Gaussian 09 GINC-KIMIK2034 CBGUSER 000155726 EM64L-G09RevD.01 31-Aug-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 248.14679999999987 0 1 AuxInfo=1/0/N:14,19,18,13,16,12,8,11,9,6,17,15,10,7,3,2,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1OOCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s1s2s8;s3s6;s9;s9;s11;s4s12;s13;s5s15s16;s4;s5;s6;s7;s8;s8;s12;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20439.inp" -scrdir="/scratch/" chk=000155726.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 000155726 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 16 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 14 15 16 16 18 18 18 19 19 19 7 10 10 11 15 18 17 19 7 8 11 20 9 21 10 22 23 12 13 14 15 24 16 25 26 27 28 17 17 29 30 31 32 33 34 35 1.4387 1.3643 1.2217 1.2299 1.362 1.4263 1.3622 1.4263 1.521 1.5135 1.5015 1.0957 1.5139 1.0967 1.4984 1.0944 1.0933 1.3947 1.3947 1.5048 1.3949 1.0874 1.3946 1.0859 1.0928 1.0926 1.0935 1.395 1.3948 1.0846 1.0946 1.0946 1.0934 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 17 7 7 7 8 8 11 1 1 1 6 6 9 6 6 6 10 10 22 7 7 12 1 1 2 3 3 6 9 9 15 9 9 16 11 11 11 26 26 27 4 4 12 13 13 17 5 5 15 4 4 4 30 30 31 5 5 5 33 33 34 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 18 19 8 11 20 11 20 20 6 9 21 9 21 21 10 22 23 22 23 23 12 13 13 2 8 8 6 14 14 15 24 24 16 25 25 26 27 28 27 28 28 12 17 17 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 111.0412 117.0364 117.0252 104.8288 110.3169 113.18 110.2185 111.4131 106.924 105.7266 111.3047 106.7265 113.135 113.3095 106.5292 103.566 111.0004 113.3963 108.1227 110.1137 110.3304 119.9819 119.9935 120.0246 124.3936 110.426 125.1529 121.635 121.6453 116.7195 119.9904 120.3264 119.6824 119.9903 122.1683 117.8414 109.6137 109.8159 109.615 110.2254 108.8665 108.6827 119.4646 120.5484 119.987 120.0037 115.9868 124.0094 120.5164 119.4796 120.0039 110.6287 110.4935 108.2651 110.0866 108.6499 108.6537 111.6233 111.6165 107.1091 112.3908 106.8664 106.8535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 18 18 15 15 15 19 19 17 17 17 8 8 8 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 8 8 20 20 1 1 6 6 21 21 6 6 22 22 23 23 7 7 13 13 7 7 12 12 3 3 3 6 6 6 9 9 24 24 9 9 25 25 4 4 12 12 13 13 29 29 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 10 10 15 15 18 18 18 17 17 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 9 21 2 8 12 17 30 31 32 15 16 33 34 35 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 3 14 3 14 3 14 12 13 12 13 12 13 1 2 1 2 1 2 15 24 15 24 16 25 16 25 26 27 28 26 27 28 4 17 4 17 17 29 17 29 5 16 5 16 5 15 5 15 12.1823 -111.043 133.1043 179.133 0.9564 89.9488 -90.0044 60.5791 -61.5928 179.5303 179.9976 0.0573 63.325 -63.3899 179.9772 -20.0235 102.0345 -136.5681 98.6128 -139.3292 -17.9318 -141.6376 -19.5796 101.8178 20.0212 -95.7878 139.3517 -98.6815 145.5095 20.649 142.7864 26.9774 -97.8831 -26.5548 153.3287 88.7346 -91.3819 -150.0176 29.8659 -177.2107 2.8281 63.9082 -116.0529 -61.2368 118.8021 -13.6142 168.226 104.2175 -73.9423 -135.1738 46.6664 -179.9734 0.3501 -0.0123 -179.6888 179.9749 -0.0184 0.0138 -179.9795 115.9597 -122.8076 -3.4748 -63.9238 57.309 176.6417 -179.9515 0.002 -0.2729 179.6805 -0.005 179.9923 179.9886 -0.0142 0.0197 179.9598 -179.9332 0.0068 179.9354 -0.0053 -0.0617 179.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9464 LenP2D= 30653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00386 0.00524 0.00593 0.00775 0.01146 0.01261 0.01369 0.01551 0.02079 0.02154 0.02159 0.02163 0.02165 0.02182 0.02223 0.02267 0.02486 0.02620 0.03033 0.03760 0.04739 0.04863 0.05051 0.05313 0.05706 0.06412 0.07005 0.07324 0.08191 0.08766 0.09826 0.10055 0.10208 0.10723 0.10805 0.12798 0.13985 0.15762 0.15871 0.15993 0.16007 0.16019 0.16041 0.16061 0.16109 0.16167 0.16199 0.16231 0.16634 0.18848 0.21437 0.22450 0.23130 0.23621 0.24509 0.24653 0.24899 0.25016 0.25093 0.25462 0.27277 0.28947 0.30218 0.30989 0.31012 0.31884 0.32226 0.33897 0.34057 0.34115 0.34140 0.34204 0.34209 0.34259 0.34323 0.34373 0.34424 0.34448 0.34488 0.34590 0.35120 0.35299 0.35683 0.36228 0.37340 0.39313 0.41141 0.42661 0.44337 0.46277 0.46803 0.47920 0.48676 0.49738 0.53862 0.55487 0.91138 0.94736 RFO step: Lambda=-3.66326079D-08. 1 2 3 0.00195069 0.00000249 0.00000000 0.00000206 0.00000012 0.00000012 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 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 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 2.81852 2.65922 2.34308 2.37715 2.65435 2.79512 2.65590 2.77030 2.95873 2.93740 2.91594 2.08787 2.87697 2.08756 2.89933 2.08764 2.08309 2.67824 2.66557 2.87731 2.66177 2.07215 2.67167 2.06617 2.09441 2.08629 2.08067 2.70590 2.67103 2.06754 2.08165 2.09232 2.07980 2.09167 2.09206 2.07841 1.94015 2.06078 2.04921 1.81406 1.96589 1.92845 1.95053 1.92488 1.88037 1.84649 1.92741 1.83529 1.98685 1.90943 1.94956 1.83825 1.95150 2.00200 1.88779 1.90618 1.87508 2.07111 2.13805 2.07397 2.13529 1.91053 2.23732 2.12742 2.12613 2.02924 2.12294 2.12060 2.03960 2.09948 2.08994 2.09361 1.89719 1.96140 1.92564 1.86808 1.88633 1.92265 2.03263 2.16780 2.08039 2.10980 2.07520 2.09815 2.03518 2.16866 2.07924 1.93797 1.92494 1.82755 1.92090 1.93398 1.91670 1.93949 1.94358 1.83345 1.91482 1.91553 1.91546 0.23510 -1.92239 2.25515 3.11744 -0.01436 2.29361 -0.92264 1.11951 -1.01462 -3.07561 -3.10189 0.02432 1.04774 -1.09271 3.11808 -0.35061 1.76895 -2.31953 1.76386 -2.39976 -0.20505 -2.41539 -0.29582 1.89889 0.33973 -1.70659 2.43611 -1.78500 2.45187 0.31138 2.40696 0.36065 -1.77984 -0.17052 2.94169 1.86416 -1.30682 -2.30184 0.81037 -3.03154 0.09865 1.17769 -1.97530 -0.99563 2.13456 -0.21349 2.93863 1.87557 -1.25550 -2.37199 0.78013 -3.12950 0.02298 0.02307 -3.10764 3.12874 -0.03210 -0.02427 3.09807 1.68674 -2.53202 -0.37881 -1.42550 0.63892 2.79214 3.07347 0.00261 -0.07852 3.13380 -0.00008 -3.13218 -3.12238 0.02870 0.03505 -3.09198 3.10008 -0.02696 -3.09993 0.02591 0.03204 -3.12530 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00003 -0.00005 0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00013 -0.00002 -0.00001 0.00013 0.00005 -0.00001 0.00002 0.00011 0.00003 -0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00005 0.00002 0.00007 0.00001 0.00002 0.00003 0.00003 0.00000 0.00004 0.00005 -0.00001 0.00006 -0.00012 0.00004 -0.00004 -0.00002 0.00000 0.00029 0.00002 -0.00023 -0.00008 0.00004 0.00012 0.00000 -0.00013 0.00005 -0.00012 -0.00012 0.00017 -0.00009 0.00009 0.00007 -0.00001 -0.00002 0.00003 0.00002 -0.00009 0.00007 0.00002 -0.00007 0.00004 -0.00001 0.00006 -0.00005 0.00001 -0.00007 0.00006 -0.00019 0.00019 -0.00001 0.00004 -0.00018 0.00012 0.00015 -0.00013 -0.00003 -0.00004 0.00016 -0.00012 -0.00007 0.00002 0.00004 0.00002 -0.00005 0.00007 0.00002 -0.00007 0.00001 0.00005 0.00007 0.00005 -0.00017 0.00002 -0.00001 -0.00005 -0.00003 -0.00018 0.00051 0.00058 -0.00096 -0.00110 -0.00149 -0.00149 -0.00152 0.00101 0.00106 -0.00092 -0.00079 -0.00085 -0.00049 -0.00049 -0.00052 -0.00017 -0.00017 -0.00021 -0.00048 -0.00048 -0.00051 0.00080 0.00104 0.00093 0.00070 0.00094 0.00082 0.00078 0.00102 0.00091 0.00166 0.00128 0.00178 0.00140 0.00183 0.00145 0.00008 0.00025 0.00015 0.00032 0.00028 0.00045 -0.00087 -0.00079 -0.00112 -0.00105 -0.00105 -0.00097 0.00016 0.00001 -0.00001 -0.00016 -0.00008 -0.00013 0.00009 0.00005 -0.00344 -0.00340 -0.00311 -0.00307 -0.00302 -0.00274 -0.00025 -0.00011 -0.00010 0.00004 -0.00007 -0.00009 -0.00002 -0.00004 0.00032 0.00027 0.00018 0.00013 -0.00010 -0.00005 -0.00008 -0.00003 0.00005 0.00003 -0.00005 -0.00001 0.00002 -0.00006 0.00007 0.00004 0.00010 -0.00016 -0.00005 0.00000 -0.00008 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 -0.00005 -0.00006 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00013 0.00005 0.00000 -0.00007 -0.00002 -0.00003 0.00014 0.00002 -0.00004 -0.00007 -0.00001 -0.00013 0.00002 0.00005 0.00012 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 -0.00006 0.00007 0.00001 -0.00002 0.00001 0.00002 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0.00128 0.00119 0.00144 0.00130 0.00247 0.00196 0.00259 0.00208 0.00272 0.00221 0.00053 0.00056 0.00069 0.00071 0.00064 0.00066 -0.00103 -0.00097 -0.00132 -0.00126 -0.00121 -0.00116 0.00010 0.00004 0.00007 0.00002 -0.00009 -0.00010 -0.00007 -0.00008 -0.00428 -0.00418 -0.00388 -0.00377 -0.00367 -0.00338 -0.00019 -0.00006 -0.00014 -0.00001 0.00005 -0.00003 0.00007 -0.00001 0.00034 0.00018 0.00021 0.00004 -0.00022 -0.00004 -0.00014 0.00004 2.81853 2.65920 2.34307 2.37715 2.65435 2.79503 2.65595 2.77022 2.95882 2.93722 2.91602 2.08791 2.87689 2.08755 2.89940 2.08766 2.08306 2.67828 2.66555 2.87728 2.66173 2.07215 2.67165 2.06617 2.09444 2.08624 2.08067 2.70595 2.67099 2.06753 2.08166 2.09233 2.07980 2.09169 2.09209 2.07839 1.94009 2.06071 2.04925 1.81395 1.96585 1.92842 1.95095 1.92491 1.88011 1.84634 1.92744 1.83528 1.98687 1.90935 1.94972 1.83809 1.95136 2.00219 1.88772 1.90627 1.87516 2.07110 2.13805 2.07398 2.13527 1.91049 2.23737 2.12742 2.12601 2.02935 2.12292 2.12060 2.03961 2.09950 2.08985 2.09367 1.89703 1.96163 1.92567 1.86813 1.88608 1.92273 2.03273 2.16772 2.08036 2.10976 2.07533 2.09806 2.03513 2.16867 2.07929 1.93803 1.92486 1.82764 1.92097 1.93387 1.91668 1.93954 1.94363 1.83348 1.91471 1.91555 1.91542 0.23559 -1.92185 2.25548 3.11771 -0.01403 2.29287 -0.92352 1.11706 -1.01714 -3.07812 -3.10046 0.02592 1.04653 -1.09385 3.11695 -0.35172 1.76780 -2.32051 1.76318 -2.40049 -0.20561 -2.41645 -0.29694 1.89795 0.34100 -1.70506 2.43750 -1.78384 2.45328 0.31266 2.40815 0.36209 -1.77853 -0.16805 2.94365 1.86675 -1.30473 -2.29912 0.81259 -3.03101 0.09921 1.17838 -1.97459 -0.99499 2.13522 -0.21452 2.93766 1.87425 -1.25676 -2.37321 0.77897 -3.12940 0.02302 0.02315 -3.10762 3.12865 -0.03220 -0.02434 3.09799 1.68246 -2.53620 -0.38269 -1.42927 0.63525 2.78876 3.07328 0.00255 -0.07866 3.13379 -0.00003 -3.13221 -3.12232 0.02869 0.03540 -3.09180 3.10028 -0.02692 -3.10015 0.02587 0.03191 -3.12525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.009407 0.001951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348163e-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 1 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 14 15 16 16 18 18 18 19 19 19 7 10 10 11 15 18 17 19 7 8 11 20 9 21 10 22 23 12 13 14 15 24 16 25 26 27 28 17 17 29 30 31 32 33 34 35 1.4915 1.4072 1.2399 1.2579 1.4046 1.4791 1.4054 1.466 1.5657 1.5544 1.543 1.1049 1.5224 1.1047 1.5343 1.1047 1.1023 1.4173 1.4106 1.5226 1.4085 1.0965 1.4138 1.0934 1.1083 1.104 1.101 1.4319 1.4135 1.0941 1.1016 1.1072 1.1006 1.1069 1.1071 1.0998 -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|-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 7 15 17 7 7 7 8 8 11 1 1 1 6 6 9 6 6 6 10 10 22 7 7 12 1 1 2 3 3 6 9 9 15 9 9 16 11 11 11 26 26 27 4 4 12 13 13 17 5 5 15 4 4 4 30 30 31 5 5 5 33 33 34 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 18 19 8 11 20 11 20 20 6 9 21 9 21 21 10 22 23 22 23 23 12 13 13 2 8 8 6 14 14 15 24 24 16 25 25 26 27 28 27 28 28 12 17 17 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 111.1625 118.0741 117.411 103.9378 112.6374 110.4923 111.7569 110.2873 107.7375 105.7963 110.4324 105.1546 113.838 109.4023 111.7013 105.3238 111.8129 114.7064 108.1626 109.2161 107.434 118.6657 122.5015 118.8296 122.3429 109.4655 128.1888 121.8922 121.8186 116.2671 121.6356 121.5013 116.8603 120.2912 119.7448 119.9548 108.7011 112.3798 110.3312 107.0331 108.0788 110.1598 116.4611 124.2058 119.1976 120.8825 118.9 120.2152 116.6072 124.2553 119.1318 111.0374 110.2907 104.711 110.0595 110.809 109.8188 111.1244 111.3591 105.0491 109.7111 109.7515 109.7476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 18 18 15 15 15 19 19 17 17 17 8 8 8 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 8 8 20 20 1 1 6 6 21 21 6 6 22 22 23 23 7 7 13 13 7 7 12 12 3 3 3 6 6 6 9 9 24 24 9 9 25 25 4 4 12 12 13 13 29 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 10 10 15 15 18 18 18 17 17 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 9 21 2 8 12 17 30 31 32 15 16 33 34 35 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 3 14 3 14 3 14 12 13 12 13 12 13 1 2 1 2 1 2 15 24 15 24 16 25 16 25 26 27 28 26 27 28 4 17 4 17 17 29 17 29 5 16 5 16 5 15 5 13.4701 -110.1447 129.2107 178.6161 -0.8228 131.4144 -52.8633 64.1433 -58.1333 -176.2196 -177.7252 1.3932 60.0309 -62.6075 178.6531 -20.0887 101.3535 -132.899 101.0618 -137.4959 -11.7485 -138.3915 -16.9492 108.7982 19.465 -97.7803 139.579 -102.2731 140.4817 17.8409 137.9088 20.6636 -101.9772 -9.7703 168.5463 106.8083 -74.875 -131.8857 46.431 -173.6944 5.6523 67.4768 -113.1765 -57.0457 122.301 -12.232 168.3712 107.4622 -71.9346 -135.9052 44.698 -179.3069 1.3166 1.322 -178.0544 179.2637 -1.8391 -1.3906 177.5066 96.643 -145.0743 -21.7043 -81.675 36.6077 159.9777 176.0971 0.1494 -4.4989 179.5534 -0.0046 -179.4608 -178.8995 1.6443 2.0084 -177.1574 177.6213 -1.5446 -177.6131 1.4846 1.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 AuxInfo=1/0/N:14,19,18,13,16,12,8,11,9,6,17,15,10,7,3,2,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1OOCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s1s2s8;s3s6;s9;s9;s11;s4s12;s13;s5s15s16;s4;s5;s6;s7;s8;s8;s12;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288424 0.000000 3.233148 4.348158 0.000000 6.079791 7.965862 6.829299 0.000000 6.329023 7.920990 8.220506 2.778993 0.000000 2.360035 3.546449 2.388357 5.337805 6.418374 0.000000 1.438749 3.483741 2.759141 4.900304 5.665376 1.521011 0.000000 2.352333 2.417778 3.189833 6.427944 7.038331 1.513541 2.404713 0.000000 2.438184 4.403753 4.164545 3.655005 4.151454 2.532766 1.513927 3.345789 0.000000 1.364316 1.221681 3.444534 6.860419 7.082455 2.366422 2.311033 1.498401 3.323293 0.000000 3.225020 4.262640 1.229899 6.197538 7.648898 1.501475 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13232 0.85931 0.95088 0.88040 1.15511 1.10054 1.19629 0.31699 0.25045 0.33626 1.13250 0.85917 0.97844 0.83336 1.06814 1.07795 1.24693 0.32611 0.24162 0.42031 1.13250 0.85916 0.97721 0.85100 1.10643 1.20006 1.08001 0.34614 0.39716 0.22094 1.13215 0.85961 0.93025 0.88815 1.25164 1.11453 1.12457 0.36083 0.26645 0.34358 1.13220 0.85947 0.93890 0.88155 1.06169 1.10926 1.30302 0.23181 0.24429 0.46025 1.17418 0.81397 0.72810 0.58297 0.89754 0.89943 0.89744 0.08563 0.07095 0.08843 1.17432 0.81388 0.73843 0.64527 0.89522 0.75705 0.94514 0.02337 0.10021 0.15868 1.17416 0.81414 0.72943 0.64828 0.94796 0.85658 0.92208 0.25224 0.08389 0.16502 1.17430 0.81387 0.75106 0.38054 0.89289 0.93183 0.80214 -0.16392 -0.29913 0.19411 1.17455 0.81397 0.80440 0.21528 0.77558 0.88115 0.82310 0.11797 0.07736 0.14177 1.17461 0.81382 0.79700 0.31924 0.78473 0.83716 0.85114 0.10649 0.07825 0.03986 1.17428 0.81396 0.74493 0.55393 0.91713 0.94100 0.80021 0.14857 0.22734 0.25286 1.17432 0.81394 0.74628 0.58775 0.92517 0.94343 0.77244 0.10729 0.16796 0.22775 1.17415 0.81423 0.72832 0.70514 0.93697 0.90294 0.92250 0.22089 0.17656 0.20462 1.17429 0.81390 0.76542 0.28533 0.91267 0.82952 0.84944 -0.02110 -0.06167 0.18735 1.17426 0.81401 0.74691 0.52273 0.92841 0.93168 0.80343 0.03630 0.11298 0.27562 1.17433 0.81386 0.77428 0.28574 0.78019 0.97068 0.83579 0.01040 -0.02693 0.19417 1.17431 0.81432 0.74892 0.67135 0.92952 0.92517 0.80447 0.16566 0.17855 0.11821 1.17427 0.81429 0.74878 0.68045 0.94282 0.75060 0.97483 0.21817 0.07683 0.18362 0.51699 0.20026 0.51341 0.20560 0.50991 0.20560 0.51090 0.21738 0.51681 0.22724 0.51656 0.20928 0.50828 0.25049 0.50957 0.24934 0.50810 0.22801 0.51907 0.22445 0.51781 0.25223 0.51951 0.26839 0.51709 0.24755 0.51630 0.25793 0.51646 0.25979 0.51617 0.23050 3.7941 2.5535 -2.3973 5.1636 -113.2230 -109.7663 -113.1982 -21.9750 19.1973 3.4147 -1.1605 2.2962 -1.1357 -21.9750 19.1973 3.4147 94.2751 31.8387 -1.3243 68.0983 5.0902 -26.8176 -4.0091 -5.3888 1.8676 27.4558 -5559.4638 -1844.6688 -403.2646 -266.4411 172.4561 -103.1171 10.9938 -25.8594 5.9105 -1231.4458 -1045.9187 -385.3621 13.9567 30.4484 23.5295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:14,19,18,13,16,12,8,11,9,6,17,15,10,7,3,2,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1OOCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s1s2s8;s3s6;s9;s9;s11;s4s12;s13;s5s15s16;s4;s5;s6;s7;s8;s8;s12;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320440 0.000000 3.509461 4.806376 0.000000 6.162793 8.095305 6.588493 0.000000 6.501707 8.110238 8.227728 2.852885 0.000000 2.438717 3.662244 2.452426 5.363259 6.524383 0.000000 1.491495 3.570993 2.843337 4.914706 5.774228 1.565695 0.000000 2.402728 2.498714 3.444746 6.511115 7.176330 1.554406 2.457641 0.000000 2.475429 4.466090 4.187575 3.712296 4.253900 2.587645 1.522427 3.401824 0.000000 1.407200 1.239903 3.825989 6.971422 7.258222 2.455737 2.391690 1.534261 3.384215 0.000000 3.384480 4.468551 1.257934 6.180590 7.762641 1.543047 2.586923 2.564232 3.819913 3.399285 0.000000 3.790718 5.797484 4.560442 2.391685 3.705748 3.204781 2.529129 4.348387 1.417264 4.651350 4.180280 0.000000 2.811628 4.428899 5.404720 4.237276 3.771511 3.646039 2.572011 3.972953 1.410561 3.619245 5.022455 2.434403 0.000000 4.750627 5.420773 2.433184 6.867488 8.636250 2.603623 3.971116 3.274291 5.021712 4.463572 1.522607 5.179227 6.207765 0.000000 4.939903 6.846804 5.959573 1.404624 2.414174 4.504801 3.841547 5.503242 2.467145 5.778401 5.544846 1.408547 2.836624 6.432351 0.000000 4.224224 5.721683 6.630972 3.768915 2.491877 4.826030 3.863563 5.204832 2.449539 4.974496 6.206488 2.807320 1.413788 7.289957 2.453315 0.000000 5.118150 6.813077 6.881331 2.506923 1.405439 5.186518 4.372461 5.865439 2.850768 5.912708 6.438674 2.449924 2.459275 7.398325 1.431901 1.413450 0.000000 7.253249 9.278420 7.744249 1.479113 2.925586 6.713316 6.080289 7.873124 4.829142 8.191840 7.478766 3.593667 5.165375 8.228306 2.473102 4.459139 3.111671 0.000000 7.102938 8.460495 9.280918 4.317501 1.465981 7.448466 6.639824 7.862829 5.140034 7.780519 8.798543 4.902397 4.291852 9.712040 3.750949 2.879173 2.453855 4.284587 0.000000 3.303699 4.504750 3.197194 4.677921 5.997338 1.104851 2.209815 2.197226 2.616594 3.320964 2.154174 2.826869 3.697896 2.740684 3.975730 4.634016 4.756606 6.105479 7.000079 0.000000 2.075176 4.238493 2.336217 5.103294 6.259093 2.195650 1.104687 3.290034 2.186749 3.140790 2.567470 2.833263 3.317149 4.053799 4.181020 4.520718 4.883610 6.140367 7.215768 2.869079 0.000000 3.034635 2.900724 4.434869 6.381462 6.786156 2.216475 3.044368 1.104733 3.537424 2.151992 3.436454 4.421557 3.862176 3.920094 5.369791 4.909877 5.574552 7.768030 7.372904 2.376949 4.036457 0.000000 3.228853 2.772384 3.531096 7.439948 8.240699 2.250255 3.369274 1.102325 4.455229 2.163879 2.649058 5.322833 5.071453 2.972325 6.513339 6.304921 6.941093 8.829654 8.937752 2.873847 4.017893 1.779118 0.000000 4.195691 6.224634 4.042810 2.546721 4.553683 3.124102 2.750029 4.517373 2.198887 5.012419 3.723775 1.096537 3.441156 4.605234 2.140580 3.903114 3.426045 3.760038 5.852008 2.691305 2.765685 4.738389 5.353122 0.000000 2.419304 3.673842 5.577590 5.330368 4.663021 3.872621 2.791418 3.826779 2.171517 3.108154 5.243350 3.427635 1.093368 6.474250 3.929678 2.176678 3.446328 6.232270 4.937293 4.157635 3.573915 3.747249 4.875300 4.352768 0.000000 5.353444 6.273670 2.993638 6.327479 8.344697 3.025567 4.320564 3.965463 5.115102 5.222655 2.151473 4.967403 6.375236 1.108313 6.106468 7.303364 7.199711 7.669364 9.514966 2.785110 4.368559 4.441497 3.850094 4.249909 6.812928 0.000000 4.888103 5.152204 3.281188 7.220290 8.755199 2.753905 4.284601 2.939320 5.257771 4.307654 2.194821 5.533253 6.287480 1.104019 6.713840 7.349956 7.544452 8.646223 9.734076 2.793290 4.618197 3.383805 2.444840 5.118469 6.475007 1.778780 0.000000 5.402302 5.943022 2.598921 7.798216 9.651467 3.516123 4.750272 4.072151 5.929053 5.102077 2.166930 6.108425 7.130529 1.101044 7.397337 8.266469 8.395728 9.110135 10.742256 3.802546 4.658179 4.821312 3.580591 5.469361 7.336265 1.788306 1.808045 0.000000 4.829899 6.039056 7.558540 4.676318 2.763821 5.704180 4.735587 5.866719 3.431900 5.483359 7.132613 3.901297 2.165857 8.219427 3.450316 1.094093 2.179766 5.195348 2.552785 5.562360 5.425857 5.481326 6.950956 4.997164 2.488653 8.288962 8.203529 9.195421 0.000000 7.643796 9.561661 8.530918 2.137989 2.264290 7.283193 6.599441 8.298393 5.214293 8.546877 8.203838 4.138840 5.264080 8.977318 2.812617 4.296220 2.931250 1.101560 3.455887 6.666591 6.781625 8.079265 9.300619 4.530481 6.291137 8.464238 9.301869 9.909907 4.835630 0.000000 7.087518 9.236182 7.555844 2.132961 3.400086 6.790058 5.965230 8.003377 4.798394 8.165916 7.467926 3.656764 5.161804 8.357318 2.761630 4.572092 3.393650 1.107206 4.670496 6.338924 5.860908 8.028828 8.967499 3.790019 6.176259 7.866801 8.875144 9.170570 5.311424 1.809976 0.000000 8.079487 10.101961 8.190390 2.055686 3.857144 7.284703 6.812137 8.517894 5.663796 8.971861 7.911911 4.329105 6.133698 8.509959 3.340159 5.484062 4.115606 1.100585 5.185686 6.595213 6.819436 8.418482 9.412659 4.266812 7.215969 7.829516 8.959551 9.355224 6.237978 1.812764 1.806515 0.000000 6.934854 8.027452 9.286700 4.795681 2.131624 7.259756 6.585461 7.478251 5.147278 7.429132 8.693925 5.092625 4.183943 9.540145 4.094444 2.854169 2.765024 5.040282 1.106862 6.800338 7.303674 6.866524 8.522940 6.085056 4.703905 9.401041 9.439232 10.595874 2.358456 4.292456 5.515337 5.909834 0.000000 6.978570 8.362321 9.367483 4.852651 2.134689 7.666833 6.669027 8.051388 5.216837 7.760401 9.004612 5.152885 4.233041 10.050405 4.132922 2.874479 2.786987 4.718725 1.107070 7.366115 7.174665 7.653351 9.145552 6.144846 4.739786 9.936947 10.121305 11.041247 2.340030 3.950016 4.858183 5.705538 1.810340 0.000000 8.171336 9.542308 10.208707 4.735986 2.048424 8.397519 7.639157 8.860516 6.124553 8.846128 9.714012 5.732483 5.360530 10.565691 4.461917 3.951695 3.329785 4.448478 1.099845 7.874736 8.181014 8.340818 9.923881 6.600838 6.034513 10.289921 10.593170 11.604000 3.646597 3.451927 4.920082 5.207023 1.804885 1.805012 0.000000 0.6268607 0.1993920 0.1627478 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9376 LenP2D= 30236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 216 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -917.640772412292 -917.582388816622 0.058383595670 -917.866699066528 -0.284310249906 -917.874819572579 -0.008120506051 -917.994297706455 -0.119478133876 -918.000982394483 -0.006684688028 -918.002380347596 -0.001397953113 -918.002561331660 -0.000180984064 -918.002581705921 -0.000020374261 -918.002698843012 -0.000117137091 -918.002698958434 -0.000000115421 -918.002699156963 -0.000000198529 -918.002699282884 -0.000000125921 -918.002699311736 -0.000000028852 -918.002699314430 -0.000000002693 -918.002699314453 -0.000000000024 -918.002699314459 -0.000000000005 -918.002699314480 -0.000000000021 -918.002699314 18 9.152525309244e+02 -5.038582933280e+03 1.759050801209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49273190e+00 1.00463121e+00 -9.43170761e-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 8 8 8 8 8 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 0.005348058 -0.014251704 0.025152134 -0.014433344 -0.030242892 0.006154072 -0.017272042 -0.002731615 0.041137686 0.009841970 0.020885985 -0.030950078 0.024647121 0.026599625 -0.005564626 0.004906339 0.023506799 -0.008308792 0.026960664 0.012462071 0.008225244 -0.000585335 0.003781954 -0.009185274 -0.016494064 -0.011966637 0.000171634 -0.008409611 -0.002611344 -0.013547157 0.001172668 0.012887547 -0.023923655 -0.002637922 0.001442463 0.001162238 0.001324151 -0.007335995 -0.000415128 -0.006661115 0.001560802 0.003756111 -0.011377572 0.002924634 0.006025522 -0.015261457 -0.009506003 0.002834117 -0.000632308 -0.026804482 0.001790353 0.009024870 0.006479754 0.011324475 0.018843141 -0.008155404 -0.003075019 0.006412910 -0.001007725 -0.001768658 -0.008827807 0.003782975 0.002606266 -0.000458335 -0.002775839 -0.006999512 -0.003992250 -0.002905976 -0.004900585 0.000450012 0.007008166 -0.000517890 -0.006630043 -0.001113210 0.002596447 0.005762304 0.004347627 -0.006084837 0.000247523 -0.000391476 -0.010268153 -0.003676884 0.003109757 0.001661822 0.006515930 -0.002140847 -0.001181363 0.005323853 -0.004396525 0.006060141 -0.005490417 0.002591272 0.008474689 0.001853048 0.003347431 -0.004207950 -0.005780282 -0.006745155 -0.002131335 -0.004348850 -0.006492670 0.005250941 0.004335077 0.004856636 -0.001353882 0.041137686 0.011157069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.030122468412 -918.030156145521 -0.000033677110 -918.030349494873 -0.000193349352 -918.030348456187 0.000001038686 -918.030350113110 -0.000001656922 -918.030350161271 -0.000000048161 -918.030350203758 -0.000000042487 -918.030350204800 -0.000000001042 -918.030350205141 -0.000000000341 -918.030350205208 -0.000000000067 -918.030350205180 0.000000000028 -918.030350205 11 9.137551503526e+02 -4.974130528986e+03 1.727959723464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808696 -18.805154 -18.783392 -18.777680 -18.764228 -10.034689 -10.011742 -9.976217 -9.973960 -9.968076 -9.961649 -9.944392 -9.940944 -9.938701 -9.922639 -9.918203 -9.915793 -9.912172 -9.910098 -1.011679 -0.982314 -0.974191 -0.953765 -0.945759 -0.788186 -0.762109 -0.714664 -0.693314 -0.690580 -0.672739 -0.642425 -0.621568 -0.594784 -0.559878 -0.541274 -0.516952 -0.498573 -0.490275 -0.466536 -0.463441 -0.449042 -0.438241 -0.425102 -0.424508 -0.416458 -0.406282 -0.404211 -0.401206 -0.397583 -0.388099 -0.386145 -0.379170 -0.369507 -0.364134 -0.360095 -0.351832 -0.337981 -0.336820 -0.327804 -0.319288 -0.308712 -0.303853 -0.287389 -0.280549 -0.258548 -0.246221 -0.230876 -0.224365 -0.214350 -0.191459 -0.085849 -0.051728 -0.042784 -0.034267 0.021304 0.034384 0.054165 0.062398 0.073384 0.080049 0.082595 0.089552 0.101009 0.103004 0.118261 0.123752 0.131194 0.134805 0.138366 0.144441 0.149186 0.157784 0.159783 0.162928 0.172178 0.175072 0.178468 0.185383 0.188105 0.191089 0.199156 0.210371 0.211158 0.222152 0.229871 0.232693 0.241441 0.254090 0.257287 0.262342 0.269128 0.274256 0.281079 0.290049 0.295009 0.303538 0.309360 0.309767 0.323818 0.326815 0.330944 0.346395 0.352954 0.362539 0.371963 0.377471 0.380612 0.388358 0.394374 0.404948 0.410077 0.415123 0.420685 0.427135 0.438074 0.440519 0.445470 0.467791 0.474740 0.476209 0.488693 0.493544 0.519221 0.529899 0.540315 0.562835 0.581301 0.592003 0.606791 0.630421 0.635997 0.646595 0.690029 0.703862 0.720921 0.723121 0.753041 0.764188 0.770072 0.775467 0.783421 0.808102 0.831452 0.841007 0.852301 0.863564 0.869837 0.881465 0.892559 0.906565 0.931602 0.957302 0.963556 0.979771 0.984863 1.012282 1.027844 1.035879 1.046550 1.052055 1.059708 1.065815 1.072421 1.091521 1.103838 1.127715 1.133035 1.150441 1.160124 1.191729 1.205106 1.207582 1.258947 1.292649 1.309204 1.355000 1.381120 1.453355 1.621246 1.668612 1.740998 1.743994 1.793574 22.282162 22.392714 22.417351 22.504552 22.520618 22.535890 22.564311 22.584953 22.604639 22.626242 22.648048 22.670774 22.715492 22.785123 41.500196 41.512056 41.538651 41.549690 41.557153 29.115461 29.116489 29.117323 29.116944 29.116921 15.957128 15.956836 15.957714 15.956060 15.956039 15.958292 15.955725 15.955526 15.958579 15.954198 15.954586 15.954319 15.953366 15.954392 2.461070 2.500373 2.641310 2.580967 2.735863 1.583318 1.579740 1.674826 1.508156 1.663731 1.660815 1.663046 1.630559 1.650591 1.481764 1.770947 1.639976 1.467038 1.479921 1.653002 1.350706 1.490344 1.377559 1.299021 1.292375 1.456025 1.396078 1.278625 1.213212 1.527641 1.639046 1.450725 1.354789 1.396787 1.741658 1.654781 1.358411 1.506249 1.422401 1.773817 1.672180 2.205858 2.013359 1.932051 1.590102 2.367013 1.912196 2.398151 2.152872 1.803980 1.856651 2.060256 2.097188 1.639267 1.693722 1.976159 2.068470 1.907268 1.242632 1.213617 1.524566 1.334707 1.400436 1.467983 1.539192 1.654919 1.466600 1.412295 1.243624 1.246226 1.572361 1.440062 1.165083 1.456913 1.719852 1.316064 1.329411 1.738684 1.261364 1.508859 1.412001 1.628075 1.283473 1.548142 1.633073 1.768100 2.032630 1.275979 1.270229 1.382941 1.431939 1.453112 1.401050 1.773920 2.062055 2.009507 2.156335 1.712512 2.178598 1.795975 1.555485 1.728639 1.512516 2.206967 1.800047 1.860358 1.553528 2.116550 2.419609 1.742954 2.315287 2.112472 2.039723 1.499282 2.045300 1.717818 1.993533 2.180076 1.991939 2.394453 2.085136 2.327415 2.229221 2.134988 2.348932 2.056767 2.255891 2.323015 2.788448 2.383128 2.265407 2.446818 2.271154 2.273184 2.240902 2.463724 2.597430 2.574757 2.661844 2.735279 2.481092 2.627759 2.688982 2.698117 2.756466 2.800933 2.716422 2.815908 2.823271 2.934921 2.852763 2.727302 2.803550 2.876920 2.947988 2.832280 2.885495 2.586491 2.769363 2.770746 2.713919 2.808688 2.722687 2.712978 2.782137 2.851065 2.811425 2.749351 3.021438 2.710286 2.824200 2.844716 2.752043 2.853029 2.864444 2.825085 3.067448 2.871245 3.000390 5.085368 5.080533 5.399569 5.269168 5.353034 57.409707 57.410069 57.407544 57.390232 57.392657 57.411905 57.408136 57.401033 57.385823 57.402059 57.380719 57.394217 57.398839 57.384093 105.848687 105.845157 105.841986 105.841813 105.841381 9.137551503526D+02 PT4856.500S 2017-08-31T17:19:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O 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 -0.178528 -0.184535 -0.170618 -0.271757 -0.222439 -0.238636 -0.251572 -0.593787 0.522324 0.174862 0.197697 -0.574217 -0.466346 -0.786333 0.264866 -0.346339 0.187473 -0.530486 -0.564662 0.282750 0.280986 0.284494 0.271724 0.255946 0.274160 0.241229 0.241090 0.263898 0.256482 0.229963 0.212096 0.235368 0.225769 0.223749 0.253331 0.00000 -10.03469 -10.01174 -9.97622 -9.97396 -9.96808 -9.96165 -9.94439 -9.94094 -9.93870 -9.92264 -9.91820 -9.91579 -9.91217 -9.91010 -1.01168 -0.98231 -0.97419 -0.95377 -0.94576 -0.78819 -0.76211 -0.71466 -0.69331 -0.69058 -0.67274 -0.64243 -0.62157 -0.59478 -0.55988 -0.54127 -0.51695 -0.49857 -0.49027 -0.46654 -0.46344 -0.44904 -0.43824 -0.42510 -0.42451 -0.41646 -0.40628 -0.40421 -0.40121 -0.39758 -0.38810 -0.38614 -0.37917 -0.36951 -0.36413 -0.36010 -0.35183 -0.33798 -0.33682 -0.32780 -0.31929 -0.30871 -0.30385 -0.28739 -0.28055 -0.25855 -0.24622 -0.23088 -0.22436 -0.21435 -0.19146 -0.08585 -0.05173 -0.04278 -0.03427 0.02130 0.03438 0.05416 0.06240 0.07338 0.08005 0.08260 0.08955 0.10101 0.10300 0.11826 0.12375 0.13119 0.13480 0.13837 0.14444 0.14919 0.15778 0.15978 0.16293 0.17218 0.17507 0.17847 0.18538 0.18811 0.19109 0.19916 0.21037 0.21116 0.22215 0.22987 0.23269 0.24144 0.25409 0.25729 0.26234 0.26913 0.27426 0.28108 0.29005 0.29501 0.30354 0.30936 0.30977 0.32382 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13245 0.85922 0.95637 0.90128 1.15066 1.08367 1.16875 0.34471 0.27716 0.34236 1.13255 0.85913 0.98124 0.84478 1.06257 1.06395 1.24728 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0.81396 0.76547 0.34191 0.90913 0.80059 0.83310 -0.04493 -0.02054 0.20319 1.17431 0.81408 0.74573 0.53459 0.91622 0.91929 0.80183 0.03678 0.10176 0.28013 1.17442 0.81394 0.76975 0.33569 0.75847 0.94992 0.83253 -0.01467 -0.03878 0.20612 1.17438 0.81432 0.74865 0.68957 0.77245 0.96908 0.88506 0.10622 0.20068 0.16017 1.17435 0.81430 0.74850 0.68838 0.91194 0.75779 0.96367 0.19720 0.09279 0.18738 0.51072 0.21569 0.50673 0.20649 0.50566 0.21974 0.50724 0.22900 0.51134 0.23136 0.51212 0.21845 0.50046 0.24930 0.50727 0.25499 0.50426 0.23191 0.51516 0.24235 0.50915 0.23169 0.51260 0.27414 0.51420 0.25580 0.51124 0.26112 0.51154 0.26420 0.51296 0.24225 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 O O O O O 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 -0.216620 -0.194261 -0.191356 -0.293619 -0.281246 -0.218350 -0.239198 -0.568093 0.485706 0.191241 0.203868 -0.541660 -0.432782 -0.777210 0.223728 -0.324721 0.212605 -0.520568 -0.536315 0.273590 0.286780 0.274598 0.263756 0.257306 0.269431 0.250234 0.237743 0.263832 0.242488 0.259157 0.213258 0.229996 0.227642 0.224253 0.244788 0.00000 1.75926693e+00 7.48521850e-01 -1.35543303e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4716 1.9026 -3.4452 5.9569 -102.3409 -115.3755 -112.8351 -21.1611 17.4202 0.8164 7.8429 -5.1917 -2.6512 -21.1611 17.4202 0.8164 142.6110 13.9050 -18.0174 71.8832 13.5643 -43.8465 0.6783 -6.7525 -11.3018 30.1965 -5650.1334 -1882.8574 -432.9151 -251.6632 55.9420 -136.5429 -18.9986 -101.2787 4.4450 -1335.3901 -1112.0228 -389.6902 -12.6206 18.6900 22.8735 0 -918.0303502 5.757E-9 2.005E-5 5.8309997,-3.859876,-1.9711237,-15.7327487,12.95152,0.6069578 C01 [X(C14H16O5)] 1.7592669 0.7485218 -1.355433 @ -0.000021540 -0.000003916 0.000016231 0.000006784 0.000018690 0.000007430 0.000013204 0.000010756 -0.000000857 0.000037174 0.000013550 0.000049817 0.000044801 -0.000006116 0.000018692 -0.000056888 -0.000021606 -0.000046533 0.000072469 0.000002225 0.000033718 0.000021171 0.000030525 0.000004481 -0.000032697 -0.000037298 -0.000008053 -0.000005866 -0.000009387 0.000008109 -0.000008175 0.000009706 -0.000019147 0.000032730 0.000021759 -0.000002887 0.000009342 0.000019950 -0.000000247 -0.000006717 -0.000008663 0.000038065 -0.000016005 0.000008749 -0.000018005 0.000002801 0.000004751 0.000006157 -0.000054953 -0.000039008 -0.000009021 -0.000055211 -0.000019440 -0.000053744 0.000000585 0.000010598 -0.000015174 0.000003892 0.000006318 0.000008102 -0.000006927 -0.000001019 -0.000006571 0.000002131 -0.000000790 0.000009606 0.000000409 -0.000005818 0.000003519 0.000000739 -0.000004739 -0.000001468 -0.000008441 0.000006227 0.000007833 0.000001800 0.000000794 -0.000010313 0.000003100 0.000002507 -0.000000293 0.000008791 0.000000452 -0.000007839 0.000004015 0.000008274 -0.000000779 0.000004420 -0.000000054 0.000000395 0.000002390 0.000010398 -0.000005587 0.000015323 -0.000006791 -0.000010190 -0.000006456 -0.000010429 0.000004484 0.000000459 -0.000005553 0.000000111 -0.000008654 -0.000005603 -0.000000039 248.14679999999987 AuxInfo=1/0/N:14,19,18,13,16,12,8,11,9,6,17,15,10,7,3,2,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1OOCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s1s2s8;s3s6;s9;s9;s11;s4s12;s13;s5s15s16;s4;s5;s6;s7;s8;s8;s12;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000155726 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:14,19,18,13,16,12,8,11,9,6,17,15,10,7,3,2,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1OOCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s1s2s8;s3s6;s9;s9;s11;s4s12;s13;s5s15s16;s4;s5;s6;s7;s8;s8;s12;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22770.inp" -scrdir="/scratch/" chk=000155726-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 000155726 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 16 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000028 0.076710 0.029153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.257477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.3853287661 222 520 222 70 70 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 35 35 35 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 0 248.14679999999987 AuxInfo=1/0/N:14,19,18,13,16,12,8,11,9,6,17,15,10,7,3,2,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1OOCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s1s2s8;s3s6;s9;s9;s11;s4s12;s13;s5s15s16;s4;s5;s6;s7;s8;s8;s12;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320440 0.000000 3.509461 4.806376 0.000000 6.162793 8.095305 6.588494 0.000000 6.501706 8.110237 8.227728 2.852885 0.000000 2.438717 3.662243 2.452427 5.363259 6.524383 0.000000 1.491494 3.570992 2.843338 4.914707 5.774228 1.565695 0.000000 2.402728 2.498714 3.444746 6.511115 7.176330 1.554407 2.457641 0.000000 2.475429 4.466089 4.187575 3.712296 4.253900 2.587644 1.522427 3.401824 0.000000 1.407199 1.239903 3.825990 6.971422 7.258222 2.455737 2.391689 1.534260 3.384214 0.000000 3.384480 4.468550 1.257935 6.180591 7.762641 1.543047 2.586924 2.564232 3.819912 3.399285 0.000000 3.790718 5.797483 4.560442 2.391686 3.705749 3.204781 2.529129 4.348387 1.417265 4.651350 4.180280 0.000000 2.811628 4.428898 5.404720 4.237276 3.771511 3.646039 2.572010 3.972953 1.410561 3.619244 5.022454 2.434403 0.000000 4.750627 5.420773 2.433184 6.867488 8.636250 2.603624 3.971116 3.274291 5.021711 4.463572 1.522607 5.179226 6.207765 0.000000 4.939903 6.846803 5.959573 1.404624 2.414174 4.504800 3.841548 5.503242 2.467145 5.778401 5.544846 1.408548 2.836624 6.432351 0.000000 4.224223 5.721682 6.630972 3.768915 2.491877 4.826029 3.863562 5.204832 2.449539 4.974495 6.206488 2.807320 1.413788 7.289957 2.453315 0.000000 5.118150 6.813076 6.881332 2.506923 1.405439 5.186517 4.372461 5.865440 2.850768 5.912707 6.438674 2.449924 2.459275 7.398324 1.431902 1.413451 0.000000 7.253249 9.278419 7.744249 1.479113 2.925586 6.713316 6.080289 7.873124 4.829142 8.191840 7.478766 3.593668 5.165375 8.228307 2.473102 4.459139 3.111671 0.000000 7.102937 8.460494 9.280919 4.317501 1.465981 7.448465 6.639824 7.862829 5.140034 7.780519 8.798543 4.902397 4.291852 9.712039 3.750949 2.879173 2.453854 4.284587 0.000000 3.303699 4.504749 3.197194 4.677921 5.997338 1.104851 2.209815 2.197226 2.616594 3.320964 2.154174 2.826869 3.697896 2.740683 3.975731 4.634016 4.756606 6.105479 7.000079 0.000000 2.075176 4.238493 2.336218 5.103294 6.259093 2.195650 1.104687 3.290034 2.186749 3.140789 2.567470 2.833262 3.317149 4.053799 4.181020 4.520718 4.883610 6.140367 7.215768 2.869079 0.000000 3.034636 2.900723 4.434870 6.381463 6.786157 2.216476 3.044368 1.104734 3.537424 2.151992 3.436454 4.421557 3.862176 3.920094 5.369792 4.909878 5.574552 7.768031 7.372904 2.376949 4.036457 0.000000 3.228852 2.772383 3.531097 7.439948 8.240699 2.250255 3.369274 1.102325 4.455228 2.163879 2.649058 5.322833 5.071452 2.972325 6.513339 6.304921 6.941093 8.829654 8.937751 2.873847 4.017893 1.779118 0.000000 4.195690 6.224634 4.042810 2.546722 4.553683 3.124101 2.750029 4.517373 2.198887 5.012418 3.723775 1.096536 3.441155 4.605234 2.140580 3.903113 3.426045 3.760038 5.852008 2.691305 2.765684 4.738390 5.353122 0.000000 2.419304 3.673842 5.577590 5.330368 4.663021 3.872620 2.791417 3.826779 2.171517 3.108154 5.243350 3.427634 1.093368 6.474250 3.929678 2.176677 3.446328 6.232270 4.937293 4.157635 3.573915 3.747249 4.875299 4.352768 0.000000 5.353445 6.273670 2.993639 6.327480 8.344697 3.025567 4.320565 3.965463 5.115102 5.222655 2.151473 4.967403 6.375236 1.108313 6.106469 7.303364 7.199711 7.669364 9.514966 2.785110 4.368559 4.441497 3.850094 4.249909 6.812929 0.000000 4.888103 5.152203 3.281188 7.220291 8.755199 2.753905 4.284601 2.939320 5.257771 4.307654 2.194821 5.533253 6.287480 1.104019 6.713840 7.349955 7.544452 8.646224 9.734076 2.793289 4.618196 3.383805 2.444840 5.118469 6.475007 1.778780 0.000000 5.402302 5.943022 2.598921 7.798216 9.651467 3.516124 4.750273 4.072150 5.929052 5.102077 2.166930 6.108425 7.130528 1.101045 7.397337 8.266469 8.395728 9.110136 10.742256 3.802546 4.658180 4.821312 3.580591 5.469361 7.336265 1.788306 1.808045 0.000000 4.829899 6.039055 7.558540 4.676318 2.763821 5.704180 4.735587 5.866719 3.431900 5.483359 7.132613 3.901298 2.165857 8.219427 3.450317 1.094093 2.179765 5.195348 2.552784 5.562361 5.425856 5.481326 6.950956 4.997164 2.488653 8.288963 8.203529 9.195421 0.000000 7.643796 9.561660 8.530918 2.137988 2.264290 7.283193 6.599441 8.298393 5.214293 8.546877 8.203838 4.138840 5.264080 8.977317 2.812616 4.296220 2.931250 1.101560 3.455887 6.666591 6.781624 8.079266 9.300618 4.530481 6.291136 8.464237 9.301868 9.909907 4.835630 0.000000 7.087518 9.236182 7.555845 2.132961 3.400086 6.790057 5.965230 8.003377 4.798395 8.165916 7.467927 3.656764 5.161804 8.357318 2.761630 4.572092 3.393650 1.107205 4.670496 6.338924 5.860908 8.028829 8.967499 3.790019 6.176259 7.866801 8.875144 9.170571 5.311424 1.809976 0.000000 8.079486 10.101959 8.190390 2.055685 3.857143 7.284702 6.812137 8.517894 5.663795 8.971860 7.911912 4.329105 6.133697 8.509958 3.340158 5.484062 4.115605 1.100584 5.185685 6.595213 6.819435 8.418482 9.412659 4.266811 7.215968 7.829516 8.959550 9.355224 6.237977 1.812763 1.806515 0.000000 6.934853 8.027451 9.286700 4.795681 2.131624 7.259756 6.585461 7.478251 5.147278 7.429132 8.693925 5.092626 4.183943 9.540144 4.094444 2.854170 2.765023 5.040282 1.106862 6.800338 7.303673 6.866524 8.522939 6.085056 4.703905 9.401041 9.439232 10.595873 2.358456 4.292456 5.515337 5.909833 0.000000 6.978570 8.362321 9.367483 4.852650 2.134688 7.666832 6.669026 8.051388 5.216837 7.760401 9.004613 5.152886 4.233041 10.050405 4.132922 2.874480 2.786987 4.718725 1.107071 7.366116 7.174665 7.653351 9.145552 6.144845 4.739786 9.936947 10.121305 11.041247 2.340030 3.950016 4.858183 5.705537 1.810341 0.000000 8.171337 9.542308 10.208708 4.735985 2.048424 8.397519 7.639157 8.860516 6.124553 8.846128 9.714012 5.732484 5.360531 10.565690 4.461917 3.951696 3.329785 4.448478 1.099846 7.874737 8.181014 8.340819 9.923881 6.600838 6.034513 10.289921 10.593170 11.604001 3.646598 3.451926 4.920081 5.207022 1.804886 1.805012 0.000000 C14H16O5 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 0 248.14679999999987 AuxInfo=1/0/N:14,19,18,13,16,12,8,11,9,6,17,15,10,7,3,2,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1OOCCCC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s1s2s8;s3s6;s9;s9;s11;s4s12;s13;s5s15s16;s4;s5;s6;s7;s8;s8;s12;s13;s14;s14;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6268608 0.1993920 0.1627478 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= 10731 NPrTT= 55062 LenC2= 9376 LenP2D= 30236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -917.680348577984 -917.781568400525 -0.101219822541 -917.862697514648 -0.081129114124 -917.343523231549 0.519174283099 -917.991150127450 -0.647626895901 -918.025617027497 -0.034466900047 -918.029851573838 -0.004234546341 -918.030210189312 -0.000358615474 -918.030239434292 -0.000029244979 -918.030245163663 -0.000005729371 -918.030353760089 -0.000108596426 -918.030354109938 -0.000000349849 -918.030354105163 0.000000004775 -918.030354244728 -0.000000139565 -918.030354252817 -0.000000008089 -918.030354253438 -0.000000000621 -918.030354253481 -0.000000000043 -918.030354253503 -0.000000000022 -918.030354254 18 9.137550888830e+02 -4.974130419897e+03 1.727959647994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.31D+02 8.46D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.04D+02 2.13D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.10D-01 5.40D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.62D-04 9.82D-04. 78 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.22D-08 1.70D-05. 6 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.00D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 9.54D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.508 -4.194 175.119 -3.513 -1.809 112.023 342.419 -24.844 331.125 -23.108 -4.848 208.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2562.100S 2017-08-31T17:30:31.000+02:00 -18.80871 -18.80515 -18.78339 -18.77768 -18.76423 -10.03469 -10.01174 -9.97622 -9.97396 -9.96808 -9.96165 -9.94439 -9.94094 -9.93870 -9.92264 -9.91820 -9.91579 -9.91217 -9.91010 -1.01168 -0.98231 -0.97419 -0.95377 -0.94576 -0.78819 -0.76211 -0.71466 -0.69331 -0.69058 -0.67274 -0.64243 -0.62157 -0.59479 -0.55988 -0.54128 -0.51695 -0.49857 -0.49027 -0.46654 -0.46344 -0.44904 -0.43824 -0.42510 -0.42451 -0.41646 -0.40628 -0.40421 -0.40121 -0.39758 -0.38810 -0.38614 -0.37917 -0.36951 -0.36413 -0.36010 -0.35183 -0.33798 -0.33682 -0.32781 -0.31929 -0.30871 -0.30385 -0.28739 -0.28055 -0.25855 -0.24622 -0.23088 -0.22437 -0.21435 -0.19146 -0.08585 -0.05173 -0.04278 -0.03427 0.02130 0.03437 0.05416 0.06239 0.07338 0.08005 0.08260 0.08955 0.10101 0.10300 0.11826 0.12375 0.13118 0.13480 0.13837 0.14444 0.14918 0.15779 0.15977 0.16293 0.17217 0.17508 0.17847 0.18538 0.18811 0.19108 0.19913 0.21037 0.21116 0.22215 0.22986 0.23268 0.24144 0.25409 0.25729 0.26234 0.26911 0.27423 0.28108 0.29004 0.29500 0.30353 0.30935 0.30976 0.32382 0.32681 0.33093 0.34640 0.35296 0.36254 0.37197 0.37746 0.38060 0.38835 0.39438 0.40494 0.41008 0.41512 0.42069 0.42713 0.43807 0.44051 0.44547 0.46778 0.47474 0.47622 0.48870 0.49354 0.51923 0.52990 0.54032 0.56282 0.58129 0.59200 0.60679 0.63042 0.63600 0.64661 0.69003 0.70385 0.72092 0.72312 0.75304 0.76418 0.77007 0.77546 0.78342 0.80809 0.83146 0.84100 0.85230 0.86358 0.86983 0.88147 0.89256 0.90656 0.93160 0.95731 0.96354 0.97977 0.98486 1.01227 1.02785 1.03587 1.04654 1.05206 1.05971 1.06582 1.07242 1.09152 1.10384 1.12771 1.13303 1.15043 1.16012 1.19172 1.20511 1.20757 1.25895 1.29265 1.30919 1.35497 1.38111 1.45335 1.62125 1.66861 1.74100 1.74398 1.79357 22.28216 22.39271 22.41735 22.50455 22.52062 22.53589 22.56431 22.58495 22.60464 22.62624 22.64805 22.67077 22.71549 22.78512 41.50019 41.51205 41.53865 41.54969 41.55715 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 O O O O O 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 -0.216551 -0.194247 -0.191352 -0.293612 -0.281249 -0.218350 -0.239382 -0.568029 0.485762 0.191189 0.203881 -0.541673 -0.432818 -0.777209 0.223675 -0.324666 0.212616 -0.520525 -0.536299 0.273594 0.286801 0.274589 0.263743 0.257325 0.269466 0.250236 0.237741 0.263830 0.242470 0.259145 0.213247 0.229987 0.227638 0.224251 0.244779 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 O O O O O C C C C C C C C C C C C C C -0.216551 -0.194247 -0.191352 -0.293612 -0.281249 0.055243 0.047420 -0.029696 0.485762 0.191189 0.203881 -0.284348 -0.163352 -0.025402 0.223675 -0.082196 0.212616 0.181854 0.160369 0.00000 -1.70383895e+00 7.40063470e-01 1.42882574e+00 2.17507602e+02 -4.19439856e+00 1.75119398e+02 -3.51337107e+00 -1.80850926e+00 1.12023005e+02 -6.8233 0.0007 0.0008 0.0009 5.4856 7.2583 18.2832 28.7998 44.7801 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3780 28.4668 44.7768 53.2618 71.1193 73.2926 98.6610 107.3147 123.5540 142.7831 170.6999 183.6148 204.0688 220.5965 241.9374 255.6104 285.1282 310.5725 330.6680 347.5367 400.0284 452.7493 465.7672 489.7571 504.7344 534.1310 553.0847 576.0483 595.3889 629.1770 667.7669 710.8637 720.3866 733.0208 756.8243 795.3849 807.0413 822.8071 869.4206 897.9922 925.1824 944.0468 949.1332 965.4212 982.4645 989.3517 1002.0196 1023.7334 1062.3033 1109.3218 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