Gaussian 09 GINC-KIMIK2034 CBGUSER 000167525 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,21,20,18,17,16,14,19,13,12,7,5,10,8,6,15,4,11,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s2s4s8;s8;s3s6s10;s6;s7s12;s5;s1s7;s8;s10;s14;s15s18;s16;s17s20;s1;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16675.inp" -scrdir="/scratch/" chk=000167525.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167525 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 22 15 22 9 11 5 6 9 7 14 11 12 13 15 9 10 16 11 17 13 23 24 18 25 19 20 26 21 27 19 28 29 21 30 31 32 33 34 1.3678 1.4236 1.2238 1.225 1.4361 1.405 1.4943 1.4221 1.4213 1.4794 1.3951 1.3987 1.4056 1.4767 1.3916 1.4008 1.4705 1.4001 1.3892 1.0869 1.0879 1.3988 1.0848 1.3902 1.3954 1.0867 1.3947 1.0866 1.3845 1.0863 1.0863 1.393 1.0862 1.0862 1.0935 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 4 4 7 4 4 11 5 5 13 9 9 10 2 2 4 8 8 11 3 3 6 6 6 13 7 7 12 5 5 18 1 1 7 8 8 20 10 10 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 9 9 7 14 14 11 12 12 13 15 15 10 16 16 4 8 8 11 17 17 6 10 10 13 23 23 12 24 24 18 25 25 7 19 19 20 26 26 21 27 27 19 28 28 18 29 29 21 30 30 20 31 31 32 33 34 33 34 34 116.8308 120.1022 122.5104 117.3666 117.9636 126.0832 115.9468 121.6988 120.4658 117.832 120.3573 120.9081 118.7335 120.4257 119.8298 119.7311 122.1532 118.0693 119.7399 119.8749 120.1641 119.9596 120.829 120.1025 119.0624 120.0492 121.5331 118.4171 121.0082 121.7296 117.2482 122.5187 121.7357 115.7356 121.6496 117.1812 121.1688 120.0821 121.3192 118.5985 119.9326 121.3211 118.746 120.0306 119.8661 120.1026 119.4072 120.7557 119.8342 120.0611 119.9527 119.9861 120.0284 119.983 119.9885 108.2625 111.315 110.2764 108.5418 108.5214 109.849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 14 14 4 4 7 7 4 4 12 12 4 4 11 11 5 5 15 15 5 5 13 13 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 23 23 5 5 25 25 1 1 7 7 8 8 26 26 10 10 27 27 14 14 28 28 16 16 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 15 15 22 22 22 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 7 19 32 33 34 7 14 7 14 11 12 11 12 2 8 2 8 13 15 13 15 18 25 18 25 3 10 3 10 13 23 13 23 12 24 12 24 1 19 1 19 2 4 2 4 11 17 11 17 20 26 20 26 3 6 3 6 21 27 21 27 7 24 7 24 19 28 19 28 18 29 18 29 21 30 21 30 20 31 20 31 15 29 15 29 17 31 17 31 -89.9922 90.2311 174.4824 55.2594 -66.9289 -2.601 176.4395 175.694 -5.2656 -176.951 2.3667 4.668 -176.0142 -14.7381 167.5355 163.6009 -14.1255 1.0764 -179.2894 -178.0612 1.573 179.5175 -1.6788 -1.425 177.3787 -174.3097 6.5854 6.3552 -172.7496 -0.5357 179.7566 178.8079 -0.8998 0.7264 179.3295 -178.9158 -0.3126 179.511 -0.7211 -0.8489 178.919 -165.3779 12.4407 13.2893 -168.8922 -0.8872 178.6785 -179.5557 0.01 -178.8933 1.2597 -0.2168 179.9362 172.3032 -8.5853 -7.2634 171.8481 0.1842 -179.9896 179.7494 -0.4244 -1.0267 -179.6903 178.6899 0.0263 0.3839 -179.9135 -178.4867 1.2159 179.3817 -0.003 -0.3962 -179.7809 0.2298 -179.8617 -179.9191 -0.0106 -0.1717 179.8817 179.9977 0.0511 0.5639 179.9544 -179.138 0.2525 -0.035 179.9116 -179.9435 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10624 LenP2D= 34717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.30D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00455 0.01275 0.01527 0.01553 0.01691 0.01754 0.01786 0.01818 0.01903 0.01911 0.01953 0.02018 0.02077 0.02116 0.02117 0.02123 0.02142 0.02159 0.02163 0.02172 0.02174 0.02184 0.02207 0.02250 0.02376 0.02898 0.03979 0.04414 0.10150 0.10818 0.13948 0.15714 0.15994 0.15999 0.16000 0.16000 0.16007 0.16039 0.16111 0.16150 0.16418 0.17021 0.21999 0.22138 0.22506 0.22601 0.23415 0.24065 0.24534 0.24649 0.25010 0.25012 0.25091 0.25237 0.25304 0.25688 0.29870 0.33162 0.33519 0.34195 0.34341 0.34457 0.34809 0.34872 0.35106 0.35180 0.35199 0.35223 0.35228 0.35257 0.35263 0.35466 0.36007 0.37390 0.38644 0.40031 0.40769 0.41448 0.41883 0.42437 0.43031 0.45191 0.45353 0.45704 0.45990 0.46055 0.46346 0.46691 0.46961 0.47715 0.49809 0.53382 0.68277 0.90084 0.93455 RFO step: Lambda=-1.07562053D-07. 1 2 0.00074310 0.00000034 0.00000099 0.00000097 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 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 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 2.64721 2.76949 2.41170 2.40628 2.75545 2.68973 2.83333 2.74806 2.71684 2.83724 2.69418 2.69840 2.73140 2.84057 2.68480 2.67765 2.80925 2.67701 2.62858 2.06673 2.06514 2.63825 2.05765 2.64292 2.66365 2.06740 2.66207 2.06822 2.69412 2.07046 2.06617 2.68056 2.06981 2.06958 2.07783 2.09182 2.09181 2.05346 2.08025 2.13337 2.06957 2.06397 2.16082 2.05840 2.14574 2.11257 2.02488 2.10196 2.08877 2.09245 2.12933 2.07045 2.08340 2.15318 2.05998 2.07003 2.09196 2.09852 2.09270 2.10836 2.11508 2.05974 2.10528 2.05204 2.12586 2.10234 2.06747 2.11338 2.10327 2.07406 2.10586 2.00251 2.17075 2.10993 2.09933 2.06142 2.12243 2.09513 2.06330 2.12475 2.13136 2.08016 2.07167 2.07464 2.12046 2.08809 2.09766 2.09286 2.09267 2.09232 2.09632 2.09454 1.83432 1.93934 1.93950 1.91705 1.91664 1.91555 -3.13897 0.00200 -3.14154 1.06905 -1.06934 0.00167 -3.13945 -3.13964 0.00243 3.14094 -0.00115 -0.00093 3.14017 0.00079 -3.14071 -3.14053 0.00117 -0.00087 3.14133 3.14028 -0.00071 3.14139 0.00010 0.00027 -3.14102 3.14113 -0.00043 0.00000 -3.14155 -0.00025 -3.14116 3.14088 -0.00003 -0.00051 3.14157 3.14047 -0.00063 -3.14148 0.00071 0.00072 -3.14028 -3.14154 -0.00004 -0.00057 3.14093 -0.00134 3.14068 3.14088 -0.00029 -3.14057 0.00051 0.00042 3.14150 -3.13999 0.00156 0.00118 -3.14045 -0.00009 3.14109 -3.14126 -0.00008 0.00109 -3.14101 -3.14121 -0.00012 0.00020 -3.14079 3.14149 0.00049 -3.14118 0.00010 -0.00024 3.14104 -0.00017 3.14137 -3.14123 0.00031 0.00035 -3.14158 -3.14082 0.00044 -0.00022 -3.14150 3.14077 -0.00051 -0.00022 -3.14148 3.14143 0.00017 0.00003 -0.00007 -0.00007 -0.00002 0.00005 0.00003 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00008 -0.00005 -0.00002 0.00008 -0.00006 0.00002 0.00002 -0.00004 0.00004 0.00003 -0.00007 0.00003 -0.00002 -0.00001 0.00006 -0.00006 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00009 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00010 -0.00009 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00011 0.00000 0.00002 -0.00004 0.00000 -0.00008 0.00018 0.00037 0.00031 0.00029 0.00038 0.00009 0.00010 0.00022 0.00023 -0.00009 -0.00013 -0.00022 -0.00026 0.00049 0.00052 0.00062 0.00065 0.00002 0.00006 0.00001 0.00005 -0.00010 -0.00025 -0.00009 -0.00024 -0.00025 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0.00005 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00015 0.00031 0.00020 0.00036 -0.00002 0.00000 0.00003 0.00005 0.00005 -0.00018 -0.00008 -0.00003 0.00001 0.00003 0.00008 0.00002 0.00001 -0.00004 0.00002 -0.00003 -0.00012 0.00000 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00002 0.00008 -0.00006 -0.00006 0.00019 -0.00013 0.00004 0.00004 -0.00008 0.00011 0.00008 -0.00019 0.00008 -0.00004 -0.00004 0.00007 -0.00004 -0.00003 -0.00006 0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00006 0.00003 0.00003 0.00011 -0.00010 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00007 0.00010 -0.00002 -0.00006 0.00007 -0.00002 -0.00005 0.00007 0.00005 0.00010 0.00004 -0.00015 0.00010 -0.00014 -0.00061 -0.00061 0.00130 0.00139 0.00147 0.00015 0.00055 -0.00023 0.00018 -0.00053 -0.00038 -0.00017 -0.00002 0.00072 0.00076 0.00035 0.00039 0.00022 0.00043 -0.00016 0.00005 -0.00042 -0.00063 -0.00002 -0.00023 -0.00011 -0.00014 -0.00025 -0.00029 0.00024 0.00000 0.00039 0.00014 -0.00037 -0.00006 -0.00057 -0.00027 0.00003 0.00003 0.00024 0.00024 -0.00027 -0.00031 -0.00036 -0.00040 0.00000 -0.00001 0.00009 0.00008 0.00002 0.00008 -0.00007 -0.00001 0.00020 0.00023 0.00020 0.00023 -0.00005 -0.00005 -0.00006 -0.00005 0.00014 -0.00018 0.00039 0.00008 -0.00009 -0.00028 0.00013 -0.00007 -0.00013 -0.00042 -0.00013 -0.00042 0.00003 0.00000 -0.00004 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00016 0.00045 0.00036 0.00064 0.00000 0.00002 0.00003 0.00005 2.64726 2.76931 2.41162 2.40625 2.75546 2.68976 2.83340 2.74808 2.71684 2.83720 2.69421 2.69837 2.73127 2.84057 2.68476 2.67765 2.80923 2.67698 2.62856 2.06672 2.06513 2.63825 2.05764 2.64299 2.66363 2.06739 2.66208 2.06820 2.69406 2.07044 2.06617 2.68054 2.06980 2.06957 2.07780 2.09186 2.09184 2.05343 2.08023 2.13345 2.06951 2.06391 2.16101 2.05827 2.14578 2.11261 2.02480 2.10207 2.08885 2.09227 2.12941 2.07041 2.08336 2.15325 2.05993 2.07000 2.09190 2.09854 2.09275 2.10835 2.11506 2.05977 2.10528 2.05201 2.12589 2.10227 2.06750 2.11341 2.10338 2.07396 2.10585 2.00251 2.17073 2.10994 2.09938 2.06143 2.12238 2.09515 2.06330 2.12474 2.13133 2.08017 2.07169 2.07461 2.12038 2.08819 2.09764 2.09281 2.09274 2.09230 2.09627 2.09461 1.83438 1.93944 1.93955 1.91690 1.91673 1.91541 -3.13958 0.00139 -3.14024 1.07044 -1.06787 0.00182 -3.13889 -3.13987 0.00261 3.14041 -0.00153 -0.00110 3.14015 0.00151 -3.13995 -3.14018 0.00156 -0.00065 -3.14143 3.14011 -0.00067 3.14096 -0.00054 0.00025 -3.14125 3.14102 -0.00057 -0.00025 3.14135 -0.00001 -3.14117 3.14127 0.00011 -0.00088 3.14151 3.13990 -0.00090 -3.14145 0.00074 0.00095 -3.14004 3.14138 -0.00035 -0.00093 3.14053 -0.00134 3.14067 3.14097 -0.00021 -3.14055 0.00059 0.00035 3.14149 -3.13979 0.00179 0.00138 -3.14022 -0.00014 3.14104 -3.14132 -0.00013 0.00123 -3.14118 -3.14082 -0.00005 0.00011 -3.14107 -3.14157 0.00042 -3.14131 -0.00032 -0.00038 3.14061 -0.00014 3.14137 -3.14127 0.00024 0.00036 -3.14159 -3.14081 0.00043 -0.00006 -3.14106 3.14113 0.00013 -0.00022 -3.14146 3.14146 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.003590 0.000743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191891e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 22 15 22 9 11 5 6 9 7 14 11 12 13 15 9 10 16 11 17 13 23 24 18 25 19 20 26 21 27 19 28 29 21 30 31 32 33 34 1.4008 1.4656 1.2762 1.2733 1.4581 1.4233 1.4993 1.4542 1.4377 1.5014 1.4257 1.4279 1.4454 1.5032 1.4207 1.417 1.4866 1.4166 1.391 1.0937 1.0928 1.3961 1.0889 1.3986 1.4095 1.094 1.4087 1.0945 1.4257 1.0956 1.0934 1.4185 1.0953 1.0952 1.0995 1.1069 1.1069 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 5 5 6 4 4 7 4 4 11 5 5 13 9 9 10 2 2 4 8 8 11 3 3 6 6 6 13 7 7 12 5 5 18 1 1 7 8 8 20 10 10 21 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 9 9 7 14 14 11 12 12 13 15 15 10 16 16 4 8 8 11 17 17 6 10 10 13 23 23 12 24 24 18 25 25 7 19 19 20 26 26 21 27 27 19 28 28 18 29 29 21 30 30 20 31 31 32 33 34 33 34 34 117.6547 119.1895 122.233 118.5775 118.2567 123.8057 117.9376 122.9417 121.0413 116.017 120.4334 119.6778 119.8888 122.0017 118.628 119.3703 123.3681 118.028 118.6039 119.8606 120.2366 119.9028 120.8003 121.1851 118.0145 120.6238 117.5732 121.803 120.4551 118.4574 121.0875 120.5085 118.8349 120.6566 114.7351 124.3749 120.89 120.2828 118.1107 121.6064 120.0421 118.2185 121.7394 122.118 119.1841 118.6978 118.8681 121.4933 119.6385 120.1869 119.9121 119.901 119.8813 120.1102 120.0086 105.0989 111.116 111.1254 109.8387 109.8153 109.7529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 15 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 14 14 4 4 7 7 4 4 12 12 4 4 11 11 5 5 15 15 5 5 13 13 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 23 23 5 5 25 25 1 1 7 7 8 8 26 26 10 10 27 27 14 14 28 28 16 16 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 15 15 22 22 22 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 7 19 32 33 34 7 14 7 14 11 12 11 12 2 8 2 8 13 15 13 15 18 25 18 25 3 10 3 10 13 23 13 23 12 24 12 24 1 19 1 19 2 4 2 4 11 17 11 17 20 26 20 26 3 6 3 6 21 27 21 27 7 24 7 24 19 28 19 28 18 29 18 29 21 30 21 30 20 31 20 31 15 29 15 29 17 31 17 -179.8497 0.1149 -179.9967 61.2523 -61.2687 0.0957 -179.877 -179.8881 0.1393 179.9625 -0.0657 -0.0532 179.9186 0.045 -179.9492 -179.9388 0.0669 -0.0498 -180.0151 179.9245 -0.0408 179.9882 0.0055 0.0154 -179.9673 179.9732 -0.0244 0.0001 180.0024 -0.0145 -179.9754 179.9592 -0.0017 -0.0294 179.9987 179.9358 -0.036 -179.9933 0.0408 0.0412 -179.9247 180.003 -0.0025 -0.0326 179.962 -0.0766 179.9477 179.9592 -0.0165 -179.9415 0.0292 0.0239 179.9946 -179.9081 0.0896 0.0677 -179.9346 -0.0053 179.9712 -179.981 -0.0046 0.0626 -179.9664 -179.9782 -0.0071 0.0115 -179.954 -180.0062 0.0284 -179.9764 0.0057 -0.014 179.9682 -0.0096 179.9873 -179.9792 0.0177 0.0198 -179.9992 -179.9558 0.0252 -0.0125 -179.995 179.9531 -0.0293 -0.0124 -179.9934 179.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:22,21,20,18,17,16,14,19,13,12,7,5,10,8,6,15,4,11,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s2s4s8;s8;s3s6s10;s6;s7s12;s5;s1s7;s8;s10;s14;s15s18;s16;s17s20;s1;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609401 0.000000 6.952340 5.283568 0.000000 4.870927 2.382634 3.624136 0.000000 3.718875 2.936730 4.816249 1.436111 0.000000 5.042910 3.592047 2.355124 1.404993 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-0.06867 -0.11062 0.21643 1.17429 0.81369 0.75278 0.44502 0.91546 0.93528 0.78040 -0.18568 -0.09798 0.20385 1.17430 0.81364 0.75439 0.46612 0.92490 0.93768 0.77299 -0.06668 -0.27095 0.22235 1.17424 0.81368 0.75647 0.40824 0.93192 0.94113 0.79021 -0.11761 -0.12540 0.21796 1.17428 0.81365 0.75507 0.44773 0.92145 0.93877 0.78132 -0.08844 -0.23921 0.21208 1.17447 0.81354 0.78505 0.37048 0.94792 0.86524 0.71554 0.22955 0.12032 0.16401 1.17428 0.81365 0.75486 0.45275 0.93027 0.93170 0.78402 -0.03446 -0.28152 0.21847 1.17446 0.81353 0.78767 0.34877 0.95325 0.88350 0.69904 0.31179 0.09362 0.17663 1.17431 0.81391 0.75026 0.57082 0.92894 0.96762 0.74474 0.08230 0.19959 0.22088 1.17434 0.81389 0.75269 0.57376 0.95467 0.94237 0.73376 0.14837 0.09746 0.22849 1.17433 0.81395 0.75135 0.57250 0.94438 0.93692 0.74732 0.09675 0.13697 0.22035 1.17433 0.81379 0.76879 0.30129 0.87285 0.87944 0.82293 -0.05727 0.03143 0.19183 1.17435 0.81394 0.75538 0.54720 0.92179 0.96869 0.73753 0.03686 0.21605 0.21224 1.17435 0.81394 0.75582 0.54578 0.92173 0.97121 0.73530 0.04849 0.19991 0.21117 1.17437 0.81404 0.75597 0.51558 0.92930 0.95011 0.74789 -0.03753 0.12484 0.24185 1.17433 0.81397 0.75325 0.54354 0.95307 0.92821 0.76579 0.18544 0.04255 0.24078 1.17439 0.81407 0.75795 0.52391 0.94180 0.93739 0.74276 0.08085 0.02387 0.23278 1.17439 0.81407 0.75734 0.52606 0.95173 0.92731 0.74423 0.14451 -0.04125 0.23310 1.17430 0.81431 0.74831 0.67363 0.93599 0.95213 0.77367 0.17542 0.19638 0.09571 0.51383 0.19459 0.51648 0.21189 0.51357 0.19153 0.51449 0.19606 0.51438 0.19540 0.51916 0.24191 0.51642 0.22448 0.51941 0.23626 0.51947 0.23587 0.51686 0.24309 0.51879 0.25820 0.51877 0.25738 0.8391 -0.6660 -0.4830 1.1751 -93.8128 -126.8399 -129.3977 5.2667 -10.1434 -3.8161 22.8707 -10.1565 -12.7142 5.2667 -10.1434 -3.8161 -60.9424 -25.7508 0.8123 32.6450 -18.3425 -33.8537 -2.2412 5.1068 10.7083 -12.7811 -6388.3165 -1867.2477 -210.5376 40.9444 -242.2074 34.8671 -5.5146 30.7142 7.5451 -1400.0292 -1381.2793 -365.6645 -53.3016 -8.1317 -7.1289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,21,20,18,17,16,14,19,13,12,7,5,10,8,6,15,4,11,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s2s4s8;s8;s3s6s10;s6;s7s12;s5;s1s7;s8;s10;s14;s15s18;s16;s17s20;s1;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.697842 0.000000 6.918524 5.505243 0.000000 4.895472 2.445733 3.715624 0.000000 3.741817 2.983689 4.900411 1.458121 0.000000 5.027720 3.697226 2.415264 1.423346 2.485233 0.000000 2.397072 4.430193 5.060839 2.499712 1.454213 2.841004 0.000000 7.470537 2.385611 3.678393 2.581758 3.936811 2.900667 5.078677 0.000000 6.280742 1.276218 4.230730 1.499332 2.589633 2.513077 3.896002 1.503167 0.000000 7.555768 3.686564 2.406600 2.975976 4.433770 2.561415 5.261172 1.420736 2.557637 0.000000 6.462782 4.231895 1.273349 2.569878 3.888934 1.501402 4.339343 2.516264 2.957528 1.486590 0.000000 4.134071 4.918989 2.785101 2.480190 2.870103 1.425701 2.446899 4.324219 3.835652 3.835050 2.482878 0.000000 2.743318 5.208760 4.176006 2.868313 2.501475 2.447013 1.427930 5.217356 4.366371 5.005565 3.779324 1.390985 0.000000 4.241216 2.816197 6.225793 2.554557 1.437689 3.828237 2.478046 4.557911 3.058596 5.385273 5.121948 4.305912 3.792796 0.000000 1.400846 5.382632 6.467462 3.825302 2.507049 4.286335 1.445392 6.395916 5.095601 6.682527 5.783926 3.762218 2.486990 2.843465 0.000000 8.753060 2.784224 4.854660 3.868223 5.099174 4.317352 6.356658 1.416951 2.511619 2.449675 3.811390 5.741169 6.605779 5.442846 7.602189 0.000000 8.889776 4.845752 2.855530 4.392567 5.850257 3.862494 6.639173 2.460141 3.851246 1.416612 2.513258 4.995606 6.264239 6.778166 8.071137 2.829069 0.000000 3.750249 4.139150 7.358001 3.818039 2.460483 4.943941 2.828940 5.951941 4.454160 6.733013 6.338930 5.114297 4.256769 1.396101 2.431835 6.824674 8.137276 0.000000 2.476025 5.277049 7.485671 4.341176 2.884113 5.153729 2.474022 6.766524 5.326861 7.314293 6.641859 4.920347 3.769649 2.469424 1.398571 7.808288 8.729935 1.425668 0.000000 9.920223 4.193682 5.087829 5.032883 6.362111 5.189400 7.529758 2.451297 3.813806 2.824618 4.311207 6.567003 7.597193 6.816824 8.840303 1.409540 2.446968 8.206081 9.140459 0.000000 9.982814 5.048852 4.263234 5.246254 6.680218 5.008563 7.652923 2.837317 4.340098 2.447322 3.806231 6.255951 7.452665 7.394404 9.048162 2.451457 1.408709 8.787289 9.551117 1.418494 0.000000 1.465550 7.812770 8.382090 6.229629 4.958044 6.470993 3.745750 8.810989 7.543803 8.978314 7.919611 5.598473 4.208158 5.147435 2.452749 10.045735 10.328431 4.298966 2.874310 11.261348 11.390624 0.000000 4.789298 5.839340 2.382268 3.449428 3.963050 2.161530 3.450990 4.887931 4.674516 4.098985 2.618205 1.093666 2.175859 5.399372 4.660022 6.282358 5.029326 6.185922 5.901729 6.919566 6.387364 6.221761 0.000000 2.347314 6.283578 4.824726 3.961037 3.480705 3.444985 2.172649 6.279305 5.459194 5.970507 4.650437 2.167696 1.092825 4.649604 2.684897 7.677252 7.162619 4.864986 4.079608 8.630170 8.407275 3.724917 2.531631 0.000000 5.329962 2.047842 6.481506 2.786046 2.182326 4.195269 3.464504 4.176144 2.708872 5.235348 5.279191 4.958607 4.675929 1.088859 3.932280 4.818272 6.559217 2.164473 3.455083 6.224493 6.978459 6.212385 6.032442 5.610232 0.000000 8.915304 2.413492 5.802903 4.167004 5.179277 4.914727 6.551473 2.159962 2.676200 3.430228 4.674329 6.329606 7.019545 5.225949 7.668960 1.094018 3.922824 6.550344 7.676735 2.190893 3.453348 10.119952 6.997182 8.110385 4.427623 0.000000 9.146397 5.804264 2.512470 5.000041 6.430253 4.184838 7.025514 3.438638 4.716818 2.161204 2.694803 5.080413 6.434749 7.495769 8.470905 3.923135 1.094454 8.812216 9.266583 3.451219 2.191895 10.606949 4.875364 7.221578 7.394382 5.016641 0.000000 4.642754 4.529688 8.338698 4.704784 3.449011 5.925699 3.924565 6.597050 5.098412 7.518919 7.266225 6.187245 5.352356 2.154360 3.417458 7.303876 8.897597 1.095639 2.175565 8.709630 9.425180 4.945429 7.265542 5.940836 2.485634 6.876273 9.643218 0.000000 2.769736 6.261474 8.526715 5.434422 3.977064 6.223109 3.474826 7.844631 6.391454 8.407643 7.717071 5.898270 4.663508 3.447503 2.179247 8.855094 9.823222 2.183965 1.093369 10.201468 10.638282 2.569762 6.831680 4.790476 4.341560 8.673093 10.353029 2.492506 0.000000 10.896653 4.841228 6.161913 6.001380 7.269826 6.254961 8.500022 3.442703 4.684805 3.919916 5.406505 7.644684 8.641817 7.585946 9.769482 2.173994 3.438352 8.954297 9.975282 1.095299 2.181931 12.208255 8.014101 9.686921 6.887961 2.529151 4.359754 9.362642 11.014641 0.000000 10.996502 6.117983 4.930161 6.315990 7.757969 5.987424 8.691796 3.932487 5.435193 3.440871 4.686603 7.166955 8.415107 8.489474 10.100012 3.442431 2.175269 9.882120 10.634029 2.182989 1.095177 12.417908 7.188289 9.332413 8.066207 4.360711 2.533919 10.517863 11.722805 2.512233 0.000000 2.048498 8.704979 8.684740 6.941382 5.775651 6.989183 4.444845 9.512442 8.327769 9.541468 8.372449 5.945888 4.593857 6.125730 3.327370 10.801343 10.843784 5.363205 3.945106 11.960082 11.981098 1.099542 6.401095 3.873527 7.205338 10.954361 11.022669 6.041140 3.663795 12.942713 12.976134 0.000000 2.131206 7.911966 8.861130 6.509826 5.185391 6.869820 4.114502 9.061405 7.745886 9.317974 8.332377 6.098990 4.730804 5.196073 2.774216 10.243932 10.684403 4.225000 2.862878 11.493502 11.694587 1.106943 6.777091 4.352771 6.215448 10.251249 11.014294 4.738869 2.367438 12.408224 12.735723 1.805669 0.000000 2.131319 7.912113 8.865324 6.511970 5.186932 6.873094 4.116244 9.063558 7.747276 9.321251 8.336046 6.102718 4.733774 5.196820 2.774474 10.245688 10.688199 4.224687 2.861752 11.495961 11.697991 1.106940 6.781334 4.355797 6.216321 10.252185 11.018654 4.738238 2.364404 12.410432 12.739458 1.805407 1.810765 0.000000 0.7197981 0.1644119 0.1339581 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10521 LenP2D= 34200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -955.343369542111 -955.438545901761 -0.095176359650 -955.533698641130 -0.095152739369 -954.981080540146 0.552618100984 -955.606250036180 -0.625169496034 -955.649370934591 -0.043120898412 -955.649867420361 -0.000496485770 -955.649929948761 -0.000062528400 -955.649954509303 -0.000024560542 -955.649958155425 -0.000003646122 -955.649832753499 0.000125401926 -955.649832569296 0.000000184202 -955.649832942041 -0.000000372745 -955.649833081463 -0.000000139422 -955.649833113896 -0.000000032433 -955.649833115507 -0.000000001610 -955.649833115633 -0.000000000126 -955.649833115669 -0.000000000036 -955.649833115671 -0.000000000002 -955.649833116 19 9.525416162162e+02 -5.502624772820e+03 1.957178955286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30125811e-01 -2.62032146e-01 -1.90020896e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009124669 0.022746624 0.027896593 0.014072435 -0.070235391 -0.017996631 -0.010751031 0.068710165 -0.002696541 -0.009563100 -0.003692187 0.001961691 -0.002537198 -0.012601402 -0.000914781 -0.007672179 -0.012632039 -0.000358480 0.004991929 0.009185616 -0.000059338 0.001219133 -0.004596803 0.001950914 0.001191018 0.044164833 0.012370023 -0.002574318 0.008040627 0.002042839 0.006185790 -0.041908442 0.001474009 0.021882545 0.014921347 0.001727395 -0.012746176 0.027829234 -0.000407076 -0.004620464 -0.021469698 0.001032628 0.011491568 -0.029116286 -0.002827522 -0.003130093 -0.011796948 -0.000372711 -0.008411020 0.008704647 0.000930475 -0.022165973 -0.010067025 -0.000216332 0.017404072 0.009246602 0.000615871 -0.004341000 -0.011340261 -0.000253617 -0.009132386 0.009084888 0.001115939 0.009255435 0.007132422 -0.014066819 -0.006942046 0.002956769 -0.000542467 0.007128299 -0.001481316 0.001314009 -0.008008914 0.001356690 -0.002972415 0.006321510 -0.003663256 -0.001292149 0.004414109 0.006088399 -0.000545596 0.000039776 -0.005796346 0.000399980 0.006722640 0.002550845 0.000740492 -0.004350939 -0.004424724 0.000386115 -0.005714099 0.002320957 0.000712588 0.002982307 0.003430182 0.003531304 -0.005659622 0.002397695 -0.007658623 0.003893323 -0.006046418 -0.007021765 0.070235391 0.014691777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.681484543432 -955.681517527567 -0.000032984135 -955.681516187896 0.000001339671 -955.681455388173 0.000060799724 -955.681455483287 -0.000000095115 -955.681455548734 -0.000000065447 -955.681455662785 -0.000000114050 -955.681455687902 -0.000000025118 -955.681455688674 -0.000000000772 -955.681455688767 -0.000000000093 -955.681455688742 0.000000000025 -955.681455688779 -0.000000000037 -955.681455689 12 9.510116827834e+02 -5.442589750134e+03 1.928229723772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808723 -18.762394 -18.760058 -9.999227 -9.997547 -9.979712 -9.963725 -9.940538 -9.936804 -9.936525 -9.934396 -9.933362 -9.933264 -9.927845 -9.927401 -9.923556 -9.921955 -9.921599 -9.918145 -9.917685 -9.915947 -9.899477 -0.985142 -0.955828 -0.953432 -0.811384 -0.800942 -0.766726 -0.731817 -0.710958 -0.699843 -0.693274 -0.677571 -0.643473 -0.621803 -0.598796 -0.582797 -0.562072 -0.545462 -0.520831 -0.509510 -0.489610 -0.479479 -0.462245 -0.441597 -0.436448 -0.433244 -0.426831 -0.414099 -0.407793 -0.403249 -0.398424 -0.393947 -0.382625 -0.377694 -0.370261 -0.365956 -0.363012 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1.502822 1.735630 2.468705 1.458820 2.145613 2.100350 1.500311 2.128438 1.942475 1.485558 2.480205 2.191179 1.526417 2.667324 1.541150 2.835114 2.510474 2.321067 2.178316 1.551372 1.855615 2.221945 2.514041 1.620458 2.283771 2.291710 1.676444 3.168454 2.531394 2.646337 2.858832 2.856223 2.479837 2.810698 2.573903 2.700105 2.688924 2.455165 2.295963 2.735286 2.440369 2.355071 2.510078 2.546216 2.650036 2.499586 2.672784 2.624979 2.509538 2.809384 2.892799 2.821095 2.867010 2.922672 2.944029 2.860798 2.971606 2.801496 2.498170 2.588116 2.528302 2.906274 2.784597 2.873089 2.929439 2.757620 2.957535 2.995991 3.098923 2.874078 2.871355 3.115041 3.074108 3.024813 2.863130 2.938392 2.915132 2.987097 3.041469 2.981813 5.038139 5.169509 5.363356 57.415939 57.407653 57.411477 57.392764 57.406622 57.402377 57.405841 57.411066 57.414184 57.406185 57.401811 57.404482 57.395043 57.402612 57.393160 57.395345 57.393170 57.384415 57.378854 105.845205 105.841631 105.840370 9.510116827834D+02 PT7385.900S Sat Sep 9 16:41:10 2017 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.276198 -0.178824 -0.164937 0.101684 0.262892 0.271255 0.209171 0.283275 -0.186132 0.255992 -0.242265 -0.453373 -0.419792 -0.394812 0.200590 -0.384025 -0.377701 -0.216425 -0.400932 -0.229769 -0.231495 -0.539866 0.291580 0.271631 0.294899 0.289443 0.290220 0.238927 0.259096 0.244329 0.244661 0.240051 0.223005 0.223845 0.00000 -9.97971 -9.96372 -9.94054 -9.93680 -9.93653 -9.93440 -9.93336 -9.93326 -9.92784 -9.92740 -9.92356 -9.92195 -9.92160 -9.91814 -9.91769 -9.91595 -9.89948 -0.98514 -0.95583 -0.95343 -0.81138 -0.80094 -0.76673 -0.73182 -0.71096 -0.69984 -0.69327 -0.67757 -0.64347 -0.62180 -0.59880 -0.58280 -0.56207 -0.54546 -0.52083 -0.50951 -0.48961 -0.47948 -0.46224 -0.44160 -0.43645 -0.43324 -0.42683 -0.41410 -0.40779 -0.40325 -0.39842 -0.39395 -0.38262 -0.37769 -0.37026 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80872 -18.76239 -18.76006 -9.99923 -9.99755 -9.97971 -9.96372 -9.94054 -9.93680 -9.93653 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13231 0.85938 0.94315 0.89986 0.98165 1.14632 1.30596 0.16399 0.36444 0.47655 1.13253 0.85915 0.97316 0.87805 1.34684 1.05641 0.96231 0.43635 0.22031 0.36364 1.13255 0.85913 0.97695 0.86857 1.33663 1.06699 0.95570 0.41766 0.22412 0.35166 1.17434 0.81366 0.74408 0.53641 0.90690 0.90911 0.78056 -0.08735 -0.11839 0.22965 1.17437 0.81373 0.75111 0.48907 0.90142 0.92582 0.76508 -0.20401 -0.10215 0.21128 1.17436 0.81369 0.75100 0.51313 0.91036 0.92638 0.76336 -0.07864 -0.26617 0.22708 1.17431 0.81376 0.75034 0.48671 0.90330 0.92574 0.78787 -0.15224 -0.09455 0.22629 1.17435 0.81370 0.75205 0.49160 0.90922 0.92531 0.77124 -0.10012 -0.24555 0.22475 1.17457 0.81358 0.78157 0.41712 0.93098 0.86063 0.68998 0.20131 0.09395 0.18531 1.17433 0.81369 0.75198 0.48973 0.92247 0.91470 0.77817 -0.05581 -0.29574 0.22440 1.17456 0.81358 0.78387 0.40533 0.93738 0.86711 0.68316 0.32497 0.08148 0.18983 1.17435 0.81394 0.75106 0.57998 0.92353 0.95899 0.73919 0.07246 0.18754 0.22038 1.17438 0.81391 0.75409 0.58209 0.95413 0.93285 0.72340 0.14232 0.11582 0.22339 1.17434 0.81398 0.75042 0.57487 0.94320 0.93074 0.75256 0.08751 0.14103 0.22912 1.17443 0.81379 0.77165 0.35044 0.87105 0.85266 0.80995 -0.08461 0.04360 0.20288 1.17439 0.81396 0.75540 0.56497 0.91658 0.96460 0.72817 0.03940 0.20968 0.21380 1.17439 0.81396 0.75593 0.56145 0.91339 0.96714 0.72830 0.05540 0.19228 0.21312 1.17442 0.81404 0.75406 0.54770 0.92470 0.93517 0.74138 -0.02032 0.12598 0.24172 1.17430 0.81410 0.74495 0.55172 0.94074 0.90292 0.79866 0.14810 0.03885 0.28343 1.17443 0.81410 0.75739 0.54049 0.93436 0.92773 0.73614 0.07638 0.02970 0.23778 1.17443 0.81411 0.75686 0.54198 0.94613 0.91518 0.73870 0.14423 -0.04028 0.23892 1.17435 0.81430 0.74887 0.68793 0.68966 0.97750 0.96690 0.06040 0.22569 0.18512 0.50923 0.19743 0.51177 0.20367 0.50594 0.17675 0.50957 0.19699 0.51005 0.19926 0.51557 0.25622 0.51522 0.23901 0.51502 0.24580 0.51497 0.24505 0.51257 0.23957 0.51119 0.26312 0.51122 0.26318 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.273624 -0.228755 -0.189967 0.111024 0.274293 0.265455 0.178471 0.283456 -0.148988 0.282081 -0.261265 -0.421408 -0.416394 -0.397767 0.194169 -0.380953 -0.375347 -0.238848 -0.397766 -0.228510 -0.230265 -0.530719 0.293336 0.284556 0.317312 0.293440 0.290699 0.228214 0.245773 0.239181 0.239975 0.247851 0.225685 0.225606 0.00000 1.12672421e+00 -3.55102057e-01 -8.30608936e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8638 -0.9026 -0.2111 3.0101 -76.3188 -131.7631 -130.1802 5.6452 -3.2132 -0.3276 36.4352 -19.0091 -17.4262 5.6452 -3.2132 -0.3276 90.3930 -37.3463 15.5434 31.6990 -24.3805 -2.3793 6.5960 -2.8414 2.7344 1.8776 -5938.4168 -1935.7825 -178.2769 70.3456 89.1285 -17.1568 -23.1618 252.3389 -22.3097 -1558.4913 -1469.3727 -364.4802 -9.7772 71.9200 -32.3511 0 -955.6814557 7.022E-9 2.477E-5 27.0887146,-14.1327761,-12.9559385,4.1970375,-2.3889601,-0.2435409 C01 [X(C19H12O3)] 1.1267242 -0.3551021 -0.0830609 @ 0.000081796 0.000022940 -0.000008545 -0.000057699 0.000056518 0.000012300 0.000004317 -0.000023110 -0.000015010 0.000008191 -0.000004706 0.000002229 -0.000034148 -0.000017434 0.000021999 -0.000021970 0.000011133 -0.000003728 0.000013012 -0.000041564 0.000004341 0.000034417 0.000025169 0.000005959 0.000002012 -0.000057920 0.000005724 -0.000022727 0.000009462 -0.000007346 0.000014993 -0.000010186 -0.000025480 0.000010965 0.000007218 -0.000003797 0.000031459 0.000007638 -0.000002525 0.000071643 0.000010632 -0.000016829 -0.000084432 0.000038223 0.000005718 -0.000018959 0.000009301 -0.000004399 0.000004211 -0.000009505 -0.000011085 0.000023157 0.000009777 -0.000007232 -0.000005846 -0.000066317 0.000025617 0.000003394 0.000002579 0.000001397 -0.000003458 -0.000011471 -0.000010318 -0.000084973 0.000035561 0.000034229 -0.000005729 -0.000004461 -0.000018258 -0.000002340 -0.000002281 -0.000006448 0.000003003 0.000014866 0.000021909 -0.000002782 0.000001770 0.000008821 -0.000000169 -0.000005771 -0.000015187 0.000002113 0.000007748 0.000035280 0.000000459 0.000011643 -0.000001053 0.000011130 -0.000002421 -0.000000560 0.000007015 0.000005870 -0.000009751 -0.000003107 -0.000013052 -0.000016613 0.000023835 -0.000001402 0.000000231 -0.000002783 -0.000016447 -0.000001590 276.20149999999984 AuxInfo=1/0/N:22,21,20,18,17,16,14,19,13,12,7,5,10,8,6,15,4,11,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s2s4s8;s8;s3s6s10;s6;s7s12;s5;s1s7;s8;s10;s14;s15s18;s16;s17s20;s1;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000167525 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,21,20,18,17,16,14,19,13,12,7,5,10,8,6,15,4,11,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s2s4s8;s8;s3s6s10;s6;s7s12;s5;s1s7;s8;s10;s14;s15s18;s16;s17s20;s1;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17692.inp" -scrdir="/scratch/" chk=000167525-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167525 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000039 0.008023 0.002485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.410150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.6669278044 244 576 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 276.20149999999984 AuxInfo=1/0/N:22,21,20,18,17,16,14,19,13,12,7,5,10,8,6,15,4,11,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s2s4s8;s8;s3s6s10;s6;s7s12;s5;s1s7;s8;s10;s14;s15s18;s16;s17s20;s1;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.697842 0.000000 6.918523 5.505243 0.000000 4.895471 2.445733 3.715625 0.000000 3.741817 2.983689 4.900411 1.458121 0.000000 5.027720 3.697225 2.415264 1.423345 2.485233 0.000000 2.397071 4.430193 5.060839 2.499712 1.454212 2.841005 0.000000 7.470536 2.385610 3.678394 2.581758 3.936811 2.900667 5.078677 0.000000 6.280742 1.276218 4.230730 1.499332 2.589633 2.513076 3.896002 1.503167 0.000000 7.555768 3.686564 2.406601 2.975977 4.433770 2.561415 5.261172 1.420736 2.557637 0.000000 6.462781 4.231894 1.273350 2.569877 3.888933 1.501401 4.339343 2.516264 2.957528 1.486590 0.000000 4.134071 4.918988 2.785100 2.480189 2.870103 1.425701 2.446900 4.324219 3.835651 3.835050 2.482878 0.000000 2.743317 5.208760 4.176006 2.868313 2.501475 2.447013 1.427931 5.217356 4.366370 5.005565 3.779324 1.390985 0.000000 4.241216 2.816197 6.225793 2.554557 1.437689 3.828237 2.478046 4.557911 3.058596 5.385273 5.121948 4.305911 3.792795 0.000000 1.400846 5.382631 6.467462 3.825302 2.507049 4.286335 1.445392 6.395916 5.095601 6.682527 5.783927 3.762219 2.486990 2.843465 0.000000 8.753060 2.784224 4.854660 3.868224 5.099174 4.317352 6.356659 1.416951 2.511619 2.449675 3.811389 5.741168 6.605778 5.442846 7.602189 0.000000 8.889776 4.845751 2.855530 4.392567 5.850258 3.862494 6.639174 2.460141 3.851246 1.416612 2.513258 4.995605 6.264239 6.778166 8.071137 2.829069 0.000000 3.750250 4.139150 7.358000 3.818038 2.460483 4.943940 2.828940 5.951940 4.454159 6.733012 6.338929 5.114297 4.256769 1.396101 2.431835 6.824673 8.137275 0.000000 2.476026 5.277049 7.485671 4.341175 2.884113 5.153729 2.474021 6.766524 5.326860 7.314293 6.641858 4.920347 3.769649 2.469424 1.398571 7.808288 8.729934 1.425668 0.000000 9.920222 4.193682 5.087829 5.032884 6.362111 5.189400 7.529759 2.451297 3.813806 2.824618 4.311207 6.567003 7.597193 6.816824 8.840303 1.409540 2.446969 8.206080 9.140458 0.000000 9.982813 5.048852 4.263234 5.246254 6.680217 5.008563 7.652923 2.837317 4.340098 2.447321 3.806230 6.255950 7.452665 7.394404 9.048162 2.451457 1.408708 8.787288 9.551116 1.418495 0.000000 1.465550 7.812770 8.382089 6.229628 4.958043 6.470993 3.745749 8.810988 7.543802 8.978313 7.919611 5.598473 4.208158 5.147434 2.452749 10.045735 10.328430 4.298966 2.874310 11.261347 11.390623 0.000000 4.789298 5.839340 2.382267 3.449429 3.963050 2.161531 3.450991 4.887931 4.674516 4.098985 2.618205 1.093666 2.175859 5.399372 4.660022 6.282358 5.029326 6.185922 5.901730 6.919567 6.387363 6.221761 0.000000 2.347313 6.283578 4.824726 3.961037 3.480705 3.444985 2.172649 6.279305 5.459194 5.970508 4.650437 2.167697 1.092825 4.649604 2.684897 7.677252 7.162620 4.864986 4.079608 8.630170 8.407275 3.724917 2.531632 0.000000 5.329962 2.047842 6.481506 2.786045 2.182327 4.195269 3.464504 4.176143 2.708872 5.235348 5.279191 4.958607 4.675929 1.088860 3.932280 4.818272 6.559217 2.164473 3.455083 6.224493 6.978459 6.212385 6.032442 5.610232 0.000000 8.915303 2.413492 5.802903 4.167004 5.179277 4.914726 6.551472 2.159962 2.676200 3.430228 4.674329 6.329605 7.019545 5.225949 7.668960 1.094019 3.922824 6.550343 7.676734 2.190893 3.453349 10.119951 6.997183 8.110385 4.427622 0.000000 9.146397 5.804264 2.512471 5.000042 6.430253 4.184839 7.025515 3.438639 4.716818 2.161204 2.694804 5.080413 6.434749 7.495770 8.470906 3.923134 1.094454 8.812215 9.266583 3.451219 2.191894 10.606949 4.875364 7.221578 7.394382 5.016642 0.000000 4.642754 4.529688 8.338698 4.704784 3.449011 5.925699 3.924565 6.597049 5.098412 7.518918 7.266224 6.187245 5.352357 2.154359 3.417458 7.303876 8.897597 1.095639 2.175565 8.709630 9.425180 4.945429 7.265542 5.940836 2.485634 6.876272 9.643218 0.000000 2.769737 6.261474 8.526715 5.434422 3.977064 6.223109 3.474826 7.844631 6.391455 8.407643 7.717071 5.898270 4.663509 3.447503 2.179247 8.855095 9.823223 2.183965 1.093370 10.201468 10.638282 2.569762 6.831680 4.790476 4.341561 8.673093 10.353030 2.492506 0.000000 10.896653 4.841228 6.161913 6.001381 7.269827 6.254961 8.500023 3.442703 4.684805 3.919916 5.406504 7.644684 8.641817 7.585947 9.769482 2.173994 3.438352 8.954297 9.975282 1.095299 2.181931 12.208255 8.014101 9.686921 6.887961 2.529152 4.359753 9.362642 11.014641 0.000000 10.996502 6.117984 4.930162 6.315990 7.757969 5.987424 8.691796 3.932488 5.435193 3.440871 4.686603 7.166954 8.415107 8.489475 10.100013 3.442431 2.175269 9.882120 10.634029 2.182990 1.095177 12.417908 7.188289 9.332414 8.066207 4.360711 2.533919 10.517863 11.722806 2.512233 0.000000 2.048498 8.704979 8.684739 6.941382 5.775651 6.989183 4.444844 9.512442 8.327769 9.541468 8.372450 5.945889 4.593857 6.125730 3.327370 10.801343 10.843784 5.363206 3.945106 11.960082 11.981098 1.099542 6.401095 3.873527 7.205339 10.954361 11.022670 6.041140 3.663795 12.942714 12.976134 0.000000 2.131206 7.911966 8.861130 6.509825 5.185391 6.869820 4.114501 9.061405 7.745886 9.317974 8.332377 6.098990 4.730804 5.196073 2.774216 10.243932 10.684403 4.225000 2.862879 11.493502 11.694586 1.106943 6.777091 4.352771 6.215449 10.251249 11.014294 4.738869 2.367439 12.408224 12.735723 1.805668 0.000000 2.131320 7.912112 8.865323 6.511969 5.186931 6.873094 4.116243 9.063557 7.747275 9.321251 8.336045 6.102717 4.733774 5.196819 2.774473 10.245687 10.688198 4.224687 2.861751 11.495960 11.697990 1.106940 6.781334 4.355797 6.216320 10.252184 11.018654 4.738237 2.364403 12.410431 12.739458 1.805408 1.810764 0.000000 C19H12O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,21,20,18,17,16,14,19,13,12,7,5,10,8,6,15,4,11,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s2s4s8;s8;s3s6s10;s6;s7s12;s5;s1s7;s8;s10;s14;s15s18;s16;s17s20;s1;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7197981 0.1644119 0.1339581 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= 12246 NPrTT= 64044 LenC2= 10521 LenP2D= 34200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -955.384715870455 -955.467627907174 -0.082912036719 -955.554310738037 -0.086682830863 -955.063702880210 0.490607857827 -955.645801233375 -0.582098353166 -955.679681556230 -0.033880322855 -955.681111864487 -0.001430308256 -955.681473899552 -0.000362035065 -955.681495696237 -0.000021796686 -955.681505515630 -0.000009819393 -955.681485699933 0.000019815697 -955.681484976578 0.000000723355 -955.681485971800 -0.000000995221 -955.681486025573 -0.000000053773 -955.681486104593 -0.000000079021 -955.681486109112 -0.000000004518 -955.681486109463 -0.000000000352 -955.681486109480 -0.000000000016 -955.681486109489 -0.000000000010 -955.681486109 19 9.510113893598e+02 -5.442588922140e+03 1.928229118866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084214. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.29D+03 2.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 5.09D+02 4.18D+00. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.03D+00 1.05D-01. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.73D-03 4.69D-03. 91 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.59D-07 5.67D-05. 21 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.08D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 8.77D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.366 5.947 245.171 -0.028 -0.001 84.181 725.248 20.403 715.945 -0.131 -0.066 130.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3042.900S Sat Sep 9 16:54:11 2017 -18.80872 -18.76239 -18.76006 -9.99923 -9.99755 -9.97972 -9.96373 -9.94054 -9.93681 -9.93653 -9.93440 -9.93337 -9.93327 -9.92785 -9.92740 -9.92356 -9.92196 -9.92161 -9.91816 -9.91770 -9.91596 -9.89949 -0.98514 -0.95583 -0.95343 -0.81139 -0.80094 -0.76673 -0.73182 -0.71096 -0.69985 -0.69328 -0.67758 -0.64348 -0.62181 -0.59880 -0.58280 -0.56208 -0.54547 -0.52083 -0.50952 -0.48961 -0.47948 -0.46225 -0.44160 -0.43645 -0.43325 -0.42683 -0.41410 -0.40780 -0.40325 -0.39843 -0.39395 -0.38263 -0.37770 -0.37026 -0.36596 -0.36302 -0.35576 -0.34795 -0.33295 -0.33185 -0.32669 -0.32036 -0.31252 -0.30568 -0.29012 -0.28847 -0.25007 -0.24607 -0.24368 -0.23737 -0.21770 -0.20749 -0.19622 -0.14120 -0.09076 -0.07159 -0.05264 -0.02711 -0.00476 0.01154 0.02921 0.05375 0.07985 0.09535 0.09634 0.10997 0.11057 0.12212 0.12482 0.13445 0.13922 0.15001 0.15085 0.15721 0.16085 0.16607 0.16959 0.17813 0.18267 0.18907 0.19474 0.20260 0.20549 0.21507 0.21843 0.22612 0.23586 0.23970 0.24241 0.25181 0.26574 0.26668 0.27100 0.27993 0.28134 0.28296 0.29069 0.29186 0.30159 0.30384 0.30443 0.30955 0.32354 0.32883 0.33567 0.34156 0.34243 0.34601 0.35303 0.35870 0.35913 0.36158 0.36731 0.37587 0.37963 0.38048 0.38191 0.38581 0.39099 0.39662 0.39722 0.41175 0.42001 0.42087 0.42429 0.44781 0.45266 0.47286 0.47607 0.47777 0.48850 0.49661 0.49737 0.50855 0.51680 0.52413 0.53033 0.53385 0.55011 0.57370 0.57429 0.59707 0.59999 0.61168 0.61299 0.62377 0.63190 0.64793 0.67518 0.68384 0.68843 0.70879 0.73695 0.75904 0.76320 0.79453 0.79917 0.80263 0.81051 0.82728 0.84544 0.86161 0.87645 0.89176 0.90606 0.92127 0.94033 0.94964 0.96972 0.97384 0.98861 0.99824 1.00514 1.01534 1.03260 1.03438 1.04924 1.05321 1.08200 1.10325 1.12354 1.13158 1.13922 1.14589 1.19119 1.19744 1.20269 1.22213 1.24425 1.27982 1.28286 1.29485 1.32535 1.37380 1.43871 1.47295 1.49708 1.67080 1.75811 1.78580 22.22085 22.41678 22.47624 22.49848 22.51333 22.56383 22.57535 22.58508 22.60372 22.62674 22.65546 22.68999 22.69985 22.70999 22.71899 22.76396 22.77004 22.77922 22.79722 41.53389 41.54636 41.56914 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.273610 -0.228750 -0.189954 0.110929 0.274317 0.265504 0.178488 0.283381 -0.148995 0.282135 -0.261306 -0.421329 -0.416443 -0.397828 0.194220 -0.380911 -0.375340 -0.238850 -0.397872 -0.228476 -0.230282 -0.530731 0.293327 0.284576 0.317330 0.293432 0.290686 0.228233 0.245820 0.239172 0.239982 0.247852 0.225684 0.225608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.273610 -0.228750 -0.189954 0.110929 0.274317 0.265504 0.178488 0.283381 -0.148995 0.282135 -0.261306 -0.128002 -0.131867 -0.080498 0.194220 -0.087479 -0.084654 -0.010617 -0.152052 0.010697 0.009700 0.168413 0.00000 1.11671982e+00 3.94150815e-01 4.66415285e-03 3.94366305e+02 5.94650859e+00 2.45171088e+02 -2.81049259e-02 -1.47558707e-03 8.41813280e+01 -0.0004 0.0003 0.0004 4.5101 5.8381 11.8199 30.5595 49.7255 71.1287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5068 49.7217 71.1229 115.5774 121.6561 135.6463 160.1187 182.0070 216.2934 234.5115 265.3231 269.8422 281.7304 301.7786 335.8188 382.2035 413.4941 414.0580 431.2218 462.3303 470.7519 475.4845 506.4468 509.6653 551.9234 588.3277 609.2627 632.5024 646.1534 661.7010 704.4819 710.8662 731.5944 764.0090 767.5542 806.7635 814.3711 818.9485 866.4634 867.2267 895.2482 903.0695 915.5018 945.3224 980.1472 998.1290 1003.7670 1015.2360 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