018 -0.00140 -0.00145 -0.00133 -0.00159 -0.00163 -0.00152 0.00001 0.00003 0.00005 0.00007 -0.00011 -0.00002 -0.00008 0.00001 0.00009 0.00000 0.00007 -0.00002 -0.00010 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00012 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00008 -0.00007 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00088 0.00088 0.00094 -0.00024 -0.00024 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00005 0.00003 0.00004 0.00008 0.00010 0.00008 0.00007 0.00008 0.00006 0.00005 0.00018 0.00018 -0.00015 -0.00015 -0.00041 -0.00044 -0.00007 -0.00010 0.00012 0.00003 0.00004 0.00002 -0.00006 -0.00005 0.00007 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00009 -0.00003 -0.00007 -0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00011 0.00012 0.00012 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 0.00002 -0.00004 0.00005 -0.00002 0.00003 0.00010 0.00001 0.00007 -0.00011 -0.00001 -0.00005 0.00005 -0.00010 -0.00010 -0.00015 -0.00017 -0.00017 -0.00022 0.00000 -0.00001 -0.00007 -0.00007 0.00012 0.00005 0.00002 -0.00006 -0.00006 0.00001 -0.00006 0.00002 -0.00018 -0.00010 0.00003 0.00004 -0.00006 -0.00002 0.00006 0.00000 -0.00001 0.00001 0.00012 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00006 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00022 0.00013 0.00006 0.00003 -0.00004 -0.00003 0.00007 -0.00006 0.00017 0.00002 -0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00004 0.00000 -0.00009 0.00007 0.00002 -0.00002 0.00004 -0.00009 0.00003 0.00001 -0.00005 0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00003 0.00012 -0.00002 -0.00012 -0.00010 -0.00001 0.00013 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00253 0.00259 0.00263 0.00013 0.00009 0.00046 0.00056 0.00053 0.00028 0.00038 0.00035 -0.00006 -0.00010 -0.00012 0.00014 0.00010 0.00008 0.00023 0.00024 0.00021 -0.00002 -0.00001 -0.00004 0.00034 0.00029 0.00003 -0.00001 -0.00063 -0.00052 -0.00032 -0.00021 0.00080 0.00081 0.00071 0.00063 0.00064 0.00054 0.00074 0.00075 0.00065 -0.00071 -0.00076 -0.00078 -0.00070 -0.00075 -0.00077 -0.00081 -0.00086 -0.00088 -0.00035 -0.00028 -0.00029 -0.00037 -0.00030 -0.00031 -0.00034 -0.00028 -0.00028 -0.00015 -0.00016 -0.00016 -0.00017 -0.00018 -0.00018 -0.00013 -0.00013 -0.00014 0.00021 -0.00003 0.00011 -0.00013 -0.00019 -0.00016 -0.00008 -0.00005 -0.00008 -0.00001 0.00017 0.00024 -0.00150 -0.00155 -0.00148 -0.00176 -0.00181 -0.00174 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00006 -0.00005 0.00002 0.00001 0.00001 0.00000 2.82078 2.66597 2.37527 2.80880 2.80967 2.79037 2.61804 2.69000 1.93052 2.93921 2.91643 2.08385 2.91907 2.08533 2.08175 2.08331 2.11897 2.11979 2.08673 2.90896 2.12341 2.09171 2.08653 2.08802 2.08850 2.70396 2.68162 2.67115 2.87270 2.66549 2.06334 2.67107 2.07246 2.09547 2.08309 2.09556 2.66874 2.07050 2.06950 2.01363 1.83411 2.00967 1.99810 2.23729 1.99369 2.05221 1.94055 1.88487 1.86703 1.84280 1.95947 1.96907 1.81451 1.88874 1.96274 1.91887 1.98048 1.89576 1.82995 1.95416 1.94567 1.94208 1.90435 1.88747 1.79698 1.95320 1.93196 1.92697 1.97197 1.88341 1.96409 1.94004 1.87733 1.90815 1.90699 1.86410 1.92368 1.94683 1.92788 1.88848 1.89619 1.87927 2.17085 1.87465 2.23767 2.04712 2.13127 2.10479 2.06283 2.11506 2.10530 2.08892 2.08203 2.11224 2.12363 2.07011 2.08945 1.95849 1.93027 1.95799 1.86678 1.87867 1.86677 2.10491 2.08010 2.09818 2.08130 2.09739 2.10450 1.48115 -2.78802 -0.66393 0.04491 -3.10111 -0.62674 -2.73464 1.43144 -2.84190 1.33339 -0.78372 0.74920 -1.32022 2.86131 2.97142 0.90201 -1.19965 -1.13430 1.01267 3.04761 3.01985 -1.11637 0.91857 -3.12899 0.00795 0.01179 -3.13445 -3.13601 0.00545 0.00641 -3.13532 2.23167 0.19203 -1.90205 0.19178 -1.84786 2.34124 -1.96054 2.28300 0.18892 -1.82354 0.29232 2.37358 0.25371 2.36957 -1.83236 2.39993 -1.76739 0.31387 -0.56722 1.52045 -2.65181 1.45130 -2.74422 -0.63329 -2.70502 -0.61736 1.49357 -0.97657 1.12163 -3.07213 -3.14129 -1.04308 1.04633 1.10754 -3.07744 -0.98802 3.14107 -0.00039 -0.00039 3.14134 -3.14081 0.00011 0.00064 3.14156 -0.00009 -3.14158 3.14137 -0.00012 1.05788 3.14081 -1.05978 -2.08358 -0.00064 2.08194 -0.00042 3.14138 -3.14133 0.00047 0.00030 -3.14141 -3.14139 0.00008 -0.00005 -3.14152 3.14133 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.009856 0.002255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.360193e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 5 11 11 7 8 9 11 12 31 6 7 19 8 20 21 22 23 24 25 10 26 27 28 29 30 13 14 15 16 17 32 18 33 34 35 36 18 37 38 1.4928 1.4108 1.2569 1.4863 1.4868 1.4766 1.3854 1.4235 1.0216 1.5554 1.5432 1.1027 1.5447 1.1035 1.1016 1.1024 1.1213 1.1217 1.1042 1.5394 1.1236 1.1069 1.1041 1.1049 1.1052 1.4308 1.419 1.4135 1.5202 1.4105 1.0919 1.4135 1.0967 1.1089 1.1023 1.1089 1.4122 1.0957 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 7 8 11 11 12 1 1 1 6 6 7 5 5 5 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 3 3 3 10 10 26 9 9 9 28 28 29 1 1 2 4 4 13 12 12 15 12 12 17 13 13 18 13 13 13 34 34 35 14 14 18 15 15 17 1 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 8 9 9 12 31 31 6 7 19 7 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 2 4 4 13 14 14 15 16 16 17 32 32 18 33 33 34 35 36 35 36 36 18 37 37 17 38 38 115.36 105.0795 115.1421 114.4814 128.1891 114.2321 117.5788 111.1887 107.9855 106.9718 105.5847 112.273 112.8228 103.9645 108.2175 112.4544 109.9431 113.4782 108.6152 104.8469 111.9659 111.4767 111.278 109.1098 108.1435 102.9619 111.9065 110.6943 110.4053 112.9868 107.9119 112.5313 111.1559 107.563 109.3301 109.2631 106.8065 110.2179 111.5448 110.4605 108.2023 108.6431 107.674 124.3781 107.4082 128.2131 117.2912 122.112 120.5968 118.1914 121.183 120.6256 119.6859 119.2938 121.0203 121.6742 118.6112 119.7145 112.2063 110.5973 112.1913 106.9642 107.6406 106.9508 120.6016 119.1814 120.217 119.2501 120.171 120.5789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 12 12 31 31 11 11 31 31 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 4 4 14 14 4 4 13 13 12 12 16 16 12 12 12 15 15 15 12 12 32 32 13 13 33 33 14 14 37 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 5 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 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 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 19 2 4 5 22 23 5 22 23 6 24 25 6 24 25 10 26 27 10 26 27 1 2 1 2 13 14 13 14 8 20 21 8 20 21 8 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 28 29 30 28 29 30 28 29 30 15 16 15 16 17 32 17 32 18 33 18 33 34 35 36 34 35 36 18 37 18 37 17 38 17 38 15 38 15 84.7188 -159.8902 -38.1911 2.5653 -177.6858 -35.936 -156.7152 81.9851 -162.8451 76.3756 -44.924 42.9292 -75.6372 163.9478 170.2421 51.6757 -68.7393 -65.0037 58.0077 174.6027 173.026 -63.9625 52.6325 -179.2972 0.4389 0.6738 -179.5901 -179.6443 0.342 0.3856 -179.6281 127.8196 10.9562 -109.0201 10.9522 -105.9112 134.1125 -112.3733 130.7633 10.7869 -104.4404 16.7925 136.041 14.5762 135.8091 -104.9423 137.5522 -101.2148 18.0337 -32.4792 87.1315 -151.9209 83.1743 -157.2151 -36.2675 -154.9668 -35.3561 85.5915 -55.9443 64.2738 -176.011 -179.9724 -59.7543 59.961 63.465 -176.317 -56.6017 179.9579 -0.0204 -0.0286 179.9931 -179.9444 0.0154 0.0414 180.0013 -0.0006 -179.9989 179.9777 -0.0205 60.698 180.0444 -60.6361 -119.2797 0.0667 119.3861 -0.0248 179.9867 -179.984 0.0275 0.0169 -179.9908 -179.9848 0.0074 -0.0041 -179.9963 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.6282 2.0214 2.1517 9.0446 -2.8924 -6.1522 6.6282 2.0214 2.1517 37.5795 -1.5290 0.5431 31.4771 -10.4178 10.1885 -3.5441 -5.2988 -4.8159 9.6207 -7798.7555 -1128.1453 -376.2666 -12.0266 51.3983 36.9705 18.4777 -30.0396 2.1520 -1489.5059 -1501.2919 -251.2326 44.1897 -0.9564 13.7406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,16,9,18,17,15,14,6,8,7,13,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1/rA:38OO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s3s6;s3;s9;s1s2s4;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360695 0.000000 3.284187 5.115402 0.000000 2.253707 2.377697 5.469549 0.000000 1.492788 2.777952 2.401311 3.633889 0.000000 2.515146 3.359593 2.372161 4.368088 1.555359 0.000000 2.456158 4.237162 1.486332 4.683298 1.543247 2.467894 0.000000 3.582272 4.827853 1.486847 5.660777 2.442300 1.544702 2.360037 0.000000 4.658992 6.523802 1.476612 6.841540 3.757442 3.746809 2.500900 2.492130 0.000000 5.087912 7.213887 2.508384 7.112397 4.528810 4.868439 3.081279 3.856004 1.539355 0.000000 1.410825 1.256925 4.587679 1.385376 2.454163 3.234117 3.730620 4.600838 6.000117 6.493402 0.000000 3.646788 3.045820 6.873025 1.423488 4.948713 5.588952 6.076309 6.968355 8.259241 8.526998 2.526674 0.000000 4.643840 4.450181 7.748705 2.437505 6.065838 6.707228 7.022279 7.992968 9.071718 9.156813 3.767248 1.430845 0.000000 4.396332 2.954754 7.600432 2.487477 5.446127 5.990068 6.751808 7.477777 9.026702 9.457761 3.036450 1.419040 2.475468 0.000000 5.972722 5.424499 9.121014 3.724792 7.347869 7.941323 8.376102 9.288907 10.463897 10.568757 4.959259 2.440543 1.413505 2.820998 0.000000 4.683186 5.215391 7.461657 2.870849 6.174631 6.848164 6.850108 7.932693 8.662021 8.535005 4.237065 2.571111 1.520154 3.873671 2.549141 0.000000 5.789117 4.309516 8.998815 3.764540 6.855925 7.357498 8.156106 8.857899 10.426439 10.827496 4.443914 2.446586 2.845890 1.410519 2.437836 4.366012 0.000000 6.466427 5.385813 9.689082 4.255125 7.701361 8.238296 8.886955 9.686073 11.087429 11.339591 5.247473 2.832260 2.468627 2.451948 1.413476 3.858876 1.412230 0.000000 2.098911 2.429521 3.283793 3.863526 1.102722 2.221548 2.217608 3.155486 4.495198 5.289705 2.544670 5.024544 6.267056 5.277682 7.453408 6.584661 6.659199 7.637088 0.000000 2.474751 3.439953 2.810956 3.974466 2.170255 1.103504 3.085734 2.183266 4.217015 5.191880 3.097104 5.147282 6.145335 5.663472 7.373085 6.216755 6.985473 7.751136 2.985181 0.000000 3.197814 3.245863 3.338010 4.759431 2.222954 1.101605 3.326956 2.226099 4.600028 5.830681 3.522725 5.814939 7.049469 5.956765 8.174946 7.402700 7.271247 8.287141 2.401726 1.790903 0.000000 2.461488 4.530873 2.156476 4.469694 2.198131 3.328976 1.102436 3.320622 2.927331 2.937014 3.786889 5.862796 6.643688 6.704137 8.022184 6.299657 8.073627 8.663714 2.848917 3.706902 4.249735 0.000000 3.305648 4.695023 2.164933 5.468341 2.184492 3.099400 1.121317 2.819111 2.696701 3.317243 4.410577 6.806948 7.824930 7.350317 9.140176 7.740041 8.745249 9.560974 2.360984 3.938531 3.713412 1.800723 0.000000 4.296433 5.236729 2.171072 6.408016 2.926805 2.202884 2.766813 1.121743 2.736994 4.215782 5.220368 7.685604 8.801617 8.060181 10.069188 8.837587 9.439371 10.367799 3.304192 3.088470 2.456145 3.833581 2.774337 0.000000 4.331254 5.569525 2.142533 6.252540 3.398189 2.222090 3.331769 1.104239 2.839233 4.197152 5.305608 7.519224 8.467969 8.059100 9.747554 8.344197 9.401369 10.178421 4.173067 2.437711 2.779874 4.174139 3.860632 1.799880 0.000000 5.157846 6.782735 2.154204 7.401199 4.033903 4.093923 2.780802 2.815272 1.123648 2.185701 6.425103 8.804423 9.717372 9.454985 11.089918 9.416720 10.865066 11.621641 4.532040 4.789460 4.762894 3.354248 2.505710 2.595473 3.312746 0.000000 5.344645 7.159136 2.095695 7.465621 4.466036 4.091180 3.422730 2.664678 1.106873 2.172330 6.650576 8.864355 9.649526 9.633041 11.033029 9.210859 11.019592 11.667125 5.264265 4.423247 4.890383 3.898446 3.700905 2.939982 2.561797 1.790805 0.000000 4.974558 7.237326 2.744993 6.814347 4.698608 4.975266 3.418349 4.110173 2.182550 1.104143 6.377395 8.201506 8.695014 9.241217 10.105958 7.942354 10.573539 10.972169 5.598499 5.061905 6.021202 3.098898 3.951744 4.714890 4.299020 3.106805 2.534617 0.000000 4.832992 6.925280 2.829199 6.803150 4.346511 5.027400 2.829116 4.246790 2.199934 1.104932 6.202410 8.196173 8.827051 9.116291 10.225102 8.232438 10.473093 10.983046 4.971699 5.435298 5.967224 2.436101 2.907417 4.539531 4.814979 2.539967 3.103027 1.789469 0.000000 6.187047 8.280810 3.457994 8.214969 5.563960 5.826870 4.095364 4.665223 2.186425 1.105188 7.589809 9.627933 10.236847 10.559937 11.649135 9.570487 11.930345 12.436896 6.272486 6.180808 6.740045 3.987090 4.158959 4.878879 4.892817 2.525136 2.494166 1.794647 1.784322 0.000000 2.265071 3.217275 5.214960 1.021591 3.756179 4.522810 4.521711 5.627443 6.503406 6.595121 2.030931 2.101543 2.578639 3.386436 3.984813 2.418923 4.547209 4.794552 4.205869 4.046876 5.119100 4.123977 5.407099 6.471729 6.164453 7.168924 7.114289 6.181630 6.301452 7.683550 0.000000 4.140814 2.221441 7.210085 2.721798 4.937003 5.430236 6.337417 6.946054 8.640433 9.210326 2.730884 2.173033 3.458343 1.091872 3.912791 4.742500 2.183829 3.446079 4.613648 5.251649 5.244282 6.442971 6.832771 7.413017 7.575182 8.967374 9.252009 9.105858 8.877597 10.300967 3.732353 0.000000 6.805335 6.462312 9.866847 4.599094 8.230028 8.827019 9.164643 10.117747 11.164944 11.163268 5.904218 3.432484 2.164574 3.917689 1.096692 2.734968 3.432199 2.176557 8.402781 8.204343 9.127001 8.728072 9.964719 10.946571 10.534806 11.845558 11.715265 10.625673 10.824094 12.221853 4.677652 5.009472 0.000000 4.393082 5.188677 6.899669 2.879654 5.847185 6.325587 6.491085 7.335440 8.093696 8.012360 4.133746 2.916374 2.194223 4.254897 3.290418 1.108867 4.896226 4.519883 6.412100 5.575990 6.938490 5.999961 7.472311 8.310519 7.628727 8.925647 8.537633 7.344414 7.843040 9.038781 2.264646 5.009465 3.505074 0.000000 5.772582 6.277111 8.463454 3.957717 7.264337 7.916623 7.887942 8.971141 9.618309 9.403549 5.331852 3.479303 2.169099 4.644441 2.634491 1.102321 4.859643 4.046734 7.682932 7.245293 8.477899 7.286250 8.783361 9.899296 9.339121 10.406906 10.142175 8.748701 9.104007 10.407911 3.512462 5.606468 2.354276 1.777073 0.000000 4.387132 5.195346 7.084829 2.878939 5.860341 6.739743 6.354835 7.723963 8.197091 7.937138 4.135858 2.915763 2.194079 4.254338 3.290912 1.108924 4.896238 4.520360 6.251520 6.237494 7.374870 5.677546 7.183978 8.587711 8.229956 8.912736 8.837039 7.387612 7.528599 8.950591 2.259293 5.008759 3.505870 1.790133 1.776964 0.000000 6.508909 4.728227 9.656639 4.650113 7.427312 7.866262 8.795860 9.395758 11.093955 11.588398 5.113879 3.435512 3.941532 2.167274 3.434808 5.461665 1.095659 2.179983 7.108071 7.568360 7.636396 8.804235 9.303655 9.888045 9.950470 11.459814 11.684353 11.399553 11.230466 12.687639 5.510168 2.507510 4.342939 5.971641 5.935520 5.971636 0.000000 7.559571 6.400357 10.780474 5.350119 8.780311 9.292878 9.977477 10.753682 12.181567 12.428945 6.326769 3.927379 3.456046 3.445915 2.180176 4.728791 2.183408 1.095132 8.685930 8.796647 9.300172 9.751486 10.637738 11.425697 11.230066 12.713244 12.754358 12.050131 12.065765 13.524999 5.870030 4.355384 2.507484 5.413599 4.720766 5.414327 2.520773 0.000000 1.0686275 0.1516971 0.1380137 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9327 LenP2D= 29571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.971281808122 -803.972547966520 -0.001266158398 -804.246870829693 -0.274322863173 -804.197531183694 0.049339645999 -804.354964534524 -0.157433350830 -804.378243202516 -0.023278667992 -804.378863478959 -0.000620276443 -804.378974178982 -0.000110700023 -804.378983352751 -0.000009173770 -804.379127172675 -0.000143819924 -804.379127007667 0.000000165008 -804.379127600822 -0.000000593155 -804.379127660189 -0.000000059367 -804.379127689048 -0.000000028859 -804.379127690778 -0.000000001730 -804.379127690956 -0.000000000178 -804.379127690964 -0.000000000008 -804.379127691 17 8.017080868034e+02 -4.481819542023e+03 1.572339516651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38516047e-01 6.70993905e-01 -2.20727948e-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 8 8 7 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 0.010987314 0.037907671 -0.014788563 0.009866465 -0.046491695 0.010407492 -0.008506764 0.008375340 0.004458974 -0.004549062 0.017690902 0.001438913 -0.013097079 -0.017561886 -0.002302923 -0.004952405 -0.017464185 0.013401852 0.011260906 0.006778564 0.003780650 0.006747924 0.001707239 0.006199348 0.001055684 0.016931510 0.005441678 -0.007233152 0.005999831 -0.003074369 0.009530298 0.022811921 -0.007904711 -0.025249808 -0.016902657 -0.004818236 0.009795208 0.025219283 0.008465875 0.011431790 -0.022685652 -0.006690072 0.008349918 -0.002590639 -0.000380642 -0.003033101 0.004153034 0.002481440 0.003431014 -0.007504893 -0.000960478 0.015214031 -0.002071561 0.003040614 0.003931580 -0.005393914 -0.002651268 0.004610124 0.001613129 -0.002125714 0.004894304 -0.003901180 0.001835763 0.000767546 0.002954352 -0.003438965 -0.007895906 -0.008177956 -0.009122523 -0.011125678 -0.009821522 -0.002379802 -0.003636036 0.002627123 0.005207356 -0.008649934 -0.012187277 -0.005678742 -0.001019819 -0.000783011 0.007013082 0.004601326 0.002626505 0.002404858 0.001848071 -0.000630935 -0.006252583 -0.006747463 0.002953584 -0.000753375 -0.004351468 0.003758510 -0.003018070 -0.007225649 -0.000787464 0.000609544 0.000824656 0.006256598 0.001784499 -0.008082087 0.002479881 0.003151453 0.003320800 0.002141983 0.000551476 -0.005703590 0.006628853 -0.005472258 0.002028474 -0.005875485 -0.001120262 0.006561569 -0.000783903 0.001258687 0.046491695 0.009981020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.400380664559 -804.400446144728 -0.000065480170 -804.400601673478 -0.000155528750 -804.400601258244 0.000000415234 -804.400602184765 -0.000000926520 -804.400602280241 -0.000000095477 -804.400602332998 -0.000000052757 -804.400602335952 -0.000000002954 -804.400602336071 -0.000000000119 -804.400602336124 -0.000000000053 -804.400602336111 0.000000000013 -804.400602336 11 8.004043368254e+02 -4.419036761179e+03 1.541746988393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796945 -18.749970 -14.043917 -13.986880 -10.047579 -9.960187 -9.952068 -9.920901 -9.919702 -9.919120 -9.917688 -9.904294 -9.902518 -9.900294 -9.898150 -9.896793 -9.895204 -9.883090 -1.007218 -0.927125 -0.871874 -0.848431 -0.771662 -0.721220 -0.702650 -0.679765 -0.659592 -0.653386 -0.626404 -0.591435 -0.561397 -0.545536 -0.530446 -0.517052 -0.505992 -0.490932 -0.472327 -0.448022 -0.427305 -0.421086 -0.412039 -0.406401 -0.394367 -0.388027 -0.383816 -0.380867 -0.375055 -0.363840 -0.361867 -0.350822 -0.350095 -0.348827 -0.327919 -0.321495 -0.315453 -0.309452 -0.307705 -0.301710 -0.300584 -0.297493 -0.287344 -0.272049 -0.247245 -0.228146 -0.217758 -0.191200 -0.163381 -0.041501 -0.031337 0.008898 0.043508 0.060958 0.077748 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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 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 1 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13239 0.85931 0.94729 0.90420 0.96623 1.16619 1.28698 0.17968 0.39455 0.48812 1.13251 0.85919 0.97230 0.85729 1.28944 1.02743 1.06918 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0.81407 0.75358 0.53907 0.91271 0.92890 0.76801 0.07166 0.16667 0.25463 1.17419 0.81430 0.72047 0.74366 0.92866 0.88421 0.91966 0.27240 0.17393 0.21270 1.17441 0.81413 0.75433 0.53888 0.91603 0.93184 0.75674 -0.00270 0.10431 0.24506 1.17440 0.81418 0.75338 0.52056 0.93556 0.90478 0.77006 0.14698 -0.01479 0.24616 0.51414 0.23224 0.50965 0.25412 0.51281 0.25432 0.51334 0.23973 0.50996 0.31038 0.51157 0.30824 0.51645 0.25302 0.51051 0.31663 0.51675 0.26678 0.50867 0.26298 0.51312 0.26365 0.50973 0.27777 0.49073 0.15624 0.50715 0.19446 0.51699 0.25576 0.50737 0.26062 0.51038 0.24648 0.50748 0.26202 0.51590 0.25771 0.51599 0.25782 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 O O N 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 -0.324942 -0.273519 -0.065451 -0.471115 -0.007831 -0.455737 -0.419278 -0.384950 -0.318907 -0.697772 0.246576 0.311486 0.274050 -0.350775 -0.383700 -0.844180 -0.233033 -0.251265 0.253623 0.236227 0.232863 0.246929 0.179663 0.180187 0.230534 0.172853 0.216471 0.228348 0.223233 0.212500 0.353026 0.298390 0.227245 0.232015 0.243147 0.230505 0.226392 0.226192 0.00000 -6.30787603e-01 7.62893237e-01 3.65526657e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6033 1.9391 0.0929 2.5178 -92.8320 -105.0236 -110.1144 7.1437 1.9758 -0.7918 9.8247 -2.3669 -7.4577 7.1437 1.9758 -0.7918 29.7847 5.8166 -2.4083 30.7959 -6.4387 0.7971 -10.1846 -4.2647 0.5269 8.6604 -8310.5648 -1214.3791 -325.3871 -17.4604 38.2982 27.6633 24.1851 25.8414 17.8660 -1594.5224 -1626.8510 -264.8776 22.7481 18.1175 7.9430 0 -804.4006023 3.08E-9 1.341E-5 7.3044055,-1.759757,-5.5446485,5.3111347,1.4689912,-0.5886939 C01 [X(C14H20N2O2)] -0.6307876 0.7628932 0.0365527 @ -0.000021813 -0.000060332 0.000008661 0.000009317 -0.000028748 -0.000007017 0.000001008 -0.000017024 0.000007952 0.000018653 0.000015025 0.000010041 0.000060807 0.000053795 -0.000014015 -0.000007113 0.000009838 0.000015908 -0.000007508 0.000004464 -0.000007396 -0.000002452 -0.000000582 -0.000007104 0.000003014 0.000010371 0.000005299 -0.000004361 -0.000003590 -0.000001378 -0.000034102 0.000044731 -0.000011311 -0.000026614 -0.000018703 -0.000000112 0.000013287 0.000022431 0.000004416 0.000015098 -0.000011653 -0.000004999 0.000005624 -0.000006941 -0.000014533 -0.000000442 0.000005877 -0.000000954 -0.000003892 0.000005337 -0.000002497 0.000003946 0.000006773 -0.000000873 0.000001671 -0.000007641 0.000001775 0.000007266 -0.000007532 0.000000849 -0.000003461 -0.000007369 -0.000001382 0.000001194 -0.000000616 0.000000199 0.000000498 -0.000005247 -0.000000207 -0.000002269 -0.000006071 0.000001409 -0.000002117 0.000000599 0.000006357 -0.000003508 -0.000008884 -0.000000989 -0.000002493 -0.000003169 0.000006770 0.000000663 -0.000001069 0.000004432 -0.000001546 -0.000000280 0.000000686 -0.000002359 -0.000002232 0.000003897 -0.000004467 -0.000001869 -0.000001484 -0.000004910 0.000003660 -0.000000041 -0.000002437 0.000008111 0.000000823 -0.000006912 0.000005018 -0.000001219 -0.000000193 0.000000962 0.000008558 -0.000000364 0.000000321 -0.000003796 0.000001660 0.000000096 -0.000003858 0.000001627 0.000002143 -0.000002866 228.16199999999986 AuxInfo=1/0/N:10,16,9,18,17,15,14,6,8,7,13,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1/rA:38OO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s3s6;s3;s9;s1s2s4;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036507 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:10,16,9,18,17,15,14,6,8,7,13,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1/rA:38OO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s3s6;s3;s9;s1s2s4;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11532.inp" -scrdir="/scratch/" chk=000036507-Freq.chk nprocshared=8 mem=31GB #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 000036507 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 16 16 14 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 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 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 0 0 2 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 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| 0.000149 0.000026 0.085099 0.028073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.141768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.4848373559 220 512 220 67 67 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 38 38 38 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 0 228.16199999999986 AuxInfo=1/0/N:10,16,9,18,17,15,14,6,8,7,13,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1/rA:38OO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s3s6;s3;s9;s1s2s4;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360695 0.000000 3.284188 5.115402 0.000000 2.253708 2.377697 5.469550 0.000000 1.492788 2.777952 2.401311 3.633890 0.000000 2.515146 3.359593 2.372161 4.368088 1.555359 0.000000 2.456157 4.237162 1.486333 4.683298 1.543246 2.467893 0.000000 3.582271 4.827852 1.486846 5.660777 2.442299 1.544702 2.360036 0.000000 4.658992 6.523802 1.476612 6.841541 3.757441 3.746809 2.500900 2.492130 0.000000 5.087911 7.213887 2.508384 7.112398 4.528810 4.868439 3.081279 3.856004 1.539355 0.000000 1.410825 1.256925 4.587679 1.385377 2.454163 3.234117 3.730620 4.600837 6.000117 6.493402 0.000000 3.646789 3.045820 6.873025 1.423488 4.948714 5.588953 6.076309 6.968354 8.259242 8.526999 2.526675 0.000000 4.643840 4.450181 7.748705 2.437505 6.065838 6.707229 7.022280 7.992968 9.071718 9.156813 3.767249 1.430846 0.000000 4.396332 2.954754 7.600432 2.487477 5.446127 5.990068 6.751807 7.477777 9.026703 9.457761 3.036450 1.419040 2.475469 0.000000 5.972723 5.424499 9.121015 3.724792 7.347869 7.941323 8.376102 9.288907 10.463898 10.568757 4.959260 2.440543 1.413505 2.820998 0.000000 4.683186 5.215390 7.461657 2.870849 6.174630 6.848164 6.850107 7.932692 8.662021 8.535004 4.237065 2.571111 1.520154 3.873671 2.549141 0.000000 5.789117 4.309516 8.998815 3.764540 6.855925 7.357498 8.156106 8.857898 10.426439 10.827496 4.443914 2.446586 2.845890 1.410519 2.437835 4.366012 0.000000 6.466427 5.385813 9.689082 4.255125 7.701361 8.238296 8.886954 9.686073 11.087429 11.339591 5.247473 2.832260 2.468627 2.451948 1.413476 3.858876 1.412230 0.000000 2.098912 2.429522 3.283794 3.863527 1.102723 2.221548 2.217608 3.155486 4.495198 5.289705 2.544670 5.024545 6.267057 5.277682 7.453409 6.584661 6.659199 7.637088 0.000000 2.474751 3.439953 2.810956 3.974467 2.170255 1.103504 3.085733 2.183265 4.217015 5.191880 3.097105 5.147283 6.145336 5.663472 7.373086 6.216755 6.985473 7.751137 2.985182 0.000000 3.197814 3.245863 3.338010 4.759432 2.222954 1.101605 3.326955 2.226098 4.600028 5.830681 3.522725 5.814940 7.049470 5.956765 8.174946 7.402701 7.271247 8.287142 2.401725 1.790903 0.000000 2.461488 4.530874 2.156476 4.469694 2.198130 3.328976 1.102436 3.320621 2.927330 2.937013 3.786889 5.862796 6.643689 6.704137 8.022185 6.299657 8.073627 8.663714 2.848918 3.706902 4.249735 0.000000 3.305648 4.695023 2.164933 5.468341 2.184492 3.099400 1.121317 2.819111 2.696701 3.317243 4.410577 6.806948 7.824931 7.350317 9.140177 7.740041 8.745249 9.560974 2.360984 3.938531 3.713412 1.800723 0.000000 4.296433 5.236729 2.171073 6.408017 2.926805 2.202884 2.766814 1.121744 2.736995 4.215783 5.220369 7.685605 8.801618 8.060181 10.069189 8.837588 9.439371 10.367799 3.304192 3.088470 2.456145 3.833582 2.774338 0.000000 4.331254 5.569524 2.142533 6.252540 3.398189 2.222090 3.331769 1.104240 2.839235 4.197153 5.305608 7.519224 8.467969 8.059100 9.747554 8.344197 9.401369 10.178421 4.173067 2.437710 2.779874 4.174139 3.860632 1.799881 0.000000 5.157845 6.782735 2.154204 7.401199 4.033902 4.093923 2.780802 2.815272 1.123647 2.185701 6.425103 8.804422 9.717372 9.454984 11.089917 9.416719 10.865065 11.621641 4.532040 4.789460 4.762894 3.354248 2.505709 2.595473 3.312747 0.000000 5.344645 7.159136 2.095694 7.465621 4.466036 4.091180 3.422730 2.664677 1.106873 2.172330 6.650576 8.864356 9.649526 9.633041 11.033030 9.210859 11.019591 11.667125 5.264265 4.423246 4.890382 3.898445 3.700904 2.939982 2.561797 1.790805 0.000000 4.974557 7.237325 2.744993 6.814347 4.698607 4.975266 3.418349 4.110172 2.182550 1.104143 6.377394 8.201506 8.695014 9.241216 10.105958 7.942354 10.573538 10.972168 5.598498 5.061904 6.021202 3.098897 3.951743 4.714890 4.299020 3.106805 2.534618 0.000000 4.832992 6.925280 2.829200 6.803150 4.346510 5.027400 2.829116 4.246790 2.199935 1.104932 6.202409 8.196173 8.827051 9.116290 10.225102 8.232437 10.473092 10.983046 4.971699 5.435298 5.967224 2.436100 2.907416 4.539532 4.814980 2.539968 3.103028 1.789469 0.000000 6.187046 8.280810 3.457994 8.214969 5.563959 5.826870 4.095365 4.665223 2.186425 1.105187 7.589809 9.627933 10.236847 10.559937 11.649135 9.570486 11.930344 12.436895 6.272486 6.180808 6.740045 3.987089 4.158958 4.878880 4.892818 2.525137 2.494166 1.794647 1.784322 0.000000 2.265071 3.217274 5.214960 1.021591 3.756179 4.522810 4.521710 5.627442 6.503406 6.595121 2.030931 2.101543 2.578639 3.386436 3.984813 2.418923 4.547208 4.794552 4.205869 4.046877 5.119100 4.123977 5.407099 6.471729 6.164453 7.168923 7.114290 6.181630 6.301452 7.683550 0.000000 4.140814 2.221440 7.210085 2.721798 4.937003 5.430235 6.337416 6.946053 8.640433 9.210326 2.730884 2.173033 3.458342 1.091871 3.912791 4.742500 2.183829 3.446079 4.613648 5.251649 5.244282 6.442971 6.832771 7.413017 7.575181 8.967373 9.252009 9.105857 8.877596 10.300967 3.732352 0.000000 6.805335 6.462311 9.866847 4.599093 8.230028 8.827019 9.164642 10.117747 11.164944 11.163267 5.904218 3.432483 2.164573 3.917690 1.096692 2.734968 3.432199 2.176557 8.402781 8.204343 9.127002 8.728072 9.964719 10.946572 10.534805 11.845557 11.715265 10.625672 10.824094 12.221853 4.677651 5.009472 0.000000 4.393082 5.188676 6.899668 2.879653 5.847184 6.325587 6.491084 7.335439 8.093696 8.012360 4.133746 2.916373 2.194223 4.254897 3.290418 1.108867 4.896226 4.519883 6.412100 5.575990 6.938489 5.999960 7.472311 8.310519 7.628726 8.925646 8.537633 7.344413 7.843040 9.038780 2.264645 5.009464 3.505074 0.000000 5.772583 6.277111 8.463455 3.957716 7.264337 7.916623 7.887942 8.971141 9.618309 9.403550 5.331853 3.479303 2.169099 4.644442 2.634491 1.102322 4.859643 4.046733 7.682933 7.245294 8.477900 7.286251 8.783361 9.899297 9.339121 10.406906 10.142175 8.748701 9.104007 10.407911 3.512462 5.606467 2.354276 1.777074 0.000000 4.387132 5.195346 7.084829 2.878939 5.860342 6.739743 6.354835 7.723963 8.197092 7.937138 4.135858 2.915764 2.194080 4.254338 3.290912 1.108924 4.896238 4.520360 6.251521 6.237495 7.374870 5.677546 7.183978 8.587711 8.229956 8.912736 8.837039 7.387612 7.528599 8.950591 2.259293 5.008759 3.505869 1.790133 1.776964 0.000000 6.508910 4.728227 9.656640 4.650113 7.427313 7.866263 8.795860 9.395758 11.093956 11.588398 5.113880 3.435512 3.941532 2.167275 3.434808 5.461665 1.095659 2.179983 7.108071 7.568361 7.636397 8.804236 9.303656 9.888046 9.950470 11.459814 11.684354 11.399553 11.230465 12.687639 5.510168 2.507511 4.342940 5.971641 5.935520 5.971636 0.000000 7.559572 6.400357 10.780475 5.350119 8.780312 9.292879 9.977478 10.753682 12.181568 12.428945 6.326770 3.927379 3.456046 3.445916 2.180176 4.728792 2.183408 1.095132 8.685931 8.796648 9.300173 9.751486 10.637739 11.425698 11.230066 12.713244 12.754358 12.050131 12.065766 13.524999 5.870030 4.355384 2.507484 5.413600 4.720767 5.414327 2.520773 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:10,16,9,18,17,15,14,6,8,7,13,5,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1/rA:38OO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s5;s3s6;s3;s9;s1s2s4;s4;s12;s12;s13;s13;s14;s15s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0686276 0.1516970 0.1380137 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= 11026 NPrTT= 55716 LenC2= 9327 LenP2D= 29571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.015583264181 -803.970649536939 0.044933727242 -804.253028159116 -0.282378622177 -804.206185845010 0.046842314106 -804.353864022746 -0.147678177736 -804.399740691604 -0.045876668858 -804.400293261533 -0.000552569929 -804.400475946996 -0.000182685463 -804.400482242083 -0.000006295087 -804.400596213255 -0.000113971172 -804.400595682580 0.000000530675 -804.400596644244 -0.000000961663 -804.400596698782 -0.000000054538 -804.400596720567 -0.000000021785 -804.400596722617 -0.000000002050 -804.400596722708 -0.000000000092 -804.400596722721 -0.000000000013 -804.400596723 17 8.004043112877e+02 -4.419036670315e+03 1.541746924948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 4160749568 MDV= 3865082090 LenX= 3865082090 LenY= 3865033249 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908238. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.63D+02 1.31D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.17D+02 2.89D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.59D-01 6.88D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.49D-04 1.79D-03. 65 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.49D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.00D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.28D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.13D-15 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.248 -1.533 170.230 3.066 5.136 108.398 374.366 0.968 325.366 8.194 23.783 176.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.600S Fri May 5 01:04:19 2017 -18.79695 -18.74997 -14.04392 -13.98688 -10.04758 -9.96019 -9.95207 -9.92090 -9.91970 -9.91912 -9.91769 -9.90429 -9.90252 -9.90030 -9.89815 -9.89679 -9.89521 -9.88309 -1.00722 -0.92713 -0.87187 -0.84843 -0.77166 -0.72122 -0.70265 -0.67977 -0.65959 -0.65339 -0.62640 -0.59144 -0.56140 -0.54554 -0.53045 -0.51705 -0.50599 -0.49093 -0.47233 -0.44802 -0.42730 -0.42109 -0.41204 -0.40640 -0.39437 -0.38803 -0.38382 -0.38087 -0.37506 -0.36384 -0.36187 -0.35082 -0.35010 -0.34883 -0.32792 -0.32150 -0.31545 -0.30945 -0.30771 -0.30171 -0.30058 -0.29749 -0.28734 -0.27205 -0.24725 -0.22815 -0.21776 -0.19120 -0.16338 -0.04150 -0.03134 0.00890 0.04351 0.06096 0.07775 0.08872 0.09506 0.09755 0.10154 0.10719 0.11322 0.11872 0.12442 0.13713 0.14029 0.14194 0.14465 0.14974 0.15244 0.15618 0.15787 0.16406 0.16583 0.17190 0.17721 0.19077 0.19618 0.19989 0.20286 0.20527 0.21498 0.21848 0.22864 0.22929 0.23450 0.23726 0.24569 0.26299 0.26380 0.27953 0.28054 0.28422 0.29038 0.30230 0.30810 0.31095 0.31465 0.32261 0.33205 0.33505 0.34070 0.35242 0.35499 0.35802 0.36962 0.37212 0.37658 0.38290 0.39095 0.39540 0.40495 0.40991 0.41552 0.41768 0.42469 0.43551 0.44100 0.44237 0.45500 0.46090 0.48283 0.49661 0.50420 0.50684 0.51946 0.53846 0.54387 0.56972 0.58046 0.60764 0.61217 0.62469 0.63254 0.63725 0.66454 0.70688 0.71759 0.73254 0.73803 0.77835 0.80889 0.81710 0.83846 0.85235 0.87417 0.87975 0.88846 0.90713 0.92344 0.92876 0.93411 0.95081 0.97130 0.97499 0.99012 1.00377 1.02813 1.04116 1.05062 1.05697 1.06005 1.07584 1.08157 1.08797 1.10672 1.11397 1.13416 1.15888 1.16320 1.18784 1.20190 1.20904 1.21694 1.24896 1.29090 1.31371 1.34928 1.38136 1.43430 1.49265 1.50881 1.56264 1.70942 1.78935 22.30489 22.39234 22.47314 22.54623 22.55028 22.57896 22.58498 22.62155 22.62593 22.64524 22.66240 22.67418 22.69629 22.78700 31.49878 31.53621 41.53635 41.54636 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 O O N 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 -0.324964 -0.273494 -0.065491 -0.471108 -0.007737 -0.455812 -0.419308 -0.384874 -0.318842 -0.697781 0.246537 0.311463 0.274018 -0.350727 -0.383697 -0.844187 -0.233034 -0.251255 0.253610 0.236242 0.232874 0.246936 0.179650 0.180187 0.230516 0.172835 0.216458 0.228343 0.223228 0.212497 0.353025 0.298390 0.227244 0.232015 0.243152 0.230506 0.226396 0.226189 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 O O N N C C C C C C C C C C C C C C -0.324964 -0.273494 -0.065491 -0.118083 0.245873 0.013305 0.007277 0.025829 0.070451 -0.033713 0.246537 0.311463 0.274018 -0.052337 -0.156453 -0.138514 -0.006637 -0.025066 0.00000 -6.30679892e-01 7.61497963e-01 6.02463682e-02 2.50248258e+02 -1.53288848e+00 1.70230205e+02 3.06566808e+00 5.13551326e+00 1.08397632e+02 -6.7638 -4.2269 -0.0007 -0.0004 0.0002 3.9971 12.1700 30.4958 34.6516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6320 29.6187 34.6061 57.6293 77.0569 94.3562 106.6374 148.2267 178.4858 184.4387 195.0966 208.4918 232.4871 252.2527 286.2218 294.1324 319.0663 383.0569 402.1789 417.2492 442.0545 443.3847 526.0223 539.4992 567.4527 583.0821 645.1930 646.3497 698.7680 715.6743 727.0784 760.4956 765.7114 799.3119 807.4977 814.7854 857.9932 867.9861 878.5242 924.0591 950.5348 956.7879 966.9227 980.4656 990.1829 991.8531 1009.5405 1042.1163 1048.3729 1067.5695 1075.2283 1101.6181 1107.1162 1114.0418 1155.5598 1159.1073 1171.3700 1174.0270 1189.0757 1197.8966 1200.6841 1233.8782 1260.5558 1271.1472 1283.1772 1285.2581 1301.5180 1315.8365 1330.1300 1357.8266 1376.1412 1379.1343 1387.8833 1397.7654 1442.2005 1454.5001 1457.5828 1466.2322 1467.8974 1472.1579 1481.1591 1485.1494 1490.1360 1492.3333 1523.9481 1598.6807 1619.4011 1662.1124 2818.7223 2832.1667 2848.5417 2956.0848 2986.7453 3013.6313 3024.9374 3029.0878 3044.7053 3057.8744 3062.6759 3081.8222 3087.9961 3091.4529 3104.1575 3121.8949 3137.0965 3160.6140 3187.2623 3552.2396 4.0216 3.3835 3.8520 8.1250 3.0340 4.5074 2.8858 2.1508 3.1780 2.3070 1.0891 3.8693 2.7699 1.4965 3.6612 4.8758 2.3407 2.8374 3.6407 3.2421 3.1955 2.9755 4.5635 3.1497 3.0282 5.0344 3.1552 1.4821 5.5711 4.6449 2.9035 4.3745 1.3280 1.4238 2.2055 3.3336 2.3995 2.9681 1.3039 2.6552 1.3678 2.0937 2.1666 1.5779 2.5169 1.3048 3.1692 1.5227 2.1082 1.9542 2.3421 2.1408 1.9082 1.8991 2.0798 1.7712 2.1940 1.0985 1.5991 1.9035 1.5829 2.0077 1.2480 2.0850 1.2682 1.3371 1.5873 1.3544 1.2868 1.4593 1.4139 5.0021 1.2616 1.2942 2.1816 1.1768 1.6697 1.0769 1.0648 1.0645 1.0446 1.0735 1.3904 1.0824 2.1355 5.5650 5.8873 8.2517 1.0716 1.0717 1.0707 1.0398 1.0353 1.0872 1.0978 1.0658 1.0836 1.0880 1.0885 1.0989 1.0950 1.1004 1.1038 1.0871 1.0900 1.0981 1.0952 1.0753 0.0003 0.0017 0.0027 0.0159 0.0106 0.0236 0.0193 0.0278 0.0597 0.0462 0.0244 0.0991 0.0882 0.0561 0.1767 0.2485 0.1404 0.2453 0.3470 0.3326 0.3679 0.3446 0.7440 0.5401 0.5745 1.0085 0.7739 0.3648 1.6027 1.4017 0.9043 1.4906 0.4588 0.5360 0.8473 1.3039 1.0407 1.3175 0.5929 1.3358 0.7281 1.1293 1.1935 0.8937 1.4539 0.7563 1.9030 0.9743 1.3652 1.3122 1.5953 1.5307 1.3780 1.3887 1.6363 1.4021 1.7737 0.8921 1.3321 1.6093 1.3445 1.8010 1.1684 1.9850 1.2303 1.3014 1.5842 1.3816 1.3413 1.5852 1.5776 5.6055 1.4318 1.4898 2.6735 1.4668 2.0900 1.3640 1.3518 1.3592 1.3503 1.3951 1.8191 1.4203 2.9220 8.3800 9.0965 13.4312 5.0164 5.0650 5.1187 5.3533 5.4414 5.8175 5.9184 5.7614 5.9185 5.9940 6.0156 6.1491 6.1520 6.1962 6.2668 6.2427 6.3200 6.4627 6.5553 7.9943 0.2133 0.8763 0.7617 3.0612 0.2590 1.0380 2.2224 1.6099 0.2528 0.7959 1.1483 7.5885 3.2101 0.8605 4.8769 7.0706 3.9490 7.1628 1.0753 0.6872 4.6397 8.0634 3.1141 5.5530 1.5961 2.1317 2.9487 37.5205 40.0028 9.6589 0.2326 2.1336 97.9227 7.5983 9.3613 7.6160 7.3582 3.3927 2.9347 9.8302 3.4917 15.3301 10.3341 15.6610 88.9506 1.6805 203.1526 6.9944 12.4514 6.8350 22.4501 97.8658 7.9374 19.6940 341.7498 61.2482 93.9202 0.2920 5.1617 1.7796 59.2073 18.4410 10.1481 8.2361 5.1799 6.1222 41.7393 10.4719 30.4293 13.3568 5.9906 47.1135 23.0594 20.9173 26.7197 26.4671 168.0764 9.5967 10.5829 4.1110 14.1508 0.4991 41.7933 13.4625 455.5494 106.2570 17.0259 222.3988 68.1696 79.4472 210.7129 31.2518 27.6165 24.1931 21.7893 15.9664 50.4301 5.8521 16.4824 63.7567 18.4040 35.4073 25.3285 8.6744 19.5057 28.6351 7.8700 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