Gaussian 09 GINC-KIMIK2020 CBGUSER 000239461 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.14619999999985 0 1 AuxInfo=1/0/N:19,20,17,18,12,13,10,14,7,11,9,15,16,8,5,6,2,1,3,4/E:(1,2)(3,4)(12,13)(15,16)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOOO1O1C3CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s1;s7s9;s2s9;s7;s11s12;s1s2;s3s5;s4s6;s15;s16;s17;s18;s8;s10;s12;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22484.inp" -scrdir="/scratch/" chk=000239461.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239461 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 16 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 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 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 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 2 3 3 4 4 5 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 9 14 11 14 8 15 8 16 15 16 8 10 12 21 10 11 22 13 13 23 24 25 26 17 18 19 27 28 20 29 30 31 32 33 34 35 36 1.3898 1.4645 1.386 1.4676 1.4567 1.3895 1.4404 1.3956 1.2048 1.2023 1.5037 1.4214 1.3934 1.1126 1.3737 1.4301 1.0894 1.3763 1.4147 1.0935 1.0859 1.0979 1.098 1.502 1.5025 1.522 1.1137 1.1133 1.5219 1.1132 1.1135 1.1004 1.0966 1.0978 1.0979 1.0969 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 11 8 8 8 8 10 3 3 3 4 4 7 1 1 10 7 7 9 2 2 9 7 7 13 11 11 12 1 1 1 2 2 25 3 3 5 4 4 6 15 15 15 19 19 27 16 16 16 20 20 29 17 17 17 31 31 32 18 18 18 34 34 35 1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 14 15 16 10 12 12 4 7 21 7 21 21 10 11 11 9 22 22 9 13 13 13 23 23 12 24 24 2 25 26 25 26 26 5 17 17 6 18 18 19 27 28 27 28 28 20 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 106.0592 106.1278 118.5155 119.3874 116.884 120.953 122.1568 102.3239 108.4721 110.2332 107.0936 111.1484 116.5673 127.8811 109.8553 122.2635 115.6384 121.9034 122.4549 109.8763 127.9955 122.1281 121.7907 119.2014 119.0077 116.0195 122.39 121.5903 108.0813 107.9573 107.9587 107.7967 107.7979 116.9612 120.855 107.9604 131.184 121.4171 107.2822 131.3007 110.8206 108.1732 110.3213 110.7996 110.9745 105.5927 110.7774 110.4279 108.2399 110.9541 110.8335 105.449 111.4754 111.103 111.78 107.6144 107.0905 107.553 111.8263 111.1014 111.549 107.4882 107.0555 107.5878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 14 14 11 11 11 15 15 15 8 8 16 16 16 8 8 10 10 10 12 12 12 8 8 12 12 8 8 10 10 1 1 11 11 1 1 10 10 2 2 9 9 7 7 23 23 3 3 3 5 5 5 4 4 4 6 6 6 15 15 15 27 27 27 28 28 28 16 16 16 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 14 14 14 11 11 14 14 14 8 8 8 15 15 8 8 8 16 16 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 11 2 25 26 9 13 1 25 26 4 7 21 5 17 3 7 21 6 18 3 4 21 3 4 21 9 22 9 22 13 23 13 23 7 22 7 22 2 13 2 13 12 24 12 24 11 24 11 24 19 27 28 19 27 28 20 29 30 20 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -179.9926 0.0074 0.0486 116.3949 -116.2998 0.092 -179.7949 -0.0869 -116.5376 116.3661 -140.4773 106.5563 -22.1761 -6.0422 174.2216 83.8382 -162.1773 -33.8123 3.6825 -176.3219 -97.6571 152.5782 27.4229 81.4534 -28.3114 -153.4666 179.6229 0.2658 0.524 -178.8332 -179.7439 0.4394 -0.681 179.5023 179.891 -0.7558 -0.109 179.2442 -0.0647 179.8301 179.9353 -0.17 179.9156 0.0735 0.0412 -179.8009 0.3721 -179.7844 -179.8108 0.0326 140.9349 -97.418 17.6223 -38.7642 82.8829 -162.0768 -141.9864 -18.6553 96.308 38.0086 161.3396 -83.697 53.6381 173.6641 -66.1821 -66.4541 53.5719 173.7257 176.5735 -63.4005 56.7533 66.2966 -173.6019 -53.5612 -56.7306 63.371 -176.5884 -173.5334 -53.4319 66.6088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9984 LenP2D= 31578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.87D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00073 0.00208 0.00471 0.00626 0.00722 0.00876 0.01216 0.01520 0.01806 0.01841 0.01954 0.02021 0.02040 0.02066 0.02162 0.02190 0.02238 0.02368 0.03707 0.03890 0.04691 0.05101 0.05153 0.05333 0.05610 0.05621 0.05661 0.05663 0.06560 0.07359 0.08518 0.08879 0.09658 0.09818 0.10195 0.11541 0.11796 0.13212 0.13280 0.15242 0.15841 0.15940 0.15995 0.16004 0.16009 0.16034 0.16054 0.16220 0.19482 0.20116 0.21190 0.21853 0.22055 0.22570 0.23469 0.23797 0.24589 0.24720 0.24966 0.25075 0.25540 0.25983 0.26357 0.27411 0.28632 0.30209 0.30247 0.31989 0.32133 0.32230 0.32255 0.32276 0.32425 0.32530 0.33424 0.33665 0.33702 0.33739 0.33914 0.33930 0.33977 0.34044 0.34169 0.34396 0.34831 0.35106 0.35309 0.35643 0.38748 0.38950 0.40497 0.42577 0.43643 0.44958 0.45213 0.46165 0.47569 0.48468 0.49703 0.92343 1.01990 RFO step: Lambda=-1.15397698D-08. 1 2 3 0.00098815 0.00000124 0.00000000 0.00000150 0.00000116 0.00000116 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 A62 A63 A64 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 2.67911 2.80919 2.67489 2.81543 2.84347 2.66164 2.75324 2.68518 2.36326 2.35391 2.84834 2.69587 2.67539 2.08797 2.63391 2.66848 2.06656 2.64057 2.68322 2.06534 2.06469 2.08880 2.08186 2.86924 2.86567 2.90847 2.09388 2.08950 2.90800 2.09046 2.09351 2.08419 2.08652 2.08567 2.08523 2.08613 2.08460 1.84004 1.83870 2.02268 2.02826 2.05118 2.11749 2.11413 1.82393 1.94073 1.86329 1.91431 1.93663 1.97838 2.22532 1.92652 2.13123 2.03743 2.11574 2.12978 1.92920 2.22722 2.12665 2.11654 2.07647 2.09009 2.04039 2.11791 2.12488 1.87857 1.90452 1.90318 1.90061 1.90129 1.97338 2.14681 1.92138 2.21499 2.14207 1.91353 2.22758 1.96864 1.86932 1.88738 1.93481 1.95161 1.84599 1.96900 1.88555 1.87287 1.94914 1.93837 1.84272 1.93502 1.92424 1.93971 1.89582 1.87571 1.89179 1.93953 1.92376 1.93754 1.89205 1.87504 1.89430 -3.06828 0.08914 -0.13965 1.92030 -2.19968 -0.08573 3.07268 0.13842 -1.92405 2.19968 -2.48769 1.73150 -0.43463 -0.13451 3.01057 1.32931 -2.87195 -0.67277 0.05091 -3.08928 -1.58471 2.68984 0.51465 1.52735 -0.48130 -2.65648 3.11330 -0.00589 0.00119 -3.11801 -3.11304 0.04314 -0.00205 -3.12906 -3.12284 -0.00384 0.00124 3.12024 -0.00207 3.12384 -3.12884 -0.00293 3.12506 -0.01929 0.00200 3.14085 0.00043 -3.13841 3.12732 -0.01151 2.96331 -1.18649 0.79581 -0.17464 1.95875 -2.34214 -3.02284 -0.85959 1.11979 0.12024 2.28349 -2.02032 0.99761 3.09769 -1.08740 -1.09853 1.00156 3.09964 3.12937 -1.05373 1.04436 1.07174 -3.11347 -1.01397 -1.05604 1.04194 3.14144 -3.10796 -1.00999 1.08951 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 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 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00002 0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 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0.00049 -0.00007 -0.00007 -0.00001 -0.00047 0.00046 0.00000 -0.00049 -0.00045 0.00006 0.00009 -0.00004 -0.00007 -0.00006 -0.00009 0.00022 0.00024 0.00027 0.00030 0.00033 0.00035 0.00014 0.00009 0.00015 0.00015 0.00010 0.00015 -0.00005 -0.00005 -0.00005 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 0.00017 0.00018 0.00017 0.00021 0.00021 0.00020 0.00020 0.00020 0.00019 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00006 0.00005 0.00001 0.00008 -0.00003 0.00004 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 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0.00012 0.00010 0.00004 0.00002 0.00053 0.00057 -0.00007 -0.00002 -0.00002 -0.00049 0.00049 0.00001 -0.00049 -0.00049 0.00007 0.00008 -0.00010 -0.00010 -0.00007 -0.00008 -0.00027 -0.00028 -0.00028 -0.00024 -0.00024 -0.00025 0.00033 0.00035 0.00037 0.00036 0.00038 0.00040 -0.00027 -0.00026 -0.00027 -0.00025 -0.00024 -0.00025 -0.00026 -0.00025 -0.00026 0.00036 0.00036 0.00037 0.00033 0.00033 0.00034 0.00032 0.00032 0.00033 2.67912 2.80918 2.67489 2.81543 2.84348 2.66159 2.75322 2.68509 2.36327 2.35392 2.84833 2.69590 2.67537 2.08798 2.63389 2.66851 2.06657 2.64056 2.68324 2.06533 2.06469 2.08888 2.08177 2.86925 2.86569 2.90846 2.09388 2.08950 2.90800 2.09045 2.09351 2.08419 2.08652 2.08567 2.08523 2.08613 2.08460 1.83988 1.83854 2.02272 2.02825 2.05109 2.11756 2.11415 1.82402 1.94064 1.86330 1.91432 1.93661 1.97839 2.22538 1.92646 2.13123 2.03743 2.11574 2.12980 1.92914 2.22726 2.12665 2.11653 2.07646 2.09010 2.04039 2.11791 2.12488 1.87842 1.90457 1.90319 1.90063 1.90131 1.97341 2.14682 1.92139 2.21497 2.14208 1.91355 2.22756 1.96865 1.86930 1.88738 1.93481 1.95161 1.84599 1.96898 1.88557 1.87285 1.94915 1.93836 1.84274 1.93502 1.92424 1.93970 1.89584 1.87571 1.89179 1.93953 1.92375 1.93753 1.89206 1.87503 1.89432 -3.06663 0.09133 -0.14311 1.91682 -2.20309 -0.08789 3.07103 0.14187 -1.92059 2.20307 -2.48715 1.73204 -0.43405 -0.13488 3.01023 1.32894 -2.87238 -0.67318 0.05093 -3.08923 -1.58378 2.69070 0.51552 1.52819 -0.48051 -2.65569 3.11327 -0.00597 0.00123 -3.11801 -3.11292 0.04324 -0.00201 -3.12904 -3.12231 -0.00326 0.00117 3.12022 -0.00209 3.12335 -3.12835 -0.00292 3.12456 -0.01977 0.00207 3.14092 0.00033 -3.13851 3.12725 -0.01159 2.96303 -1.18677 0.79552 -0.17487 1.95851 -2.34238 -3.02250 -0.85924 1.12016 0.12061 2.28387 -2.01991 0.99734 3.09743 -1.08767 -1.09878 1.00131 3.09939 3.12911 -1.05398 1.04410 1.07210 -3.11311 -1.01360 -1.05571 1.04227 -3.14141 -3.10765 -1.00967 1.08984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.005174 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.019378e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 9 14 11 14 8 15 8 16 15 16 8 10 12 21 10 11 22 13 13 23 24 25 26 17 18 19 27 28 20 29 30 31 32 33 34 35 36 1.4177 1.4866 1.4155 1.4899 1.5047 1.4085 1.457 1.4209 1.2506 1.2456 1.5073 1.4266 1.4158 1.1049 1.3938 1.4121 1.0936 1.3973 1.4199 1.0929 1.0926 1.1053 1.1017 1.5183 1.5164 1.5391 1.108 1.1057 1.5388 1.1062 1.1078 1.1029 1.1041 1.1037 1.1035 1.1039 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 11 8 8 8 8 10 3 3 3 4 4 7 1 1 10 7 7 9 2 2 9 7 7 13 11 11 12 1 1 1 2 2 25 3 3 5 4 4 6 15 15 15 19 19 27 16 16 16 20 20 29 17 17 17 31 31 32 18 18 18 34 34 35 1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 14 15 16 10 12 12 4 7 21 7 21 21 10 11 11 9 22 22 9 13 13 13 23 23 12 24 24 2 25 26 25 26 26 5 17 17 6 18 18 19 27 28 27 28 28 20 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 105.4266 105.35 115.8909 116.2109 117.5237 121.3232 121.131 104.5037 111.1958 106.7589 109.6819 110.9605 113.3526 127.5016 110.3817 122.1104 116.7364 121.2231 122.0275 110.5349 127.6101 121.8479 121.2685 118.9729 119.7533 116.9056 121.3474 121.7468 107.6341 109.1208 109.0444 108.8968 108.9356 113.0663 123.0029 110.087 126.9098 122.7314 109.6374 127.6311 112.7945 107.1044 108.1391 110.8563 111.8188 105.7674 112.8152 108.0339 107.3075 111.6773 111.0605 105.5803 110.8683 110.251 111.1371 108.6227 107.4702 108.3917 111.1269 110.2232 111.0128 108.4067 107.4317 108.5354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 14 14 11 11 11 15 15 15 8 8 16 16 16 8 8 10 10 10 12 12 12 8 8 12 12 8 8 10 10 1 1 11 11 1 1 10 10 2 2 9 9 7 7 23 23 3 3 3 5 5 5 4 4 4 6 6 6 15 15 15 27 27 27 28 28 28 16 16 16 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 14 14 14 11 11 14 14 14 8 8 8 15 15 8 8 8 16 16 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 11 2 25 26 9 13 1 25 26 4 7 21 5 17 3 7 21 6 18 3 4 21 3 4 21 9 22 9 22 13 23 13 23 7 22 7 22 2 13 2 13 12 24 12 24 11 24 11 24 19 27 28 19 27 28 20 29 30 20 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -175.7994 5.1075 -8.0013 110.0251 -126.0324 -4.912 176.0516 7.9311 -110.2399 126.0324 -142.5343 99.2077 -24.9024 -7.7066 172.4927 76.1638 -164.5508 -38.547 2.9172 -177.0027 -90.7969 154.1162 29.4875 87.5105 -27.5763 -152.2051 178.3789 -0.3377 0.068 -178.6486 -178.3641 2.4715 -0.1176 -179.282 -178.9254 -0.2198 0.071 178.7765 -0.1188 178.9826 -179.2694 -0.168 179.0525 -1.105 0.1148 179.9573 0.0245 -179.8174 179.1825 -0.6594 169.7849 -67.9811 45.5963 -10.006 112.228 -134.1946 -173.1958 -49.2509 64.1594 6.8893 130.8342 -115.7556 57.1587 177.4848 -62.3035 -62.9412 57.3849 177.5966 179.2997 -60.3741 59.8375 61.4063 -178.3884 -58.096 -60.5065 59.6987 -180.0089 -178.0733 -57.868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,12,13,10,14,7,11,9,15,16,8,5,6,2,1,3,4/E:(1,2)(3,4)(12,13)(15,16)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOOO1O1C3CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s1;s7s9;s2s9;s7;s11s12;s1s2;s3s5;s4s6;s15;s16;s17;s18;s8;s10;s12;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373340 0.000000 5.630936 6.242590 0.000000 6.013696 6.258600 2.256579 0.000000 5.609388 6.994390 2.258177 3.933703 0.000000 7.484120 8.211108 3.174905 2.267642 3.851519 0.000000 3.705999 4.122497 2.402274 2.368311 3.551930 4.155385 0.000000 4.969525 5.623607 1.456667 1.440359 2.716630 2.739620 1.503677 0.000000 1.389815 2.305199 4.441365 4.691720 4.824655 6.324270 2.365835 3.731137 0.000000 2.482619 3.608038 3.283920 3.633837 3.571878 5.044318 1.421366 2.492832 1.373740 0.000000 2.307971 1.386038 4.911710 4.883873 5.815096 6.848899 2.753081 4.256727 1.430051 2.455522 0.000000 4.130800 3.702698 3.168407 2.723232 4.781681 4.900868 1.393446 2.521527 2.758064 2.463791 2.367251 0.000000 3.612794 2.482700 4.433297 4.111373 5.836184 6.277182 2.453628 3.832864 2.456119 2.895297 1.376267 1.414743 0.000000 1.464458 1.467641 6.636728 6.873955 6.908982 8.580731 4.584484 6.002595 2.280853 3.628961 2.281491 4.587347 3.632759 0.000000 5.937793 6.946777 1.389451 3.466048 1.204840 3.680483 3.355351 2.446411 4.967886 3.768348 5.703922 4.345354 5.482964 7.091490 0.000000 7.217409 7.606812 3.011122 1.395561 4.324933 1.202260 3.669088 2.448467 5.950875 4.797076 6.239095 4.111496 5.485680 8.160161 3.930260 0.000000 7.063665 7.884694 2.339559 4.460505 2.467950 4.602105 4.545088 3.716316 6.112329 5.049198 6.691632 5.275476 6.360555 8.109020 1.501972 4.807751 0.000000 8.235700 8.266732 4.188321 2.334716 5.771015 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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 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85930 0.95082 0.89799 0.96895 1.27914 1.18460 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0.81395 0.77928 0.61022 0.83720 0.94006 0.73513 0.05913 0.18114 0.08898 1.17460 0.81392 0.81309 0.20948 0.73993 0.85528 0.87047 0.13784 0.01765 0.06394 1.17462 0.81391 0.81330 0.21362 0.80601 0.81869 0.83694 0.06086 0.08031 0.09609 1.17421 0.81425 0.72601 0.64192 0.91611 0.87133 0.91003 0.17615 0.07954 0.17607 1.17421 0.81424 0.72566 0.64298 0.91491 0.88825 0.89410 0.14118 0.14217 0.15308 1.17420 0.81442 0.72536 0.67732 0.91033 0.87716 0.93782 0.19291 0.15218 0.22294 1.17420 0.81442 0.72526 0.67775 0.90008 0.91124 0.91423 0.18499 0.19554 0.18645 0.50100 0.21762 0.50985 0.20472 0.51225 0.22225 0.51388 0.22968 0.51681 0.24304 0.51682 0.24320 0.50358 0.25671 0.50492 0.24599 0.50515 0.24512 0.50384 0.25724 0.50950 0.24777 0.51370 0.26203 0.51255 0.26248 0.51237 0.26164 0.51357 0.26060 0.50960 0.24752 -0.7076 -0.9665 -2.7888 3.0352 -101.8744 -107.8751 -120.6223 -2.0229 -10.8245 -5.0278 8.2495 2.2488 -10.4983 -2.0229 -10.8245 -5.0278 -100.0094 20.4232 -22.3424 18.8046 -28.2687 -14.2704 -9.7330 -20.5249 -20.0516 7.5865 -5146.2190 -2810.2409 -625.3751 -207.3601 -207.6314 -140.8500 -165.4482 57.6681 -106.9094 -1358.0135 -1130.0498 -601.9643 -90.6562 -25.3034 -61.2038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,12,13,10,14,7,11,9,15,16,8,5,6,2,1,3,4/E:(1,2)(3,4)(12,13)(15,16)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOOO1O1C3CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s1;s7s9;s2s9;s7;s11s12;s1s2;s3s5;s4s6;s15;s16;s17;s18;s8;s10;s12;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402380 0.000000 5.680426 6.366787 0.000000 6.135067 6.402896 2.341987 0.000000 5.344445 6.850078 2.338073 4.041539 0.000000 7.560751 8.357568 3.072214 2.341944 3.843324 0.000000 3.762470 4.188517 2.485158 2.423595 3.494220 4.203499 0.000000 5.026096 5.692409 1.504699 1.456950 2.768190 2.750847 1.507275 0.000000 1.417724 2.323771 4.507033 4.791734 4.627700 6.400516 2.401448 3.771755 0.000000 2.521622 3.646958 3.311375 3.696781 3.374529 5.073956 1.426594 2.508863 1.393803 0.000000 2.323451 1.415488 5.018640 4.995671 5.675994 6.960615 2.787304 4.294187 1.412099 2.455423 0.000000 4.188831 3.759184 3.324534 2.806771 4.798795 5.017762 1.415758 2.548522 2.785783 2.475461 2.400900 0.000000 3.649082 2.523949 4.569687 4.207105 5.783683 6.402775 2.471297 3.857070 2.455384 2.890311 1.397332 1.419900 0.000000 1.486560 1.489864 6.751521 7.008497 6.717005 8.689452 4.655203 6.074847 2.311066 3.677133 2.310802 4.654275 3.681349 0.000000 5.815421 6.940192 1.408477 3.550432 1.250582 3.557355 3.354231 2.469571 4.892926 3.665461 5.690693 4.438803 5.537090 7.054517 0.000000 7.330227 7.777761 2.986212 1.420934 4.380134 1.245634 3.721096 2.443461 6.050208 4.844699 6.372386 4.226761 5.621253 8.300008 3.916118 0.000000 6.999410 8.007517 2.399605 4.619027 2.479916 4.425191 4.650008 3.792867 6.127175 5.021136 6.814916 5.525057 6.584384 8.173465 1.518337 4.815929 0.000000 8.465958 8.589475 4.253605 2.401449 5.874306 2.481509 4.805279 3.755399 7.128577 6.055532 7.217257 4.937285 6.260942 9.283705 5.307548 1.516446 6.034216 0.000000 7.458403 8.760882 3.769465 5.999574 2.903575 5.564753 5.755964 5.013379 6.835874 5.804975 7.690927 6.749762 7.684170 8.704267 2.546545 6.144744 1.539095 7.430680 0.000000 9.762902 10.041090 5.379743 3.779483 6.700310 2.909461 6.173229 4.984008 8.474956 7.326737 8.666249 6.435174 7.765729 10.657179 6.211361 2.545074 6.813308 1.538849 8.093776 0.000000 5.125144 6.178946 2.108010 2.120198 2.339758 2.466076 2.193850 1.104904 4.049626 2.679320 4.839281 3.442572 4.637619 6.328455 2.497678 2.604166 3.949607 4.059372 4.952100 5.046424 0.000000 2.843721 4.503565 3.391583 4.063675 2.708072 4.935105 2.201931 2.719816 2.180661 1.093578 3.453935 3.469450 3.983741 4.228018 3.344654 4.978169 4.749428 6.333949 5.318419 7.456695 2.475543 0.000000 5.281256 4.682384 3.395183 2.459778 5.262505 4.789267 2.167464 2.749219 3.878399 3.455050 3.398446 1.092929 2.179650 5.691725 4.701975 3.811419 5.643519 4.245237 7.010532 5.780500 3.755627 4.359858 0.000000 4.498571 2.835897 5.390615 4.864055 6.796647 7.157156 3.468019 4.746864 3.449156 3.982848 2.175946 2.200547 1.092586 4.223066 6.449268 6.255562 7.393009 6.681292 8.547778 8.205027 5.597456 5.076273 2.537266 0.000000 2.123233 2.123246 7.486607 7.495135 7.383104 9.133091 5.249422 6.642119 2.981587 4.268450 2.980643 5.248680 4.272558 1.105346 7.811440 8.741013 9.021961 9.676375 9.560246 11.005942 6.800195 4.755606 6.260012 4.745797 0.000000 2.119508 2.120998 7.304931 7.819329 7.175844 9.473442 5.418273 6.810815 3.093376 4.410779 3.091939 5.416242 4.412899 1.101674 7.497416 9.121336 8.483270 10.143200 8.886125 11.532550 7.086790 4.876539 6.439108 4.872079 1.841109 0.000000 7.870819 8.792425 2.690786 4.564750 3.107740 3.999749 5.145541 4.045416 6.902178 5.714763 7.528615 5.960039 7.146539 9.040961 2.126664 4.463234 1.108035 5.547574 2.193368 6.147362 4.180452 5.468678 5.899665 7.905931 9.850316 9.422147 0.000000 6.965541 7.694167 2.532579 4.759029 3.224887 5.016537 4.637023 4.012575 6.051389 5.104354 6.550080 5.270553 6.232108 7.997022 2.138525 5.159398 1.105717 6.246491 2.203736 7.169676 4.436591 5.040065 5.333914 6.936487 8.917963 8.240214 1.765273 0.000000 8.246463 8.190375 4.756417 2.553164 6.373183 3.209082 4.734118 3.965346 6.913107 5.977315 6.876312 4.681639 5.884501 8.943303 5.901722 2.135883 6.782800 1.106224 8.189993 2.202131 4.306092 6.370607 3.976224 6.219353 9.242728 9.861705 6.420044 6.940761 0.000000 8.716537 8.647179 4.220670 2.659827 6.143646 3.129356 4.974106 4.009891 7.332022 6.324401 7.285803 4.906164 6.207417 9.460136 5.376225 2.127555 5.897362 1.107835 7.369392 2.195587 4.544653 6.702525 4.060593 6.517025 9.941581 10.256808 5.378039 5.936417 1.763335 0.000000 7.715467 9.221470 4.134497 6.175069 2.787145 5.374947 6.057994 5.186608 7.146872 6.025912 8.128787 7.191385 8.181660 9.055422 2.794327 6.148106 2.189651 7.486000 1.102906 7.998105 4.891936 5.378407 7.479929 9.107941 9.828968 9.296949 2.564325 3.117806 8.263916 7.569011 0.000000 8.435144 9.631575 4.572992 6.788299 3.988553 6.296306 6.687012 5.922989 7.806412 6.816801 8.581870 7.578080 8.508339 9.628121 3.496748 6.861179 2.182741 8.039305 1.104140 8.630141 5.938463 6.387334 7.752436 9.308270 10.524283 9.751763 2.520259 2.552415 8.866609 7.873808 1.792561 0.000000 6.833074 8.216856 4.063689 6.355572 2.966614 6.204220 5.673782 5.201648 6.372302 5.497116 7.269552 6.666032 7.430255 8.052776 2.838463 6.704436 2.193635 8.047236 1.103688 8.836330 5.159283 4.993433 7.072803 8.310619 8.937111 8.131484 3.114166 2.562203 8.707820 7.998644 1.779157 1.790596 0.000000 9.741338 10.177317 5.754486 4.089719 6.758866 2.943262 6.345219 5.166807 8.527635 7.363113 8.824254 6.741061 8.041974 10.681448 6.468185 2.830137 7.217773 2.193111 8.400314 1.103454 5.016133 7.397497 6.215148 8.551506 10.941715 11.599534 6.607944 7.693921 2.564028 3.115440 8.178950 9.016480 9.112054 0.000000 10.587082 10.678094 6.281663 4.577229 7.746899 3.996139 6.974810 5.888485 9.267889 8.192198 9.331462 7.060563 8.333026 11.391406 7.197674 3.494864 7.736807 2.182015 9.058227 1.103933 6.045676 8.406720 6.297053 8.651395 11.718701 12.281547 7.040155 8.007629 2.545548 2.525546 9.011404 9.541799 9.811920 1.790407 0.000000 10.122264 10.534334 5.290396 4.139685 6.508707 2.824680 6.506647 5.177118 8.851566 7.625887 9.132007 6.885061 8.269183 11.100828 5.958045 2.802751 6.356291 2.191421 7.564256 1.103122 5.196231 7.660287 6.258863 8.761884 11.523281 11.918643 5.563247 6.767856 3.118347 2.565963 7.436938 8.003931 8.399809 1.778703 1.791587 0.000000 0.4301413 0.1893864 0.1436100 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= 223 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9899 LenP2D= 31222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.25D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.765184898268 -992.721639789355 0.043545108912 -993.028652533531 -0.307012744176 -993.030938012619 -0.002285479088 -993.159214156739 -0.128276144120 -993.182082975720 -0.022868818982 -993.182915907428 -0.000832931708 -993.183172681123 -0.000256773695 -993.183186480083 -0.000013798960 -993.183209518101 -0.000023038018 -993.183208667711 0.000000850390 -993.183210207385 -0.000001539674 -993.183210299021 -0.000000091636 -993.183210335744 -0.000000036723 -993.183210337866 -0.000000002122 -993.183210337931 -0.000000000065 -993.183210338001 -0.000000000070 -993.183210337986 0.000000000015 -993.183210338 18 9.897120328824e+02 -5.436142075264e+03 1.897130363391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78400632e-01 -3.80266795e-01 -1.09718769e+00 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 8 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 -0.004418471 0.006438380 0.013827230 -0.012031179 -0.007817085 -0.010253101 0.005507789 0.003913662 -0.017181519 -0.009742233 -0.014719028 -0.009680902 -0.015364763 0.013523819 0.068367395 0.033046891 0.033136621 0.053549103 0.005159399 0.004498201 0.019139223 -0.001051547 -0.007871420 -0.001505143 -0.002508488 -0.008612968 -0.017323018 0.007323220 0.001449237 0.001186510 0.006202457 0.010062970 0.016818641 0.004804721 -0.005806996 -0.014127997 0.006879212 -0.000799458 -0.005719611 -0.006864026 -0.000630856 0.001542553 0.014379829 -0.009589722 -0.056034260 -0.028053779 -0.026688692 -0.047037777 0.007191989 0.005533351 -0.008764087 0.003451888 -0.004982465 -0.010696440 -0.002162140 0.011399350 0.004002181 0.011198391 -0.004344035 0.003683139 -0.004133808 0.001031952 -0.004121613 0.000744613 0.000852329 0.002207709 0.000216658 -0.000182910 0.001536530 -0.001547278 -0.002088802 -0.003403188 -0.007664458 0.000412735 0.001524752 -0.007352671 -0.001184519 0.002340883 -0.003368545 -0.000173196 0.001692479 -0.000206137 -0.001285821 0.007821464 0.001935825 0.005899799 0.005040480 -0.000314804 -0.000399072 0.003674565 0.000872909 -0.000262447 0.002565021 0.001859277 0.003532996 -0.003129568 -0.004137730 -0.001595215 -0.001443111 -0.003156693 -0.002246681 0.002387516 0.002233125 -0.002755698 -0.003377859 0.001070558 0.002351686 0.000891819 0.068367395 0.014076888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.201779758597 -993.201800882269 -0.000021123672 -993.201801036378 -0.000000154109 -993.201801051778 -0.000000015400 -993.201801108589 -0.000000056811 -993.201801112261 -0.000000003672 -993.201801112736 -0.000000000475 -993.201801112782 -0.000000000046 -993.201801112805 -0.000000000022 -993.201801113 9 9.886658156623e+02 -5.394443978285e+03 1.876991818991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817528 -18.817006 -18.815634 -18.806920 -18.774677 -18.764518 -10.039975 -10.031297 -10.022786 -10.021784 -9.977691 -9.976260 -9.927857 -9.923978 -9.922053 -9.920616 -9.915993 -9.915813 -9.895132 -9.888244 -1.034421 -1.030791 -1.002424 -0.952657 -0.951129 -0.924675 -0.797954 -0.737390 -0.717159 -0.709023 -0.696130 -0.662418 -0.619963 -0.606117 -0.585249 -0.573583 -0.555033 -0.521138 -0.513712 -0.480069 -0.469677 -0.464474 -0.461058 -0.451915 -0.446976 -0.432764 -0.423863 -0.413347 -0.407238 -0.399072 -0.398013 -0.380970 -0.370859 -0.365303 -0.357547 -0.352637 -0.348422 -0.341335 -0.333033 -0.331612 -0.326604 -0.322534 -0.318581 -0.316505 -0.312466 -0.308171 -0.304340 -0.283048 -0.278272 -0.262968 -0.240553 -0.232132 -0.227074 -0.190953 -0.061804 -0.049907 -0.044444 -0.041531 0.021165 0.044583 0.057674 0.065648 0.070705 0.081981 0.090481 0.098561 0.101982 0.109203 0.114185 0.126027 0.130079 0.138872 0.147790 0.156076 0.159098 0.160059 0.167072 0.168507 0.173097 0.174170 0.178538 0.185850 0.186580 0.187011 0.191619 0.193644 0.199283 0.201285 0.224636 0.228088 0.231419 0.240828 0.245428 0.255851 0.259502 0.268373 0.271671 0.275252 0.276571 0.281411 0.283511 0.291394 0.304031 0.308943 0.321004 0.324888 0.332546 0.345385 0.350240 0.362963 0.368000 0.369567 0.377084 0.381166 0.388671 0.390538 0.400088 0.400638 0.411957 0.416223 0.427400 0.443280 0.445885 0.454008 0.465770 0.486339 0.493446 0.503914 0.520090 0.533081 0.539967 0.562463 0.583497 0.607077 0.615041 0.631681 0.636380 0.646049 0.651007 0.672211 0.688094 0.712204 0.745080 0.751124 0.761169 0.769401 0.799239 0.810487 0.819682 0.825659 0.837513 0.847358 0.861810 0.881229 0.885107 0.892524 0.905357 0.930465 0.935194 0.948659 0.953815 0.962825 0.988289 1.005104 1.024068 1.034703 1.055699 1.060840 1.069649 1.072953 1.081867 1.086613 1.094953 1.100617 1.111511 1.127009 1.145782 1.169332 1.197912 1.222310 1.261734 1.306354 1.329821 1.355639 1.362318 1.442745 1.636292 1.690137 1.708052 1.737339 1.752670 1.817574 22.294643 22.373861 22.392432 22.450361 22.498368 22.554413 22.560965 22.567130 22.581526 22.634453 22.638334 22.646933 22.701706 22.770621 41.499778 41.520742 41.526678 41.535553 41.539873 41.551517 29.116384 29.114820 29.116377 29.114978 29.116750 29.116843 15.957434 15.957597 15.959634 15.959691 15.953940 15.953625 15.954413 15.956350 15.954930 15.953803 15.954965 15.956454 15.957608 15.957675 2.307210 2.414378 2.544933 2.771773 2.815935 2.887063 1.580409 1.645096 1.495168 1.578093 1.693733 1.737773 1.810194 1.577070 1.635079 1.592850 1.732197 1.860624 1.693459 1.608608 1.337807 1.291311 1.617108 1.597594 1.544237 1.151692 1.139820 2.154398 1.307637 1.746117 2.013688 1.618930 1.567993 1.192496 1.570323 1.434424 1.628867 1.501803 1.453345 1.379190 2.280905 1.796922 1.745835 2.078959 1.269863 1.892375 1.316670 1.726436 2.244685 2.343904 2.419552 2.097580 1.836515 1.968012 2.116111 2.090011 1.954167 1.688149 2.160257 2.440697 2.335081 2.340252 2.171497 1.272891 1.247206 1.310667 1.628616 1.250768 1.497988 1.691629 1.769283 2.374676 1.477908 1.443031 1.239844 0.978722 1.178978 1.015174 1.803169 1.715656 1.416562 1.213889 1.484663 1.324153 1.342144 1.147191 2.098793 1.741242 1.372353 1.397567 1.620357 1.705704 1.733130 1.693882 1.356451 1.366814 1.954532 1.613341 1.459749 1.620467 1.781027 1.641420 1.361240 1.325196 1.351399 1.377683 1.357058 1.622562 1.837410 1.742640 2.376084 2.520505 1.899208 1.560063 2.309376 1.926179 2.034810 1.940089 1.879786 2.020388 1.839077 2.263616 1.867063 2.190852 2.061960 2.584749 2.514630 2.578780 1.786325 2.366808 2.183608 1.962065 1.989478 3.425124 2.642723 2.400803 2.182889 2.645033 2.586630 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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 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85925 0.95447 0.90948 0.95154 1.24509 1.20850 0.17454 0.41837 0.41021 1.13242 0.85925 0.95444 0.90935 1.00352 1.27500 1.12626 0.23819 0.43831 0.32479 1.13246 0.85919 0.95413 0.90729 1.25236 0.97195 1.17872 0.46493 0.15482 0.37440 1.13240 0.85924 0.94938 0.91042 1.00833 1.18178 1.22969 0.19060 0.39035 0.42820 1.13253 0.85915 0.97518 0.86282 1.02937 1.29877 1.04949 0.36308 0.44382 0.23541 1.13254 0.85913 0.97870 0.85647 1.26796 1.07523 1.03180 0.42158 0.30613 0.29088 1.17432 0.81400 0.75060 0.40590 0.87956 0.84712 0.88334 -0.18692 0.09713 -0.14654 1.17453 0.81389 0.75353 0.66163 0.85572 0.69198 0.93877 0.06048 0.02219 0.18854 1.17438 0.81390 0.77074 0.32067 0.85390 0.86316 0.84788 -0.04434 0.13993 0.05992 1.17430 0.81404 0.74487 0.58022 0.89232 0.84596 0.90262 0.09981 0.22547 0.22867 1.17439 0.81393 0.77333 0.32669 0.76679 0.87173 0.92097 -0.03663 0.14779 0.07377 1.17436 0.81405 0.74945 0.56399 0.92594 0.81559 0.87295 0.10566 0.18478 0.15177 1.17432 0.81414 0.74629 0.54131 0.90038 0.84258 0.89220 0.01822 0.22398 0.17461 1.17462 0.81398 0.77760 0.62100 0.83574 0.89990 0.75557 0.06777 0.16164 0.09648 1.17471 0.81395 0.81335 0.23995 0.73731 0.84461 0.83419 0.13938 0.01903 0.06412 1.17472 0.81393 0.81315 0.24730 0.79877 0.82589 0.78806 0.04405 0.07731 0.11320 1.17424 0.81423 0.72663 0.64214 0.92431 0.85333 0.90985 0.19968 0.07196 0.16813 1.17423 0.81422 0.72588 0.64481 0.88098 0.89664 0.91146 0.08876 0.17429 0.18081 1.17423 0.81442 0.72495 0.68306 0.92890 0.86204 0.91900 0.22139 0.14404 0.18843 1.17423 0.81442 0.72486 0.68393 0.85615 0.93345 0.92114 0.13379 0.21950 0.19810 0.50461 0.21398 0.50624 0.20167 0.51239 0.22339 0.51090 0.23685 0.51422 0.24983 0.51445 0.24391 0.50521 0.24671 0.50679 0.24928 0.50627 0.24641 0.50518 0.24725 0.50845 0.25481 0.51057 0.27424 0.50940 0.26534 0.50911 0.26228 0.51041 0.27150 0.50868 0.25822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.263854 -0.261524 -0.250237 -0.280388 -0.249614 -0.220415 0.481484 -0.161265 0.199864 -0.508287 0.167242 -0.358532 -0.328026 -0.204318 0.319395 0.303614 -0.484473 -0.492083 -0.660470 -0.659557 0.281414 0.292091 0.264217 0.252255 0.235942 0.241631 0.248084 0.243934 0.247319 0.247572 0.236746 0.215186 0.225252 0.228611 0.218091 0.233099 0.00000 -8.59573158e-02 -5.89475045e-01 -9.61249567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2185 -1.4983 -2.4433 2.8744 -99.9676 -107.8573 -120.4867 -2.2334 -9.6950 -4.6747 9.4696 1.5799 -11.0495 -2.2334 -9.6950 -4.6747 -77.8413 24.2220 -0.8100 32.2000 -29.2749 2.1057 -0.7050 -16.7760 -15.4028 9.0655 -5548.3263 -2732.4695 -568.6462 -293.3097 -249.7363 -207.9186 -198.9049 31.6992 -153.7324 -1437.1185 -1201.9146 -564.5353 -114.2750 -20.1311 -69.6574 0 -993.2018011 4.936E-9 1.244E-5 7.0404025,1.1746338,-8.2150363,-1.6604574,-7.2079819,-3.4755497 C01 [X(C14H16O6)] -0.0859573 -0.589475 -0.9612496 @ 0.000024389 -0.000001285 -0.000025547 0.000028934 0.000014400 -0.000003649 -0.000020861 0.000007170 0.000012992 0.000041159 0.000000155 0.000018056 -0.000005309 0.000002295 0.000017135 0.000013223 0.000015726 0.000022063 0.000008725 -0.000014283 -0.000028797 0.000010251 0.000010294 -0.000002370 -0.000009220 0.000009927 0.000019433 -0.000007933 0.000008389 -0.000001200 -0.000014235 -0.000012854 -0.000012756 0.000011058 0.000003395 0.000010380 -0.000011132 0.000002862 0.000001860 -0.000017232 -0.000010124 0.000005886 0.000007507 -0.000017470 -0.000021891 -0.000063070 -0.000010236 -0.000034042 0.000000300 0.000014458 0.000006208 0.000019541 -0.000008094 0.000005221 0.000001971 -0.000006883 -0.000001800 -0.000006995 0.000003230 -0.000002961 -0.000001345 -0.000002952 0.000003322 -0.000000201 -0.000001946 0.000002794 -0.000000280 -0.000000701 -0.000000921 0.000001742 -0.000000675 -0.000002685 -0.000004608 0.000000215 -0.000003805 -0.000002669 -0.000003214 -0.000000270 0.000000796 -0.000001127 0.000002189 0.000001817 -0.000003107 -0.000000597 -0.000000493 0.000000339 0.000000061 -0.000002860 0.000000537 0.000000523 -0.000002455 0.000000539 0.000003203 0.000000631 -0.000000025 0.000000519 -0.000001704 0.000000533 0.000001550 0.000000231 0.000001309 0.000004296 -0.000000094 -0.000000481 0.000000799 0.000000423 -0.000000316 0.000004800 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,12,13,10,14,7,11,9,15,16,8,5,6,2,1,3,4/E:(1,2)(3,4)(12,13)(15,16)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOOO1O1C3CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s1;s7s9;s2s9;s7;s11s12;s1s2;s3s5;s4s6;s15;s16;s17;s18;s8;s10;s12;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000239461 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:19,20,17,18,12,13,10,14,7,11,9,15,16,8,5,6,2,1,3,4/E:(1,2)(3,4)(12,13)(15,16)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOOO1O1C3CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s1;s7s9;s2s9;s7;s11s12;s1s2;s3s5;s4s6;s15;s16;s17;s18;s8;s10;s12;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23786.inp" -scrdir="/scratch/" chk=000239461-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 000239461 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 16 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 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 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 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| 0.000161 0.000043 0.106498 0.028583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.456747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.5845690977 232 544 232 74 74 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,12,13,10,14,7,11,9,15,16,8,5,6,2,1,3,4/E:(1,2)(3,4)(12,13)(15,16)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOOO1O1C3CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s1;s7s9;s2s9;s7;s11s12;s1s2;s3s5;s4s6;s15;s16;s17;s18;s8;s10;s12;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402380 0.000000 5.680425 6.366786 0.000000 6.135066 6.402896 2.341987 0.000000 5.344445 6.850078 2.338072 4.041538 0.000000 7.560751 8.357568 3.072214 2.341944 3.843323 0.000000 3.762470 4.188516 2.485158 2.423595 3.494219 4.203499 0.000000 5.026096 5.692409 1.504699 1.456951 2.768190 2.750846 1.507275 0.000000 1.417725 2.323771 4.507032 4.791733 4.627699 6.400515 2.401448 3.771754 0.000000 2.521622 3.646958 3.311375 3.696781 3.374529 5.073956 1.426594 2.508862 1.393802 0.000000 2.323451 1.415489 5.018639 4.995671 5.675993 6.960614 2.787303 4.294186 1.412099 2.455422 0.000000 4.188831 3.759184 3.324534 2.806772 4.798795 5.017762 1.415758 2.548523 2.785782 2.475461 2.400899 0.000000 3.649082 2.523948 4.569686 4.207104 5.783682 6.402774 2.471296 3.857069 2.455383 2.890311 1.397331 1.419899 0.000000 1.486560 1.489865 6.751521 7.008498 6.717005 8.689452 4.655203 6.074847 2.311067 3.677133 2.310803 4.654275 3.681349 0.000000 5.815421 6.940192 1.408477 3.550433 1.250582 3.557355 3.354232 2.469571 4.892926 3.665462 5.690692 4.438804 5.537089 7.054517 0.000000 7.330227 7.777760 2.986212 1.420934 4.380134 1.245635 3.721096 2.443461 6.050207 4.844699 6.372385 4.226761 5.621252 8.300008 3.916118 0.000000 6.999409 8.007517 2.399605 4.619028 2.479916 4.425191 4.650009 3.792867 6.127174 5.021137 6.814916 5.525057 6.584384 8.173465 1.518337 4.815929 0.000000 8.465958 8.589475 4.253605 2.401449 5.874306 2.481510 4.805279 3.755399 7.128577 6.055532 7.217257 4.937286 6.260941 9.283706 5.307548 1.516446 6.034217 0.000000 7.458403 8.760882 3.769465 5.999574 2.903575 5.564752 5.755964 5.013379 6.835874 5.804976 7.690927 6.749762 7.684170 8.704268 2.546545 6.144743 1.539094 7.430679 0.000000 9.762902 10.041091 5.379744 3.779484 6.700310 2.909462 6.173229 4.984009 8.474956 7.326738 8.666249 6.435175 7.765729 10.657179 6.211362 2.545075 6.813309 1.538850 8.093775 0.000000 5.125143 6.178945 2.108010 2.120198 2.339758 2.466076 2.193850 1.104903 4.049625 2.679320 4.839280 3.442572 4.637618 6.328455 2.497678 2.604166 3.949607 4.059372 4.952100 5.046425 0.000000 2.843720 4.503565 3.391583 4.063675 2.708072 4.935104 2.201931 2.719815 2.180660 1.093578 3.453934 3.469450 3.983740 4.228018 3.344655 4.978169 4.749429 6.333949 5.318420 7.456696 2.475542 0.000000 5.281255 4.682383 3.395184 2.459779 5.262505 4.789267 2.167463 2.749219 3.878398 3.455050 3.398446 1.092929 2.179650 5.691726 4.701975 3.811418 5.643519 4.245237 7.010532 5.780501 3.755627 4.359858 0.000000 4.498570 2.835897 5.390615 4.864054 6.796646 7.157155 3.468019 4.746864 3.449156 3.982848 2.175947 2.200547 1.092586 4.223067 6.449268 6.255561 7.393009 6.681291 8.547777 8.205027 5.597456 5.076272 2.537265 0.000000 2.123234 2.123247 7.486608 7.495135 7.383104 9.133091 5.249422 6.642119 2.981588 4.268450 2.980643 5.248680 4.272559 1.105346 7.811440 8.741013 9.021961 9.676375 9.560247 11.005942 6.800195 4.755606 6.260012 4.745797 0.000000 2.119508 2.120998 7.304931 7.819329 7.175844 9.473442 5.418272 6.810815 3.093377 4.410779 3.091939 5.416242 4.412899 1.101674 7.497416 9.121335 8.483270 10.143200 8.886126 11.532551 7.086790 4.876539 6.439108 4.872079 1.841109 0.000000 7.870819 8.792426 2.690787 4.564751 3.107740 3.999750 5.145542 4.045417 6.902178 5.714764 7.528614 5.960040 7.146539 9.040962 2.126664 4.463235 1.108035 5.547575 2.193368 6.147363 4.180453 5.468679 5.899665 7.905931 9.850317 9.422147 0.000000 6.965541 7.694167 2.532579 4.759029 3.224886 5.016536 4.637023 4.012575 6.051389 5.104354 6.550079 5.270553 6.232107 7.997022 2.138525 5.159398 1.105717 6.246491 2.203735 7.169676 4.436591 5.040066 5.333914 6.936487 8.917963 8.240214 1.765273 0.000000 8.246463 8.190375 4.756417 2.553164 6.373183 3.209081 4.734118 3.965346 6.913106 5.977315 6.876312 4.681639 5.884501 8.943304 5.901722 2.135882 6.782800 1.106224 8.189993 2.202131 4.306092 6.370607 3.976225 6.219353 9.242728 9.861706 6.420044 6.940760 0.000000 8.716537 8.647179 4.220670 2.659827 6.143645 3.129356 4.974106 4.009891 7.332021 6.324400 7.285803 4.906165 6.207417 9.460136 5.376225 2.127554 5.897362 1.107835 7.369391 2.195587 4.544653 6.702525 4.060593 6.517025 9.941582 10.256808 5.378039 5.936416 1.763335 0.000000 7.715467 9.221471 4.134497 6.175069 2.787145 5.374947 6.057995 5.186608 7.146872 6.025913 8.128787 7.191386 8.181660 9.055422 2.794327 6.148106 2.189651 7.486000 1.102906 7.998105 4.891937 5.378408 7.479929 9.107940 9.828969 9.296950 2.564325 3.117807 8.263916 7.569010 0.000000 8.435143 9.631575 4.572993 6.788299 3.988553 6.296306 6.687013 5.922989 7.806412 6.816801 8.581869 7.578081 8.508338 9.628121 3.496748 6.861180 2.182741 8.039305 1.104140 8.630141 5.938463 6.387334 7.752437 9.308270 10.524284 9.751763 2.520258 2.552415 8.866609 7.873807 1.792561 0.000000 6.833074 8.216856 4.063689 6.355572 2.966614 6.204219 5.673782 5.201648 6.372302 5.497117 7.269551 6.666032 7.430255 8.052777 2.838462 6.704436 2.193634 8.047236 1.103688 8.836330 5.159283 4.993433 7.072803 8.310619 8.937112 8.131484 3.114165 2.562203 8.707819 7.998644 1.779157 1.790595 0.000000 9.741338 10.177317 5.754486 4.089719 6.758866 2.943262 6.345219 5.166807 8.527635 7.363113 8.824253 6.741061 8.041974 10.681448 6.468185 2.830137 7.217773 2.193111 8.400313 1.103453 5.016133 7.397497 6.215148 8.551506 10.941715 11.599533 6.607944 7.693920 2.564028 3.115440 8.178949 9.016480 9.112054 0.000000 10.587082 10.678094 6.281663 4.577229 7.746899 3.996139 6.974811 5.888485 9.267889 8.192198 9.331462 7.060564 8.333026 11.391407 7.197674 3.494865 7.736807 2.182015 9.058227 1.103933 6.045676 8.406721 6.297054 8.651396 11.718702 12.281547 7.040155 8.007628 2.545548 2.525546 9.011404 9.541799 9.811919 1.790407 0.000000 10.122264 10.534335 5.290396 4.139685 6.508707 2.824680 6.506647 5.177119 8.851566 7.625887 9.132007 6.885062 8.269184 11.100829 5.958046 2.802752 6.356291 2.191422 7.564255 1.103123 5.196232 7.660288 6.258864 8.761884 11.523282 11.918644 5.563247 6.767855 3.118347 2.565963 7.436938 8.003931 8.399808 1.778704 1.791587 0.000000 C14H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,12,13,10,14,7,11,9,15,16,8,5,6,2,1,3,4/E:(1,2)(3,4)(12,13)(15,16)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOOO1O1C3CC3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s1;s7s9;s2s9;s7;s11s12;s1s2;s3s5;s4s6;s15;s16;s17;s18;s8;s10;s12;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4301413 0.1893864 0.1436100 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= 11628 NPrTT= 59808 LenC2= 9899 LenP2D= 31222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.25D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.786512232691 -992.644835978209 0.141676254482 -993.011543473894 -0.366707495686 -993.043092173763 -0.031548699869 -993.189946642104 -0.146854468341 -993.200414856918 -0.010468214814 -993.201507250761 -0.001092393843 -993.201734944867 -0.000227694106 -993.201759883971 -0.000024939104 -993.201764096209 -0.000004212238 -993.201721024947 0.000043071263 -993.201721240147 -0.000000215200 -993.201721343226 -0.000000103079 -993.201721491654 -0.000000148428 -993.201721524791 -0.000000033137 -993.201721525632 -0.000000000841 -993.201721525746 -0.000000000115 -993.201721525775 -0.000000000028 -993.201721526 18 9.886662294907e+02 -5.394444786822e+03 1.876992266708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605197. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.66D+02 7.96D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.56D+02 2.63D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 8.90D-01 9.87D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.14D-03 4.00D-03. 76 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.49D-07 4.44D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.07D-11 2.51D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.08D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.991 -0.002 160.652 -4.640 -21.620 128.821 368.695 -6.565 264.152 -5.604 -86.011 267.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.300S Sun Feb 4 21:40:28 2018 -18.81751 -18.81700 -18.81562 -18.80690 -18.77468 -18.76450 -10.03997 -10.03128 -10.02278 -10.02178 -9.97769 -9.97626 -9.92785 -9.92398 -9.92206 -9.92061 -9.91600 -9.91581 -9.89513 -9.88824 -1.03441 -1.03079 -1.00242 -0.95266 -0.95112 -0.92467 -0.79796 -0.73739 -0.71716 -0.70902 -0.69613 -0.66242 -0.61996 -0.60612 -0.58525 -0.57358 -0.55503 -0.52114 -0.51371 -0.48007 -0.46967 -0.46447 -0.46106 -0.45191 -0.44697 -0.43276 -0.42386 -0.41334 -0.40724 -0.39907 -0.39801 -0.38097 -0.37086 -0.36530 -0.35754 -0.35263 -0.34842 -0.34133 -0.33303 -0.33161 -0.32660 -0.32253 -0.31858 -0.31650 -0.31246 -0.30817 -0.30434 -0.28304 -0.27827 -0.26296 -0.24055 -0.23212 -0.22707 -0.19095 -0.06180 -0.04991 -0.04444 -0.04153 0.02117 0.04463 0.05768 0.06565 0.07072 0.08199 0.09048 0.09860 0.10198 0.10921 0.11420 0.12602 0.13010 0.13887 0.14780 0.15608 0.15910 0.16006 0.16709 0.16851 0.17310 0.17418 0.17854 0.18585 0.18661 0.18701 0.19163 0.19366 0.19930 0.20130 0.22469 0.22830 0.23150 0.24086 0.24549 0.25589 0.25951 0.26838 0.27169 0.27525 0.27657 0.28150 0.28352 0.29140 0.30405 0.30898 0.32107 0.32489 0.33257 0.34540 0.35029 0.36297 0.36801 0.36957 0.37707 0.38115 0.38872 0.39054 0.40011 0.40069 0.41200 0.41625 0.42740 0.44329 0.44590 0.45405 0.46577 0.48634 0.49347 0.50392 0.52012 0.53309 0.54002 0.56246 0.58349 0.60707 0.61500 0.63163 0.63637 0.64606 0.65100 0.67228 0.68807 0.71220 0.74508 0.75116 0.76117 0.76942 0.79926 0.81048 0.81969 0.82566 0.83755 0.84738 0.86180 0.88123 0.88512 0.89252 0.90535 0.93045 0.93518 0.94864 0.95382 0.96284 0.98829 1.00511 1.02408 1.03471 1.05572 1.06088 1.06969 1.07297 1.08189 1.08661 1.09498 1.10064 1.11159 1.12702 1.14579 1.16934 1.19790 1.22230 1.26180 1.30641 1.32984 1.35568 1.36235 1.44277 1.63629 1.69017 1.70808 1.73737 1.75266 1.81754 22.29464 22.37387 22.39244 22.45036 22.49837 22.55441 22.56097 22.56713 22.58153 22.63446 22.63834 22.64693 22.70171 22.77062 41.49979 41.52076 41.52669 41.53556 41.53989 41.55153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.263974 -0.261672 -0.250231 -0.280376 -0.249724 -0.220430 0.481562 -0.161347 0.199752 -0.508382 0.167264 -0.358558 -0.327904 -0.203976 0.319646 0.303613 -0.484405 -0.492030 -0.660484 -0.659503 0.281377 0.292075 0.264255 0.252223 0.235831 0.241602 0.248066 0.243921 0.247300 0.247567 0.236750 0.215181 0.225251 0.228601 0.218079 0.233080 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 O O O O O O C C C C C C C C C C C C C C -0.263974 -0.261672 -0.250231 -0.280376 -0.249724 -0.220430 0.481562 0.120031 0.199752 -0.216307 0.167264 -0.094303 -0.075681 0.273457 0.319646 0.303613 0.007582 0.002838 0.016697 0.020257 0.00000 1.55770012e-01 -7.09760953e-01 8.66523690e-01 2.27991318e+02 -2.42343205e-03 1.60652115e+02 -4.64008616e+00 -2.16195221e+01 1.28820538e+02 -6.7078 -3.7129 -0.0005 0.0002 0.0005 1.4851 11.1445 16.9383 27.9226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5123 16.6911 27.9153 35.1137 43.7792 52.9699 57.3540 62.8287 63.9994 128.6900 162.6854 181.9613 187.2487 189.6799 215.5273 218.3225 240.8552 270.6876 289.0900 318.4271 345.6821 403.5661 419.7296 490.9309 517.8668 539.2435 544.8653 556.4799 600.4354 629.1283 648.7212 657.2340 681.3143 724.3435 768.3788 777.3030 790.4084 792.8065 816.6331 833.4323 837.1037 846.6473 864.6721 893.6954 917.1272 947.9292 972.3960 993.3399 1007.6507 1022.3734 1057.0861 1062.7521 1068.1483 1080.5668 1086.0322 1086.5525 1109.2316 1122.6031 1129.4242 1136.7908 1183.6576 1242.5171 1244.6293 1249.6774 1276.4069 1317.3589 1326.5042 1343.3441 1345.1257 1364.5749 1398.6266 1401.1791 1409.4338 1441.3472 1442.1473 1446.2721 1472.2518 1472.3840 1479.4109 1481.5770 1482.0001 1487.8270 1610.2765 1630.6201 1646.7595 1669.7951 2996.6506 2997.0521 3000.2990 3001.3174 3008.4158 3046.1869 3050.4434 3051.3691 3096.3959 3098.9760 3100.7683 3104.2006 3105.6521 3169.0207 3171.0545 3188.1401 2.1649 4.8628 2.4659 3.3784 2.7819 3.3995 3.3089 5.1957 6.3585 5.4989 3.5672 3.3231 1.2271 1.6043 4.3376 6.6490 6.4192 5.7395 5.1367 4.8985 6.1169 5.2469 3.1482 4.2420 4.5866 3.6371 3.8777 4.2492 5.7884 5.0738 4.4835 5.6866 9.0825 4.5607 5.0830 5.2914 1.4037 1.3602 1.8479 5.5230 5.7392 3.3458 5.1467 1.6053 3.6885 1.3563 6.4943 3.2537 2.3294 2.0500 2.7942 3.3531 1.4788 2.9723 1.6354 1.6544 2.5601 1.0508 2.8203 1.4132 1.6197 1.1747 1.1779 3.6147 1.4852 1.2051 1.7175 1.6842 1.9823 1.2676 1.2100 1.2114 3.2789 1.0868 1.0838 4.6639 1.0391 1.0393 1.9922 1.0527 1.0510 1.4658 7.8613 8.1146 9.4452 10.0254 1.0587 1.0597 1.0399 1.0382 1.0574 1.0978 1.0969 1.0861 1.1004 1.1005 1.1145 1.1004 1.1003 1.0888 1.0940 1.0971 0.0001 0.0008 0.0011 0.0025 0.0031 0.0056 0.0064 0.0121 0.0153 0.0537 0.0556 0.0648 0.0254 0.0340 0.1187 0.1867 0.2194 0.2478 0.2529 0.2926 0.4307 0.5035 0.3268 0.6024 0.7247 0.6231 0.6783 0.7753 1.2295 1.1832 1.1117 1.4472 2.4840 1.4098 1.7681 1.8837 0.5167 0.5037 0.7261 2.2603 2.3695 1.4131 2.2672 0.7554 1.8279 0.7180 3.6180 1.8915 1.3935 1.2625 1.8396 2.2313 0.9941 2.0448 1.1365 1.1508 1.8559 0.7803 2.1196 1.0760 1.3370 1.0685 1.0751 3.3260 1.4256 1.2322 1.7806 1.7907 2.1132 1.3907 1.3945 1.4013 3.8377 1.3302 1.3281 5.7477 1.3271 1.3275 2.5690 1.3614 1.3600 1.9117 12.0100 12.7122 15.0911 16.4694 5.6011 5.6081 5.5153 5.5102 5.6385 6.0017 6.0136 5.9583 6.2161 6.2268 6.3132 6.2471 6.2526 6.4422 6.4812 6.5700 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