Gaussian 09 GINC-KIMIK2065 CBGUSER 000221632 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,7,8,5,6,10,11,4,9,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.1/rA:31OOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s3;s9;s2s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6992.inp" -scrdir="/scratch/" chk=000221632.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221632 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 4 9 11 12 9 5 6 14 7 15 16 8 17 18 8 19 20 21 22 10 11 23 24 25 26 13 27 28 29 30 31 1.4751 1.3718 1.4306 1.4579 1.211 1.5344 1.5358 1.1079 1.5369 1.1011 1.1088 1.5386 1.105 1.1035 1.541 1.1044 1.1022 1.1046 1.102 1.4988 1.5358 1.1109 1.1171 1.1038 1.1079 1.5176 1.1052 1.1035 1.095 1.0986 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 3 9 9 9 11 11 23 2 2 2 10 10 25 2 2 2 13 13 27 12 12 12 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 12 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 3 10 10 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 118.6858 114.9412 104.2023 108.2695 108.0115 108.4671 114.0987 113.2619 106.037 111.883 109.5322 112.1293 110.9785 106.3312 106.8316 110.5072 110.6982 111.2237 111.4159 106.2229 106.5954 110.5115 111.4224 110.5445 111.4172 106.409 106.951 110.3357 111.4447 110.3866 111.3272 106.4412 121.8957 108.7648 129.3392 113.0649 110.3378 108.8114 110.9078 108.5159 104.8351 110.5831 111.0378 101.8924 112.2379 110.7277 109.9007 103.8121 109.6356 107.8012 112.9885 112.7267 109.5859 111.3457 110.9647 111.2439 108.2353 108.2811 106.5869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 12 12 12 11 11 11 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 3 3 3 9 9 9 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 4 4 9 9 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 6 14 3 10 10 25 26 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 29 30 31 29 30 31 29 30 31 -147.5944 97.0876 -25.9144 1.5449 -178.2769 83.5127 -41.7672 -158.7485 -170.6863 -49.7074 69.5263 -130.0233 107.4401 -10.2063 -14.8444 -137.3811 104.9726 112.4209 -10.1158 -127.7621 113.9924 -7.1357 -124.5343 1.4947 -119.6333 122.968 -126.2487 112.6232 -4.7754 22.4432 -97.7204 144.1946 144.8233 24.6597 -93.4253 -96.4243 143.4121 25.3271 12.4594 -107.6296 134.3444 133.1312 13.0422 -104.9839 -108.5584 131.3526 13.3265 -21.7375 98.3189 -143.6963 98.4049 -141.5387 -23.5539 -143.4922 -23.4358 94.549 -148.7103 -23.856 90.6467 31.4854 156.3397 -89.1576 -100.1051 24.4933 147.7176 135.3504 -100.0512 23.1731 20.7059 145.3043 -91.4714 -176.0412 -55.409 63.0774 65.2607 -174.1071 -55.6207 -59.663 60.9692 179.4556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5917 LenP2D= 19546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.52D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00261 0.00383 0.00463 0.00524 0.00625 0.00852 0.01188 0.01946 0.02110 0.02318 0.03806 0.04063 0.04195 0.04218 0.04821 0.05009 0.05123 0.05216 0.05349 0.05464 0.05538 0.05686 0.05726 0.05769 0.05972 0.06070 0.06277 0.06688 0.06731 0.06927 0.07074 0.07278 0.07324 0.08990 0.09111 0.09685 0.11039 0.11119 0.11641 0.13121 0.13522 0.14069 0.14399 0.15876 0.16068 0.16105 0.19209 0.20638 0.22063 0.22398 0.22987 0.24344 0.25016 0.26194 0.27628 0.27682 0.27830 0.28660 0.29552 0.29862 0.30686 0.31767 0.32013 0.32432 0.32756 0.32894 0.32915 0.33100 0.33192 0.33199 0.33241 0.33297 0.33383 0.33454 0.33486 0.33601 0.33733 0.33828 0.33980 0.34286 0.35805 0.36749 0.38177 0.43631 0.51330 0.87189 RFO step: Lambda=-2.65941403D-08. 1 2 3 0.00208560 0.00000189 0.00000000 0.00000091 0.00000013 0.00000013 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 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 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 2.85845 2.63616 2.76665 2.78462 2.37221 2.93040 2.91946 2.08412 2.95333 2.08638 2.08567 2.92507 2.08506 2.09398 2.93351 2.09148 2.08601 2.09076 2.08644 2.87499 2.92352 2.09587 2.08427 2.09875 2.08389 2.88837 2.10243 2.09987 2.08913 2.08540 2.08627 2.03843 1.99736 1.85512 1.90859 1.86558 1.85191 2.00600 1.97219 1.85535 1.93983 1.89537 1.95398 1.94503 1.87437 1.81323 1.95632 1.89399 2.00156 1.92112 1.87556 1.82774 1.92316 1.95833 1.91426 1.96688 1.87377 1.79704 1.91604 1.97184 1.92369 1.97032 1.88413 2.15701 1.93527 2.19050 1.98024 1.86448 1.92183 1.89088 1.93125 1.87044 1.98738 1.93219 1.81616 1.90731 1.91033 1.90762 1.87109 1.91979 1.91532 1.92894 1.94739 1.88164 1.92744 1.92839 1.92783 1.89666 1.89402 1.88852 -2.76454 1.52649 -0.61406 -0.00104 3.11141 1.25216 -0.90492 -2.95245 2.92404 -1.26107 0.80625 -1.90230 2.25056 0.19240 0.12828 -2.00204 2.22299 2.32116 0.19084 -1.86732 1.48043 -0.69029 -2.75883 -0.51379 -2.68451 1.53014 -2.72718 1.38528 -0.68326 0.30471 -1.75265 2.44370 2.42601 0.36865 -1.71819 -1.75747 2.46836 0.38152 0.70047 -1.34796 2.83123 2.84166 0.79323 -1.31077 -1.32446 2.91030 0.80630 -0.61887 1.42415 -2.75065 1.44455 -2.79562 -0.68723 -2.75228 -0.70927 1.39912 2.57873 -1.62204 0.40342 -0.59268 1.48973 -2.76800 -1.46841 0.70210 2.79061 2.74754 -1.36514 0.72336 0.70181 2.87232 -1.32236 3.10981 -1.07446 1.01455 1.01758 3.11649 -1.07768 -1.07590 1.02301 3.11202 -0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 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 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00014 0.00027 -0.00019 0.00009 -0.00002 0.00016 -0.00020 -0.00003 0.00002 0.00002 0.00016 -0.00008 -0.00004 -0.00007 0.00002 -0.00002 0.00001 -0.00004 -0.00004 0.00005 0.00005 -0.00096 -0.00102 -0.00111 0.00020 -0.00005 -0.00120 -0.00098 -0.00108 0.00149 0.00154 0.00161 -0.00077 -0.00071 -0.00069 -0.00061 -0.00055 -0.00053 -0.00075 -0.00069 -0.00067 0.00043 0.00022 0.00040 0.00037 0.00016 0.00034 0.00059 0.00038 0.00056 0.00061 0.00073 0.00067 0.00049 0.00061 0.00055 0.00060 0.00072 0.00066 0.00001 0.00007 -0.00005 0.00019 0.00024 0.00012 0.00012 0.00017 0.00005 -0.00038 -0.00039 -0.00042 -0.00048 -0.00048 -0.00051 -0.00043 -0.00043 -0.00046 -0.00062 -0.00077 -0.00104 -0.00088 -0.00103 -0.00129 -0.00020 -0.00033 -0.00044 -0.00011 -0.00023 -0.00034 0.00005 -0.00007 -0.00018 0.00055 0.00049 0.00053 0.00037 0.00031 0.00035 0.00042 0.00036 0.00040 2.85823 2.63621 2.76651 2.78453 2.37225 2.93056 2.91945 2.08414 2.95327 2.08638 2.08567 2.92503 2.08507 2.09398 2.93347 2.09147 2.08602 2.09075 2.08645 2.87497 2.92347 2.09591 2.08428 2.09876 2.08390 2.88838 2.10246 2.09990 2.08913 2.08541 2.08624 2.03823 1.99729 1.85511 1.90873 1.86564 1.85190 2.00585 1.97217 1.85529 1.93976 1.89536 1.95399 1.94513 1.87439 1.81330 1.95637 1.89387 2.00167 1.92111 1.87545 1.82772 1.92312 1.95836 1.91419 1.96693 1.87383 1.79698 1.91607 1.97193 1.92366 1.97025 1.88416 2.15692 1.93529 2.19056 1.98035 1.86443 1.92181 1.89074 1.93151 1.87025 1.98747 1.93216 1.81632 1.90710 1.91030 1.90765 1.87111 1.91994 1.91523 1.92890 1.94731 1.88165 1.92742 1.92840 1.92779 1.89661 1.89408 1.88857 -2.76550 1.52548 -0.61517 -0.00084 3.11136 1.25096 -0.90589 -2.95353 2.92553 -1.25953 0.80785 -1.90308 2.24986 0.19172 0.12767 -2.00258 2.22246 2.32041 0.19016 -1.86798 1.48086 -0.69007 -2.75843 -0.51342 -2.68434 1.53048 -2.72659 1.38566 -0.68270 0.30532 -1.75193 2.44436 2.42651 0.36926 -1.71764 -1.75687 2.46907 0.38218 0.70049 -1.34789 2.83118 2.84185 0.79347 -1.31064 -1.32434 2.91047 0.80635 -0.61925 1.42376 -2.75107 1.44407 -2.79611 -0.68775 -2.75271 -0.70970 1.39866 2.57811 -1.62281 0.40238 -0.59356 1.48871 -2.76929 -1.46861 0.70177 2.79017 2.74743 -1.36538 0.72302 0.70187 2.87225 -1.32254 3.11036 -1.07397 1.01508 1.01795 3.11680 -1.07733 -1.07548 1.02337 3.11242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.007882 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.631846e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 4 9 11 12 9 5 6 14 7 15 16 8 17 18 8 19 20 21 22 10 11 23 24 25 26 13 27 28 29 30 31 1.5126 1.395 1.464 1.4736 1.2553 1.5507 1.5449 1.1029 1.5628 1.1041 1.1037 1.5479 1.1034 1.1081 1.5523 1.1068 1.1039 1.1064 1.1041 1.5214 1.5471 1.1091 1.103 1.1106 1.1027 1.5285 1.1126 1.1112 1.1055 1.1035 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 3 9 9 9 11 11 23 2 2 2 10 10 25 2 2 2 13 13 27 12 12 12 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 12 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 3 10 10 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 116.7932 114.4402 106.2904 109.3539 106.89 106.1069 114.9355 112.9983 106.3036 111.1439 108.5965 111.955 111.442 107.3936 103.8904 112.0889 108.5178 114.681 110.0721 107.4615 104.722 110.1888 112.2039 109.6791 112.6942 107.3591 102.9628 109.781 112.9781 110.2195 112.8908 107.953 123.5878 110.8827 125.5062 113.4591 106.8268 110.1129 108.3397 110.6523 107.1682 113.8683 110.7062 104.0586 109.2807 109.4539 109.2988 107.2053 109.9958 109.7395 110.5204 111.5769 107.8098 110.4341 110.4886 110.4566 108.6704 108.5196 108.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 12 12 12 11 11 11 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 3 3 3 9 9 9 23 23 23 24 24 24 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 9 9 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 6 14 3 10 10 25 26 13 27 28 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 29 30 31 29 30 31 29 30 -158.3967 87.4616 -35.1829 -0.0596 178.2706 71.7433 -51.8479 -169.1629 167.5352 -72.2542 46.1945 -108.9939 128.9478 11.0239 7.35 -114.7083 127.3678 132.9928 10.9345 -106.9894 84.8224 -39.5506 -158.0693 -29.4379 -153.8109 87.6705 -156.256 79.371 -39.1477 17.4586 -100.4196 140.0135 139.0002 21.1221 -98.4449 -100.6953 141.4265 21.8596 40.1341 -77.2323 162.2174 162.8152 45.4488 -75.1015 -75.8858 166.7478 46.1975 -35.4584 81.5976 -157.6006 82.7666 -160.1774 -39.3756 -157.6941 -40.6381 80.1637 147.7505 -92.936 23.1143 -33.9582 85.3553 -158.5945 -84.1336 40.2273 159.8899 157.4223 -78.2169 41.4458 40.211 164.5719 -75.7655 178.1791 -61.5622 58.1294 58.3032 178.5619 -61.7465 -61.6444 58.6143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,11,4,9,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.1/rA:31OOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s3;s9;s2s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.591055 0.000000 2.259163 3.524952 0.000000 1.475102 5.797125 2.732862 0.000000 2.375071 6.893609 4.075447 1.534406 0.000000 2.440264 6.411032 3.493137 1.535774 2.491163 0.000000 3.511395 8.089483 5.186074 2.453425 1.536867 2.474723 0.000000 3.432198 7.740230 4.927705 2.468630 2.467672 1.538554 1.540982 0.000000 1.371811 3.352420 1.210972 2.449578 3.603328 3.293409 4.779604 4.570314 0.000000 2.334728 2.439290 2.452308 3.731409 4.630155 4.469253 5.818992 5.603262 1.498769 0.000000 3.644326 1.430591 2.973669 4.916583 5.817645 5.788573 7.129334 7.008811 2.531516 1.535803 0.000000 4.839368 1.457874 3.172321 5.770178 7.062416 6.255014 8.177496 7.715593 3.490673 3.173153 2.435354 0.000000 6.042494 2.342010 4.480312 6.968673 8.319700 7.214001 9.315783 8.670686 4.762322 4.317258 3.674332 1.517627 0.000000 2.100995 5.734911 2.333475 1.107949 2.229403 2.220397 3.187291 3.290629 2.531568 3.983861 4.896307 5.505110 6.771218 0.000000 3.047244 7.278819 4.372746 2.196873 1.101102 3.356720 2.202118 3.377031 4.068255 5.137355 6.120728 7.409524 8.761446 2.403901 0.000000 2.309758 6.676418 4.354127 2.172919 1.108828 3.117745 2.193552 3.038208 3.600921 4.294603 5.517116 7.072527 8.321525 2.994547 1.768771 0.000000 2.417834 5.865021 3.439569 2.183708 3.237546 1.104980 3.318372 2.195225 3.083964 4.010056 5.398308 5.770112 6.579967 2.913654 4.194708 3.569500 0.000000 3.220383 6.729631 3.607469 2.185038 3.261281 1.103527 3.147682 2.196542 3.765599 5.070223 6.245813 6.332046 7.227647 2.364966 3.914936 4.060716 1.766375 0.000000 4.302266 8.812730 5.671385 3.027610 2.184300 3.054689 1.104412 2.188344 5.461912 6.635349 7.855322 8.776946 9.945859 3.444443 2.379465 3.041041 4.052495 3.397533 0.000000 4.148640 8.713960 6.056713 3.356655 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7.243441 5.780788 5.141446 5.261771 4.613913 2.176749 1.105522 6.542012 8.261394 7.613759 4.219456 5.850127 7.869011 7.803834 5.364254 5.865135 6.338087 5.274427 4.742696 5.391198 2.516933 2.553589 0.000000 6.173918 2.681313 5.421720 6.988486 8.270322 6.467331 8.417934 7.071842 5.387914 5.075778 3.981370 2.175956 1.103548 7.293675 9.167402 8.365913 5.409666 7.124507 9.148638 8.945997 6.543834 7.343870 6.033564 5.182500 4.113625 4.473588 3.101550 2.534130 1.794742 0.000000 5.526372 2.652755 5.491302 6.397195 7.451506 5.816176 7.408424 6.056427 5.102490 4.749295 4.087218 2.175894 1.104006 6.954919 8.455898 7.453708 4.872292 6.627916 8.222042 7.767119 5.344690 6.302395 5.790970 4.486040 4.600574 4.615687 2.538712 3.109765 1.793416 1.788258 0.000000 1.2345312 0.4027346 0.3424814 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6097 LenP2D= 20213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.16D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.397294335784 -616.509965383633 -0.112671047849 -616.622097094640 -0.112131711007 -615.765105038926 0.856992055713 -616.618363135407 -0.853258096481 -616.718807414470 -0.100444279063 -616.720300640974 -0.001493226504 -616.720502742715 -0.000202101741 -616.720535987853 -0.000033245138 -616.720538054864 -0.000002067012 -616.720639099453 -0.000101044589 -616.720639325218 -0.000000225766 -616.720639219353 0.000000105865 -616.720639378912 -0.000000159559 -616.720639382979 -0.000000004067 -616.720639383209 -0.000000000230 -616.720639383218 -0.000000000010 -616.720639383217 0.000000000002 -616.720639383 18 6.143636700930e+02 -3.098280352656e+03 1.038342552465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02919637e+00 -6.01938743e-02 -6.73330407e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005373196 -0.007016282 -0.014669688 0.015278956 0.003798190 -0.005828119 0.026312738 0.016214409 0.061415382 0.003319390 -0.005270688 0.000269401 -0.005372207 -0.006860985 0.000066445 0.001516574 0.010291733 0.006839052 -0.011458452 -0.003131254 0.002334301 -0.006420962 0.007950808 -0.006650934 -0.020041819 -0.012633814 -0.048965241 0.001502612 -0.004439046 -0.013289423 0.003958774 -0.006691034 -0.012554788 0.001863394 0.004254805 -0.005713252 0.004183546 0.004392860 0.003446722 -0.001609032 0.001478238 -0.002556894 -0.000245849 -0.001549190 0.001659120 0.001783336 0.003780674 0.002115660 0.000865529 -0.001719982 0.000955044 -0.000185135 -0.000424563 0.001460860 -0.000025348 0.000619279 0.001675658 -0.001804475 -0.000672642 -0.000428430 0.000289023 -0.000640867 -0.000919491 -0.001523676 0.001363613 -0.000136237 -0.001290341 0.002507799 0.005988549 0.001340264 -0.004907889 0.003806512 -0.002747939 -0.003489171 0.002609050 -0.007242198 -0.002684744 0.002678076 0.001926714 0.001727699 0.004138235 0.000661640 0.000819150 0.006890787 0.001558095 0.004306357 0.005567748 0.002779329 -0.003533650 0.000388591 -0.003799285 0.002160190 -0.002592697 0.061415382 0.010240070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.738081633404 -616.738087911482 -0.000006278078 -616.738087703430 0.000000208052 -616.738087953564 -0.000000250134 -616.738087965886 -0.000000012322 -616.738087968752 -0.000000002866 -616.738087968863 -0.000000000111 -616.738087968861 0.000000000002 -616.738087969 8 6.137052683925e+02 -3.123976693793e+03 1.051533124792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801160 -18.757796 -18.754148 -10.026084 -9.957314 -9.942753 -9.935112 -9.913350 -9.898654 -9.897871 -9.895700 -9.893990 -9.880432 -1.001959 -0.926492 -0.921987 -0.763222 -0.713380 -0.675135 -0.648259 -0.645306 -0.588180 -0.544417 -0.525444 -0.514215 -0.482116 -0.456871 -0.443457 -0.434625 -0.422506 -0.415424 -0.406050 -0.392954 -0.377575 -0.374547 -0.349875 -0.343123 -0.331467 -0.328451 -0.324554 -0.314295 -0.311223 -0.302848 -0.301092 -0.297676 -0.287710 -0.279238 -0.254996 -0.251746 -0.226136 -0.199238 -0.044738 0.047992 0.064492 0.071846 0.094164 0.095716 0.101903 0.109190 0.111514 0.117594 0.123628 0.128974 0.135905 0.141064 0.145163 0.157184 0.165503 0.170283 0.179311 0.181857 0.186437 0.189563 0.193523 0.201852 0.208584 0.214084 0.219450 0.226175 0.229770 0.242572 0.265707 0.269086 0.273877 0.281125 0.283314 0.289075 0.291457 0.297310 0.314659 0.317484 0.326107 0.333918 0.338849 0.360220 0.368448 0.374503 0.386181 0.404029 0.409877 0.419017 0.430620 0.437831 0.449998 0.456980 0.459798 0.475379 0.486255 0.505318 0.516645 0.566047 0.579112 0.633050 0.662672 0.693173 0.720682 0.776895 0.817011 0.830450 0.853164 0.868186 0.884722 0.896751 0.905919 0.923550 0.937004 0.960634 0.976703 0.988523 0.998065 1.019609 1.026662 1.033247 1.066776 1.086134 1.088975 1.094021 1.108377 1.117999 1.121933 1.146922 1.177647 1.189219 1.220779 1.258468 1.270000 1.307570 1.365404 1.380453 1.442802 1.692625 1.740591 1.775241 22.394285 22.456298 22.498654 22.548551 22.582950 22.613668 22.638412 22.641674 22.659537 22.670897 41.521406 41.532320 41.562911 29.115459 29.116983 29.118182 15.957063 15.959865 15.959526 15.959957 15.955236 15.956954 15.957234 15.958633 15.958272 15.956566 2.478822 2.730121 2.544138 1.401164 1.511128 1.531978 1.493657 1.479520 1.606703 1.601271 1.465313 1.387152 1.527063 1.235446 1.211390 1.158385 1.332459 1.203368 1.426502 1.656120 1.227339 1.288404 1.367622 1.293044 1.443212 1.337073 1.337546 1.531555 1.432571 1.175376 1.278583 1.311189 1.460124 1.505329 2.091319 2.240445 2.398725 2.221549 2.266184 2.029546 1.754204 1.420587 1.255978 1.141267 1.154555 1.086617 1.238890 1.122267 1.188901 1.216618 1.351487 1.400158 1.543633 1.219040 1.447685 1.115189 1.237469 1.149534 1.221778 1.484492 1.329530 1.353754 1.390847 1.623454 1.506512 1.420680 1.426705 1.339918 1.778420 1.425037 1.292492 1.374466 1.323830 1.392952 1.345618 1.523578 1.536558 1.373305 1.410244 1.689404 1.990770 1.671691 2.092120 2.294083 1.510001 1.786363 1.770818 2.077334 2.384254 2.314626 2.692608 2.551389 1.956353 1.948904 2.541433 2.473302 2.010483 1.904739 1.922223 1.741063 2.493241 2.285507 2.555978 2.358698 2.803836 2.805725 2.697757 2.794410 2.868946 3.048323 3.021788 2.960035 2.943026 2.936098 3.055929 2.746707 2.881611 3.015511 2.894917 2.917888 2.644444 2.604149 2.713272 2.615721 2.662452 2.649323 2.676954 2.706974 2.709623 2.827776 2.767672 2.719338 2.650121 2.833614 2.740219 2.909294 2.989263 5.096420 5.225961 5.220072 57.407259 57.418278 57.398508 57.406588 57.408614 57.410839 57.381948 57.381663 57.375273 57.371127 105.848766 105.846082 105.841122 6.137052683925D+02 PT2909.400S Mon Dec 4 19:02:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272861 -0.261408 -0.225880 -0.016650 -0.483489 -0.453784 -0.440587 -0.447590 0.250593 -0.527418 -0.291066 -0.233093 -0.689292 0.270116 0.228138 0.239494 0.234100 0.227304 0.217330 0.225352 0.221324 0.226568 0.246968 0.259605 0.199464 0.221019 0.232628 0.189940 0.202698 0.228425 0.222054 0.00000 -9.94275 -9.93511 -9.91335 -9.89865 -9.89787 -9.89570 -9.89399 -9.88043 -1.00196 -0.92649 -0.92199 -0.76322 -0.71338 -0.67513 -0.64826 -0.64531 -0.58818 -0.54442 -0.52544 -0.51421 -0.48212 -0.45687 -0.44346 -0.43462 -0.42251 -0.41542 -0.40605 -0.39295 -0.37758 -0.37455 -0.34987 -0.34312 -0.33147 -0.32845 -0.32455 -0.31430 -0.31122 -0.30285 -0.30109 -0.29768 -0.28771 -0.27924 -0.25500 -0.25175 -0.22614 -0.19924 -0.04474 0.04799 0.06449 0.07185 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85921 0.95341 0.90578 1.01710 1.21578 1.17238 0.19976 0.43808 0.38933 1.13240 0.85938 0.94643 0.90423 1.27030 0.95999 1.17772 0.45299 0.17720 0.37949 1.13253 0.85916 0.97375 0.86209 1.25511 1.05250 1.07050 0.43908 0.39089 0.22374 1.17454 0.81399 0.75114 0.57687 0.78301 0.92293 0.81047 0.00595 0.10432 0.07580 1.17429 0.81422 0.72550 0.63833 0.86397 0.88324 0.91618 0.12692 0.12957 0.20240 1.17431 0.81419 0.72779 0.62748 0.92325 0.83866 0.89845 0.23943 0.04928 0.14947 1.17433 0.81428 0.72636 0.61372 0.88774 0.83615 0.92362 0.13637 0.07529 0.23539 1.17432 0.81427 0.72641 0.61750 0.85899 0.89880 0.89392 0.09695 0.17974 0.16459 1.17467 0.81392 0.80969 0.24414 0.81173 0.72193 0.89260 0.04977 0.16522 0.05471 1.17424 0.81417 0.72758 0.64936 0.87242 0.93043 0.89060 0.07690 0.21297 0.16457 1.17442 0.81421 0.74570 0.60425 0.87518 0.73258 0.97359 0.11645 0.06289 0.19784 1.17443 0.81425 0.74788 0.59631 0.91407 0.82785 0.83589 0.13975 0.03668 0.12235 1.17423 0.81434 0.72621 0.68304 0.91165 0.87789 0.92568 0.20189 0.14391 0.22164 0.51493 0.22294 0.51446 0.26613 0.51016 0.24718 0.51311 0.24060 0.51118 0.28096 0.51529 0.27370 0.51528 0.26557 0.51310 0.26982 0.51505 0.26025 0.50385 0.25995 0.50551 0.23449 0.50986 0.27739 0.51669 0.26514 0.51766 0.29081 0.51372 0.28362 0.50816 0.29093 0.50906 0.26366 0.50872 0.26490 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283281 -0.260136 -0.259355 -0.019028 -0.474630 -0.442318 -0.423241 -0.425489 0.261625 -0.513222 -0.297117 -0.209476 -0.680490 0.262130 0.219407 0.242658 0.246289 0.207867 0.211006 0.219143 0.217079 0.224704 0.236201 0.259993 0.212746 0.218172 0.191530 0.202662 0.200908 0.227282 0.226378 0.00000 -9.10084277e-01 1.20414008e-01 -5.43176351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3132 0.3061 -0.1381 2.3374 -79.7118 -75.5858 -82.7230 -1.1824 -0.1071 5.3693 -0.3716 3.7544 -3.3828 -1.1824 -0.1071 5.3693 -65.1774 -9.7813 11.7236 -0.2858 -7.4010 25.3559 -20.8035 0.4840 -4.0864 10.4016 -3233.2854 -936.0332 -380.9156 25.7498 222.7492 26.1478 -21.0105 167.5543 -32.7076 -650.0508 -598.9995 -218.6366 4.0023 32.2683 6.6198 0 -616.738088 4.545E-9 1.616E-5 -0.2762525,2.7913055,-2.515053,-0.8790496,-0.0796512,3.9919398 C01 [X(C10H18O3)] -0.9100843 0.120414 -0.0543176 @ -0.000050019 0.000014680 0.000019796 0.000021605 -0.000019224 0.000034310 -0.000017674 0.000003367 0.000012049 0.000064241 -0.000009608 -0.000001778 -0.000033499 0.000007092 -0.000020696 -0.000000775 -0.000000468 -0.000023296 0.000006355 -0.000010464 -0.000004643 -0.000003573 0.000001433 0.000006192 0.000031673 -0.000000064 0.000006322 0.000037230 0.000023286 0.000038797 -0.000014448 0.000022056 -0.000032699 -0.000035214 -0.000000410 -0.000046288 0.000001274 0.000012905 -0.000011808 -0.000004215 -0.000001291 0.000010657 0.000005637 -0.000005086 0.000009601 0.000007661 -0.000005862 0.000006952 0.000003375 0.000003457 0.000001785 -0.000001214 -0.000001138 -0.000002814 0.000005775 -0.000004129 0.000005081 -0.000003843 -0.000007149 0.000000229 -0.000004767 -0.000011641 -0.000003189 -0.000006646 -0.000000539 -0.000011411 0.000004415 -0.000006333 0.000002151 -0.000013818 -0.000013746 -0.000004015 -0.000002078 0.000003549 0.000008101 -0.000000516 -0.000012234 0.000005453 0.000003633 0.000003040 0.000009677 0.000007574 0.000007755 0.000001255 0.000000697 0.000004213 -0.000005920 -0.000001118 0.000008216 -0.000006338 -0.000007728 -0.000005664 -0.000003514 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,11,4,9,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.1/rA:31OOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s3;s9;s2s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000221632 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,7,8,5,6,10,11,4,9,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.1/rA:31OOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s3;s9;s2s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7935.inp" -scrdir="/scratch/" chk=000221632-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221632 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000214 0.000060 0.109511 0.031034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.320076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.0002032522 166 384 166 51 51 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 31 31 31 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,11,4,9,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.1/rA:31OOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s3;s9;s2s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203521 0.000000 2.336531 3.721307 0.000000 1.512626 5.395431 2.787986 0.000000 2.451250 6.578963 4.238975 1.550699 0.000000 2.494731 5.443411 3.378207 1.544913 2.474005 0.000000 3.406125 7.095270 5.219597 2.491544 1.562835 2.425639 0.000000 3.123024 6.081259 4.673885 2.435333 2.466840 1.547882 1.552346 0.000000 1.394997 3.300604 1.255318 2.477178 3.721634 3.248874 4.705980 4.214072 0.000000 2.402837 2.523850 2.471600 3.813182 4.805276 4.544581 5.747574 5.236358 1.521376 0.000000 3.712441 1.464048 2.977984 4.983740 6.162086 5.421168 6.981774 6.226054 2.565531 1.547062 0.000000 4.010443 1.473555 3.402766 4.870848 6.168416 4.553944 6.482630 5.277153 3.242378 3.146510 2.469814 0.000000 5.336791 2.416604 4.879215 6.101758 7.320885 5.504096 7.379433 6.011147 4.729097 4.558640 3.757219 1.528458 0.000000 2.115115 5.695897 2.436127 1.102867 2.250117 2.221364 3.364517 3.404625 2.564570 4.020939 5.092431 5.187735 6.511420 0.000000 3.268073 7.448522 4.706249 2.204257 1.104063 3.192789 2.225228 3.352726 4.378870 5.531363 6.897462 7.043474 8.253165 2.421828 0.000000 2.373927 6.429611 4.467307 2.171266 1.103691 3.258347 2.218486 3.074955 3.691601 4.471061 5.940919 6.254314 7.435243 2.882951 1.779219 0.000000 2.624692 4.611583 2.981905 2.210473 3.422097 1.103366 3.427280 2.244919 2.960796 4.158851 4.759701 3.570820 4.468481 2.721870 4.188785 4.042413 0.000000 3.416692 6.311705 3.878911 2.168409 2.934534 1.108085 2.790313 2.191141 4.041181 5.448507 6.254866 5.313847 6.208943 2.428684 3.326689 3.916305 1.782976 0.000000 4.272936 7.978594 5.809904 3.085184 2.204825 2.851095 1.106762 2.189026 5.486887 6.659511 7.854376 7.251766 8.117916 3.719057 2.387746 3.052420 3.913450 2.776848 0.000000 3.990337 7.556732 6.043982 3.379990 2.228199 3.400402 1.103869 2.224983 5.361296 6.197027 7.487303 7.061211 7.884846 4.307132 2.850584 2.414925 4.303549 3.861711 1.781143 0.000000 2.931919 5.458821 4.705664 2.810994 2.888199 2.186130 2.195689 1.106384 4.010736 4.747690 5.715909 4.795910 5.463535 3.880153 3.932865 3.123129 2.510655 3.094918 3.086063 2.466347 0.000000 4.172521 6.725717 5.506590 3.421574 3.438273 2.224700 2.227593 1.104096 5.160386 6.180094 7.037008 5.765300 6.271668 4.284705 4.191662 4.106523 2.732423 2.493535 2.454711 2.741319 1.787783 0.000000 2.905450 3.419946 2.933980 4.254959 5.083331 5.256168 6.227707 5.956625 2.126396 1.109088 2.168697 4.192264 5.604057 4.308349 5.658944 4.621794 5.019376 6.101525 7.120340 6.636022 5.524147 6.967781 0.000000 2.457301 2.672152 3.317092 3.960037 4.707590 4.593152 5.472867 4.957181 2.164514 1.102950 2.193976 3.333894 4.550556 4.435659 5.562137 4.226082 4.272653 5.613887 6.480465 5.748513 4.276464 5.888351 1.780095 0.000000 4.020112 2.127608 2.589515 5.070964 6.395019 5.495840 7.286385 6.530136 2.675860 2.182093 1.110611 2.690764 4.017095 4.957100 7.017085 6.318727 4.795203 6.175915 8.053644 7.922628 6.187404 7.312442 2.622326 3.090774 0.000000 4.552383 2.035646 3.948415 5.910386 6.978655 6.448815 7.851479 7.170127 3.479171 2.178492 1.102750 3.353496 4.422317 6.015453 7.696649 6.627426 5.828873 7.310357 8.767922 8.272276 6.584798 8.007369 2.381377 2.631339 1.805282 0.000000 3.168556 2.128464 3.089541 3.953515 5.173130 3.561554 5.395311 4.179792 2.729963 2.933476 2.840847 1.112560 2.183155 4.427002 6.096112 5.289836 2.636088 4.409785 6.182480 5.960187 3.686025 4.701622 4.035336 2.946273 3.181128 3.814529 0.000000 4.196937 2.124193 2.960870 4.867067 6.308302 4.578974 6.736867 5.578914 3.221156 3.405167 2.639229 1.111204 2.195485 4.955263 7.062551 6.516549 3.568540 5.162901 7.397440 7.450120 5.299407 6.062831 4.340335 3.898712 2.377760 3.589611 1.796891 0.000000 5.621663 3.390203 5.154766 6.131601 7.353089 5.282847 7.243441 5.780789 5.141446 5.261770 4.613913 2.176749 1.105521 6.542012 8.261394 7.613760 4.219455 5.850127 7.869012 7.803834 5.364255 5.865135 6.338087 5.274427 4.742696 5.391198 2.516933 2.553588 0.000000 6.173918 2.681313 5.421720 6.988487 8.270322 6.467330 8.417934 7.071842 5.387914 5.075778 3.981369 2.175956 1.103548 7.293675 9.167402 8.365914 5.409665 7.124507 9.148638 8.945997 6.543835 7.343870 6.033565 5.182500 4.113625 4.473588 3.101550 2.534130 1.794742 0.000000 5.526372 2.652755 5.491302 6.397195 7.451506 5.816175 7.408423 6.056427 5.102490 4.749295 4.087218 2.175894 1.104006 6.954919 8.455898 7.453708 4.872291 6.627916 8.222041 7.767119 5.344689 6.302394 5.790971 4.486040 4.600574 4.615688 2.538712 3.109764 1.793416 1.788259 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,11,4,9,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.1/rA:31OOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s3;s9;s2s10;s2;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2345313 0.4027346 0.3424814 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= 6555 NPrTT= 32712 LenC2= 6097 LenP2D= 20213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.16D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.421221427813 -616.525654126632 -0.104432698820 -616.592311160991 -0.066657034359 -616.023062170579 0.569248990412 -616.685138943404 -0.662076772825 -616.724981668267 -0.039842724863 -616.737496632181 -0.012514963913 -616.737954406547 -0.000457774366 -616.737978031553 -0.000023625006 -616.737981253087 -0.000003221534 -616.738096871573 -0.000115618486 -616.738096969753 -0.000000098179 -616.738096909011 0.000000060742 -616.738097007882 -0.000000098871 -616.738097010320 -0.000000002439 -616.738097010417 -0.000000000096 -616.738097010437 -0.000000000020 -616.738097010 17 6.137053308996e+02 -3.123976655613e+03 1.051533024451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408286. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.17D+02 3.98D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 4.38D+01 1.64D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.52D-01 3.32D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 3.66D-05 5.32D-04. 43 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 2.16D-09 4.33D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 1.04D-13 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.595 -3.937 114.119 1.309 2.257 99.304 188.472 -7.614 167.691 4.796 0.849 189.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1309.200S Mon Dec 4 19:08:33 2017 -18.80116 -18.75780 -18.75415 -10.02608 -9.95731 -9.94275 -9.93511 -9.91335 -9.89866 -9.89786 -9.89569 -9.89399 -9.88043 -1.00196 -0.92649 -0.92199 -0.76323 -0.71338 -0.67514 -0.64826 -0.64530 -0.58818 -0.54442 -0.52545 -0.51421 -0.48212 -0.45688 -0.44346 -0.43463 -0.42250 -0.41542 -0.40605 -0.39295 -0.37758 -0.37455 -0.34988 -0.34313 -0.33147 -0.32845 -0.32455 -0.31429 -0.31122 -0.30285 -0.30109 -0.29768 -0.28771 -0.27924 -0.25500 -0.25175 -0.22614 -0.19924 -0.04474 0.04800 0.06449 0.07185 0.09416 0.09572 0.10190 0.10919 0.11151 0.11759 0.12363 0.12897 0.13590 0.14107 0.14516 0.15719 0.16550 0.17029 0.17931 0.18186 0.18643 0.18956 0.19352 0.20186 0.20859 0.21409 0.21946 0.22618 0.22977 0.24258 0.26571 0.26909 0.27388 0.28112 0.28332 0.28908 0.29146 0.29731 0.31467 0.31749 0.32612 0.33393 0.33885 0.36022 0.36844 0.37450 0.38620 0.40403 0.40989 0.41901 0.43063 0.43783 0.45000 0.45698 0.45979 0.47538 0.48626 0.50531 0.51665 0.56606 0.57914 0.63305 0.66267 0.69318 0.72069 0.77691 0.81701 0.83045 0.85316 0.86820 0.88473 0.89675 0.90592 0.92354 0.93700 0.96063 0.97671 0.98850 0.99806 1.01961 1.02666 1.03324 1.06678 1.08614 1.08898 1.09402 1.10837 1.11800 1.12193 1.14692 1.17765 1.18922 1.22078 1.25846 1.27000 1.30757 1.36541 1.38045 1.44280 1.69262 1.74059 1.77524 22.39428 22.45630 22.49865 22.54855 22.58295 22.61367 22.63841 22.64167 22.65954 22.67090 41.52140 41.53232 41.56291 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283263 -0.260134 -0.259388 -0.019271 -0.474440 -0.442229 -0.423064 -0.425563 0.261707 -0.513188 -0.297156 -0.209411 -0.680540 0.262167 0.219359 0.242620 0.246289 0.207826 0.210934 0.219114 0.217070 0.224702 0.236189 0.259987 0.212739 0.218195 0.191507 0.202642 0.200910 0.227292 0.226396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.283263 -0.260134 -0.259388 0.242896 -0.012460 0.011886 0.006984 0.016209 0.261707 -0.017012 0.133778 0.184738 -0.025942 0.00000 -9.00551706e-01 6.83792135e-02 -1.72237365e-01 1.35594879e+02 -3.93657074e+00 1.14119346e+02 1.30891806e+00 2.25681242e+00 9.93043624e+01 -16.7396 -6.8406 -0.0009 -0.0002 0.0006 9.7722 18.2610 20.9513 47.8423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6774 18.6908 47.3481 66.9430 84.7504 93.6871 100.2752 160.2081 213.7809 220.7396 237.3764 278.5622 309.3464 340.2591 395.1852 427.8117 499.4516 544.0443 580.4085 644.1684 685.5666 762.5591 768.2627 802.6225 820.1995 843.5008 854.6672 892.9844 901.9559 913.0675 935.5542 936.0215 994.8434 1009.9936 1013.7026 1042.1291 1058.0177 1076.1674 1094.5390 1114.6189 1126.7338 1140.3313 1154.5092 1161.5210 1196.1998 1201.5299 1218.9241 1252.0548 1261.6512 1264.6258 1286.0548 1302.8371 1308.3874 1321.8763 1326.9981 1342.3959 1362.9830 1377.9911 1394.1277 1425.3515 1452.5949 1457.0681 1459.4764 1459.6087 1468.3161 1476.6732 1480.5893 1490.5039 1626.5304 2927.1518 2969.5881 2985.9120 2992.1090 2993.1910 2994.2842 2995.5388 3004.0192 3019.0044 3055.8514 3066.0169 3068.5212 3076.6861 3076.8922 3083.9249 3089.0771 3089.9089 3099.6902 2.4912 3.8245 3.2091 4.7785 2.3513 2.9602 3.0508 2.9966 2.2827 2.7655 1.3083 3.3138 2.0935 2.9679 3.4003 2.3466 2.5430 2.8580 2.4685 4.1209 2.3505 2.9984 2.8901 2.0236 1.0877 3.2534 2.3510 2.5828 2.6330 2.0463 2.9473 1.4540 2.2338 1.6125 2.2302 2.6315 1.7826 4.4173 1.7863 2.0580 2.1921 1.6969 1.5869 1.5136 1.4976 1.3283 1.3773 1.1656 1.2213 1.2152 1.3248 1.3044 1.2856 1.5365 1.3963 1.5310 1.2241 1.2646 1.2862 1.0965 1.0877 1.0865 1.0758 1.0437 1.0841 1.0537 1.0995 1.0758 9.4740 1.0579 1.0656 1.1033 1.0362 1.0654 1.0646 1.0628 1.0625 1.0628 1.0948 1.0934 1.0993 1.0992 1.1011 1.0957 1.1034 1.0990 1.1010 0.0004 0.0008 0.0042 0.0126 0.0100 0.0153 0.0181 0.0453 0.0615 0.0794 0.0434 0.1515 0.1180 0.2025 0.3129 0.2530 0.3737 0.4984 0.4899 1.0075 0.6509 1.0273 1.0050 0.7681 0.4311 1.3638 1.0118 1.2135 1.2621 1.0052 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