Gaussian 09 GINC-KIMIK2021 CBGUSER 000239554 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 220.1366999999999 0 1 AuxInfo=1/0/N:9,10,17,16,12,14,11,5,6,8,15,13,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:35OOOOCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s3s11;s12;s4s13s14;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12769.inp" -scrdir="/scratch/" chk=000239554.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 000239554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 16 17 17 17 5 7 6 7 13 16 15 17 6 9 18 10 19 8 20 11 12 21 22 23 24 25 26 13 27 14 28 15 15 29 30 31 32 33 34 35 1.4532 1.4363 1.4584 1.4386 1.3777 1.4488 1.3755 1.4488 1.5554 1.5178 1.1102 1.517 1.1096 1.5121 1.1076 1.4105 1.389 1.0985 1.1001 1.0943 1.0989 1.0944 1.0992 1.3865 1.0897 1.4076 1.0912 1.4353 1.3892 1.0856 1.0979 1.0935 1.0937 1.0982 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 13 15 1 1 1 6 6 9 2 2 2 5 5 10 1 1 1 2 2 8 7 7 11 5 5 5 21 21 22 6 6 6 24 24 25 8 8 13 8 8 14 3 3 11 12 12 15 4 4 13 3 3 3 30 30 31 4 4 4 33 33 34 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 16 17 6 9 18 9 18 18 5 10 19 10 19 19 2 8 20 8 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 11 15 15 15 29 29 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 109.0659 109.518 116.8444 117.0777 104.0815 109.7624 102.9151 113.4114 113.5845 112.1563 104.7324 106.4841 105.4752 113.9388 113.0033 112.2961 105.3126 112.0065 106.6122 111.2838 107.0705 114.02 118.9935 120.1629 120.8207 110.6313 111.6481 112.0553 106.1442 107.9259 108.1817 111.5169 111.9529 110.573 108.3997 106.1181 108.0424 119.2245 118.7511 122.0212 120.4513 119.8983 119.6482 126.7476 113.2104 120.0414 119.4091 119.297 121.2938 113.1462 126.8015 120.0519 101.4622 110.4589 110.48 111.0596 111.021 111.904 101.4366 110.4782 110.4533 110.9671 110.9956 112.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 7 7 7 6 6 6 16 16 13 13 13 17 17 15 15 15 1 1 1 9 9 9 18 18 18 1 1 1 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 1 1 2 2 20 20 7 7 12 12 7 7 11 11 8 8 27 27 8 8 28 28 3 3 11 11 12 12 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 7 7 7 6 6 6 7 7 7 13 13 16 16 16 15 15 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 9 18 2 8 20 5 10 19 1 8 20 11 15 30 31 32 13 14 33 34 35 2 10 19 2 10 19 2 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 13 27 13 27 14 28 14 28 3 15 3 15 15 29 15 29 4 14 4 14 4 13 4 13 21.3795 -100.3156 140.112 -28.1711 92.9323 -141.7054 -10.3239 -131.3446 109.1528 23.5456 -98.0287 136.759 -1.8718 178.383 -179.3113 62.8503 -61.5081 -178.9818 1.2324 179.4365 61.7096 -62.8144 -6.5721 109.388 -120.8623 112.6683 -131.3717 -1.6219 -117.7302 -1.7701 127.9796 -56.9623 61.0129 -177.452 -172.8928 -54.9176 66.6175 56.7867 174.7619 -63.7031 61.7636 -176.5866 -56.058 -53.1679 68.4819 -170.9895 176.7297 -61.6205 58.9081 -147.341 34.3843 -29.7517 151.9736 91.4805 -86.7942 -177.9494 2.6864 0.3136 -179.0506 177.9573 -2.5849 -0.2854 179.1724 -179.8021 -0.0726 -0.4596 179.2699 0.0109 -179.8705 -179.4483 0.6703 -0.235 179.5669 -179.9991 -0.1972 -180.0 0.2275 -0.1211 -179.8936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8680 LenP2D= 28310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.37D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00467 0.00532 0.00627 0.01044 0.01047 0.01500 0.01830 0.01910 0.01976 0.01990 0.02004 0.02010 0.02093 0.02099 0.02125 0.02170 0.02217 0.03935 0.04122 0.04711 0.04837 0.05683 0.05717 0.05737 0.05785 0.06593 0.07168 0.08272 0.08854 0.09766 0.09910 0.09975 0.10600 0.10606 0.13606 0.15380 0.15796 0.15952 0.15993 0.16000 0.16000 0.16000 0.16002 0.16002 0.16009 0.16014 0.16059 0.16088 0.16121 0.16181 0.16927 0.17647 0.18907 0.22015 0.22680 0.23561 0.24635 0.24837 0.24958 0.25139 0.25519 0.26647 0.29021 0.30544 0.31231 0.32001 0.32599 0.32677 0.32951 0.33739 0.33788 0.33818 0.33888 0.33898 0.33930 0.34283 0.34330 0.34399 0.34413 0.34427 0.34474 0.34663 0.34774 0.35004 0.35352 0.35695 0.36558 0.38432 0.38749 0.40005 0.41198 0.42135 0.44862 0.46330 0.46742 0.47796 0.49838 0.51150 RFO step: Lambda=-2.29240017D-08. 1 2 3 0.00233206 0.00000217 0.00000000 0.00000974 0.00000968 0.00000968 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.82960 2.79018 2.81449 2.77336 2.64610 2.76669 2.64514 2.76639 2.94343 2.89283 2.09365 2.88180 2.09924 2.88901 2.08679 2.68256 2.65953 2.08518 2.08631 2.09147 2.08633 2.08891 2.08510 2.66399 2.06746 2.67572 2.06746 2.70965 2.66746 2.06752 2.07834 2.09348 2.09317 2.07829 2.09350 2.09366 1.87150 1.81651 2.04144 2.04250 1.82699 1.92461 1.85501 1.99674 1.91793 1.93456 1.80200 1.89357 1.89655 2.01208 1.90879 1.94292 1.84812 1.95206 1.87890 1.96053 1.85500 1.96215 2.07957 2.11578 2.08673 1.92871 1.92911 1.92801 1.89255 1.88552 1.89887 1.92574 1.92814 1.93222 1.89792 1.89195 1.88683 2.10708 2.06671 2.10919 2.09812 2.08059 2.10442 2.17725 2.01854 2.08739 2.10544 2.08129 2.09645 2.02058 2.18101 2.08159 1.83240 1.94446 1.94382 1.91602 1.91649 1.90939 1.83172 1.94468 1.94444 1.91530 1.91532 1.91096 -0.00704 -2.16269 2.02259 -0.39850 1.74239 -2.37703 -0.64560 -2.78851 1.37978 0.65865 -1.47685 2.65369 -0.01528 3.13129 -3.13426 1.07603 -1.06114 -3.14008 0.00244 3.14140 1.06965 -1.07014 0.39887 2.46076 -1.61778 2.50737 -1.71392 0.49072 -1.58674 0.47515 2.67979 -1.02479 1.07028 -3.11039 -3.07835 -0.98328 1.11924 1.02452 3.11959 -1.06108 1.00618 3.10540 -1.08822 -1.00382 1.09540 -3.09822 3.09226 -1.09170 0.99786 -2.72727 0.46526 -0.65179 2.54074 1.43962 -1.65104 -3.09829 0.06447 -0.00677 -3.12719 3.09545 -0.05670 0.00500 3.13603 -3.13141 0.00503 -0.01151 3.12493 -0.00157 3.13971 -3.13246 0.00882 -0.00536 3.13536 3.14094 -0.00153 3.14044 -0.00018 -0.00084 -3.14147 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00013 -0.00004 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 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0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00014 0.00007 -0.00004 -0.00010 -0.00013 0.00022 0.00027 -0.00012 -0.00013 -0.00021 0.00004 0.00007 0.00004 0.00003 0.00001 0.00007 -0.00003 0.00014 -0.00009 -0.00008 -0.00001 -0.00010 0.00008 0.00001 -0.00008 0.00013 -0.00004 -0.00005 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00214 -0.00233 -0.00223 0.00155 0.00148 0.00154 -0.00104 -0.00100 -0.00108 -0.00030 -0.00026 -0.00014 -0.00010 -0.00008 0.00005 0.00005 0.00004 -0.00030 -0.00026 0.00023 0.00024 0.00025 0.00196 0.00190 0.00198 0.00189 0.00182 0.00190 0.00182 0.00175 0.00183 0.00001 -0.00002 0.00009 0.00005 0.00003 0.00014 0.00011 0.00009 0.00020 -0.00003 -0.00003 -0.00004 0.00018 0.00018 0.00016 0.00009 0.00009 0.00007 -0.00137 -0.00136 -0.00136 -0.00135 -0.00152 -0.00151 0.00008 0.00019 0.00007 0.00019 -0.00004 0.00002 -0.00003 0.00004 -0.00004 -0.00006 -0.00016 -0.00018 -0.00002 -0.00001 -0.00009 -0.00008 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00002 2.82954 2.79028 2.81445 2.77344 2.64612 2.76669 2.64513 2.76638 2.94323 2.89281 2.09370 2.88177 2.09925 2.88896 2.08680 2.68254 2.65953 2.08518 2.08632 2.09145 2.08634 2.08892 2.08510 2.66399 2.06746 2.67572 2.06745 2.70963 2.66746 2.06752 2.07834 2.09347 2.09317 2.07829 2.09350 2.09366 1.87155 1.81637 2.04151 2.04245 1.82689 1.92448 1.85523 1.99702 1.91781 1.93442 1.80180 1.89362 1.89661 2.01212 1.90882 1.94293 1.84819 1.95203 1.87904 1.96044 1.85493 1.96214 2.07947 2.11586 2.08674 1.92863 1.92924 1.92797 1.89250 1.88551 1.89891 1.92577 1.92814 1.93221 1.89790 1.89195 1.88681 2.10709 2.06674 2.10916 2.09811 2.08055 2.10448 2.17727 2.01853 2.08737 2.10544 2.08129 2.09645 2.02057 2.18101 2.08161 1.83241 1.94448 1.94382 1.91601 1.91647 1.90939 1.83171 1.94467 1.94443 1.91530 1.91534 1.91096 -0.00918 -2.16502 2.02036 -0.39694 1.74386 -2.37549 -0.64665 -2.78951 1.37870 0.65835 -1.47710 2.65355 -0.01538 3.13121 -3.13421 1.07607 -1.06110 -3.14038 0.00218 -3.14156 1.06989 -1.06989 0.40083 2.46266 -1.61581 2.50926 -1.71210 0.49262 -1.58493 0.47691 2.68162 -1.02479 1.07026 -3.11030 -3.07830 -0.98325 1.11937 1.02463 3.11968 -1.06088 1.00615 3.10537 -1.08827 -1.00364 1.09558 -3.09806 3.09235 -1.09161 0.99793 -2.72864 0.46390 -0.65314 2.53939 1.43809 -1.65256 -3.09821 0.06467 -0.00670 -3.12701 3.09541 -0.05667 0.00497 3.13607 -3.13145 0.00496 -0.01166 3.12475 -0.00159 3.13970 -3.13255 0.00875 -0.00533 3.13535 3.14098 -0.00152 3.14044 -0.00016 -0.00086 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.008661 0.002332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.091805e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 16 17 17 17 5 7 6 7 13 16 15 17 6 9 18 10 19 8 20 11 12 21 22 23 24 25 26 13 27 14 28 15 15 29 30 31 32 33 34 35 1.4974 1.4765 1.4894 1.4676 1.4003 1.4641 1.3997 1.4639 1.5576 1.5308 1.1079 1.525 1.1109 1.5288 1.1043 1.4195 1.4074 1.1034 1.104 1.1068 1.104 1.1054 1.1034 1.4097 1.0941 1.4159 1.0941 1.4339 1.4116 1.0941 1.0998 1.1078 1.1077 1.0998 1.1078 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 13 15 1 1 1 6 6 9 2 2 2 5 5 10 1 1 1 2 2 8 7 7 11 5 5 5 21 21 22 6 6 6 24 24 25 8 8 13 8 8 14 3 3 11 12 12 15 4 4 13 3 3 3 30 30 31 4 4 4 33 33 34 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 16 17 6 9 18 9 18 18 5 10 19 10 19 19 2 8 20 8 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 11 15 15 15 29 29 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 107.2288 104.0785 116.9659 117.0264 104.679 110.272 106.2842 114.4049 109.8893 110.8419 103.2472 108.4938 108.6641 115.2834 109.3657 111.3209 105.8896 111.8447 107.6531 112.3299 106.284 112.4226 119.1504 121.2253 119.5606 110.5069 110.5298 110.4666 108.4351 108.0325 108.7973 110.3368 110.4741 110.708 108.7426 108.4005 108.1072 120.727 118.4139 120.8477 120.2137 119.2092 120.5743 124.747 115.6538 119.5986 120.6329 119.2492 120.1179 115.7708 124.9629 119.2663 104.9886 111.4096 111.3728 109.7797 109.8065 109.4003 104.9497 111.4217 111.4083 109.7387 109.74 109.49 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 7 7 7 6 6 6 16 16 13 13 13 17 17 15 15 15 1 1 1 9 9 9 18 18 18 1 1 1 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 1 1 2 2 20 20 7 7 12 12 7 7 11 11 8 8 27 27 8 8 28 28 3 3 11 11 12 12 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 7 7 7 6 6 6 7 7 7 13 13 16 16 16 15 15 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 9 18 2 8 20 5 10 19 1 8 20 11 15 30 31 32 13 14 33 34 35 2 10 19 2 10 19 2 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 13 27 13 27 14 28 14 28 3 15 3 15 15 29 15 29 4 14 4 14 4 13 4 -0.4032 -123.9132 115.886 -22.8322 99.8315 -136.1939 -36.9903 -159.7697 79.0555 37.7377 -84.6171 152.0451 -0.8753 179.4097 -179.5801 61.6518 -60.7991 -179.9136 0.1401 -180.0112 61.2864 -61.3143 22.8535 140.9913 -92.6921 143.6617 -98.2004 28.1161 -90.9136 27.2242 153.5408 -58.7163 61.3224 -178.2122 -176.3766 -56.3379 64.1275 58.7005 178.7392 -60.7954 57.6499 177.9263 -62.3505 -57.5145 62.7619 -177.5149 177.1737 -62.55 57.1732 -156.261 26.6572 -37.3446 145.5736 82.4839 -94.5978 -177.5189 3.6941 -0.3878 -179.1749 177.3564 -3.2485 0.2864 179.6816 -179.4165 0.288 -0.6592 179.0454 -0.0902 179.8923 -179.4769 0.5055 -0.3069 179.6427 179.9625 -0.0879 179.9342 -0.0104 -0.0481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:9,10,17,16,12,14,11,5,6,8,15,13,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:35OOOOCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s3s11;s12;s4s13s14;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285564 0.000000 6.083710 5.113475 0.000000 6.396111 6.319698 2.518961 0.000000 1.453192 2.387435 6.396361 6.881363 0.000000 2.372957 1.458374 5.876936 6.925555 1.555404 0.000000 1.436275 1.438607 4.988262 5.672768 2.353345 2.366085 0.000000 2.444787 2.436251 3.722677 4.162103 3.191749 3.246534 1.512115 0.000000 2.430417 3.441074 6.195106 6.318284 1.517774 2.568835 3.241816 3.427065 0.000000 3.402919 2.384046 7.136405 8.383362 2.575932 1.517006 3.489252 4.620522 3.756361 0.000000 3.679202 2.799105 2.471027 3.633972 4.136690 3.710719 2.518687 1.410538 4.285045 5.016321 0.000000 2.851104 3.680572 4.169645 3.721953 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4.800866 5.929357 5.920296 6.873632 6.883429 5.978057 9.145737 3.727938 2.521135 4.768828 5.438809 4.716423 4.288566 1.790369 1.788165 0.000000 4.084855 2.561443 2.776863 4.581366 4.489933 3.486486 2.711583 2.165660 5.350711 4.453639 1.094054 3.423531 2.183103 3.913990 3.457626 2.560951 5.874605 5.295139 3.232161 3.081843 6.157030 4.939244 5.959864 4.979596 5.315885 4.209653 0.000000 2.515538 4.051573 5.325758 4.671665 3.544558 4.178241 2.757141 2.163422 3.561408 5.689538 3.431146 1.094054 3.928181 2.185803 3.448996 6.188951 4.953679 4.420653 4.028363 3.276097 3.600116 3.040823 4.627606 6.091701 6.119613 6.271588 4.318838 0.000000 4.903581 5.836518 4.574205 2.769954 5.703077 5.958353 4.728680 3.432358 5.421109 7.450666 3.914265 2.171574 3.451316 1.094083 2.177013 5.867678 2.556541 6.710462 5.405054 5.232281 5.565764 4.521025 6.315962 8.073581 7.819990 7.800666 5.007904 2.507053 0.000000 7.637928 6.115871 2.045961 4.509487 7.933026 6.774650 6.323277 5.359628 8.493891 7.454058 3.944395 6.103726 3.319461 5.724185 4.444795 1.099811 5.933444 8.808767 6.178531 6.613157 9.364726 7.823155 8.949896 8.139923 8.150156 6.839402 3.654322 7.187542 6.620027 0.000000 6.229671 4.534640 2.134213 4.645390 6.328032 5.065982 4.973545 4.207721 6.934669 5.666633 2.856488 5.168041 2.768754 5.125549 4.107732 1.107819 6.085494 7.169281 4.481544 5.422051 7.872693 6.361153 7.312341 6.390895 6.349271 5.049589 2.343957 6.188764 6.134938 1.805953 0.000000 6.375779 4.819430 2.133632 4.632667 6.852055 5.774501 4.955942 4.207699 7.651834 6.531484 2.855492 5.162585 2.762045 5.116190 4.097197 1.107656 6.071034 7.639692 5.421674 5.050679 8.458155 7.126825 8.225955 7.044345 7.387647 6.024528 2.362798 6.186129 6.124099 1.806116 1.808135 0.000000 8.201277 8.417525 4.508570 2.045288 8.825495 8.615307 7.632460 6.113252 8.540032 9.943013 5.725481 5.361226 4.445277 3.950152 3.318950 5.932636 1.099783 9.908090 7.805100 8.095662 8.895209 7.500749 9.232521 10.737861 10.309710 9.957702 6.626554 6.050535 3.650214 6.096186 6.511930 6.497073 0.000000 7.074159 7.639175 4.640157 2.134233 7.916086 7.942846 6.615769 5.178244 7.706379 9.386640 5.124875 4.213904 4.103859 2.864512 2.766875 6.077065 1.107833 8.942802 7.299241 6.959381 7.909376 6.754413 8.547739 10.054842 9.819039 9.553513 6.138789 4.744495 2.353511 6.503901 6.661644 6.396693 1.805486 0.000000 6.942916 7.467575 4.638752 2.134131 7.468399 7.447286 6.630902 5.176902 6.992731 8.812617 5.125907 4.212426 4.104664 2.862962 2.766908 6.080483 1.107916 8.547011 6.633054 7.236279 7.276263 5.936386 7.671462 9.615033 9.068658 8.977697 6.135438 4.739160 2.350474 6.507241 6.416135 6.652046 1.805569 1.809360 0.000000 0.7579552 0.2676206 0.2213576 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9591 NPrTT= 48616 LenC2= 8657 LenP2D= 28122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.66D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.709106618052 -805.797841631874 -0.088735013823 -805.965726737650 -0.167885105776 -805.974029326761 -0.008302589110 -805.991920893130 -0.017891566370 -805.993476050413 -0.001555157283 -805.993536065092 -0.000060014678 -805.993543998557 -0.000007933465 -805.993529047972 0.000014950585 -805.993529113263 -0.000000065291 -805.993529478531 -0.000000365269 -805.993529619164 -0.000000140633 -805.993529626586 -0.000000007422 -805.993529626780 -0.000000000194 -805.993529626856 -0.000000000076 -805.993529626890 -0.000000000034 -805.993529627 16 8.030209536164e+02 -4.416526712522e+03 1.541120112431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40294032e-01 -4.35703872e-02 6.34897351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000379144 0.025271964 -0.015348588 -0.001767933 -0.018266121 -0.018404240 -0.004933337 -0.002782205 0.001848044 -0.006256677 -0.003707877 0.001996665 0.003943465 0.001268475 0.007927108 0.006255011 -0.003883286 0.003217115 -0.005149799 0.001338636 -0.005695788 0.005271790 -0.002990451 -0.005631616 -0.004323140 0.004569440 0.008583787 0.005700761 -0.006914376 -0.001678984 0.006351916 -0.003048016 -0.004718511 -0.001578130 0.011413164 0.000085465 -0.010754139 0.011040721 0.006373075 0.001646839 0.007996127 0.000335808 0.004330202 -0.014745035 -0.003501497 -0.012920630 -0.001777163 0.005472486 -0.007068274 -0.012680886 0.001350626 0.000259426 -0.006805243 0.005359128 0.005199562 0.004464557 0.004823629 -0.003615004 -0.000240604 0.001177348 0.001566016 0.004350364 -0.000027386 -0.000984734 -0.003317590 -0.001212782 0.005396952 -0.003070003 0.005361425 -0.000784867 0.005014900 -0.001539821 0.004464878 0.000329013 0.006269394 -0.000984923 -0.004020027 0.000620810 0.001386258 -0.001893805 -0.000754439 0.001934022 0.001200551 -0.000607384 -0.003297346 0.004439140 0.002162651 0.003466534 -0.007300321 -0.002595098 0.008078621 -0.004586349 0.001633203 0.003812180 -0.002798083 -0.007880326 -0.004232741 0.006769942 0.002633666 -0.002399550 0.008224609 -0.003884655 0.001607646 0.007135837 0.006249683 0.025271964 0.006350192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.007152690880 -806.007185461897 -0.000032771017 -806.007113769158 0.000071692738 -806.007113502520 0.000000266638 -806.007114243196 -0.000000740676 -806.007114301624 -0.000000058429 -806.007114332688 -0.000000031064 -806.007114333640 -0.000000000951 -806.007114333696 -0.000000000056 -806.007114333721 -0.000000000025 -806.007114334 10 8.021540951355e+02 -4.373787509554e+03 1.520247645104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787565 -18.786199 -18.769011 -18.760662 -9.992226 -9.960126 -9.959732 -9.954293 -9.952724 -9.947076 -9.945119 -9.904141 -9.902538 -9.900032 -9.896005 -9.893976 -9.890042 -0.978882 -0.972341 -0.955474 -0.891165 -0.773142 -0.730258 -0.692024 -0.676291 -0.661495 -0.640852 -0.631046 -0.595987 -0.558991 -0.544641 -0.527561 -0.517082 -0.482551 -0.457344 -0.449106 -0.437241 -0.427868 -0.415335 -0.412602 -0.403319 -0.399415 -0.390601 -0.381565 -0.372615 -0.369346 -0.362862 -0.351398 -0.343943 -0.341738 -0.335765 -0.332355 -0.320654 -0.318423 -0.284881 -0.281054 -0.273448 -0.272638 -0.268630 -0.266025 -0.218483 -0.207686 -0.205312 -0.174384 -0.028506 -0.022658 0.032756 0.055095 0.061704 0.065393 0.091531 0.093506 0.094887 0.097648 0.102620 0.107767 0.113687 0.121935 0.139419 0.142309 0.146665 0.149317 0.157914 0.164405 0.167924 0.171576 0.173818 0.177640 0.178890 0.185254 0.186977 0.195262 0.201782 0.213465 0.220789 0.226016 0.232030 0.234066 0.241087 0.247536 0.254906 0.267788 0.272418 0.278280 0.285927 0.288976 0.298406 0.303375 0.312400 0.317236 0.318128 0.329581 0.333036 0.337390 0.354588 0.366213 0.372210 0.385182 0.392248 0.397940 0.404217 0.411244 0.414339 0.425654 0.432005 0.439462 0.447133 0.459205 0.461795 0.481744 0.489937 0.508522 0.527545 0.539688 0.547670 0.563772 0.594871 0.611077 0.623821 0.646687 0.670358 0.710769 0.721498 0.748408 0.762943 0.773710 0.798909 0.834597 0.846415 0.848926 0.865178 0.867463 0.894897 0.914181 0.919136 0.944495 0.961394 0.980391 0.998694 1.015572 1.023360 1.029475 1.046109 1.051394 1.053049 1.060772 1.072414 1.081448 1.093968 1.097603 1.101245 1.110519 1.132864 1.139274 1.157366 1.164504 1.192349 1.213015 1.260839 1.282179 1.309450 1.365413 1.386106 1.416167 1.498588 1.755623 1.776759 1.806785 1.822733 22.282457 22.460209 22.515409 22.522283 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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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13244 0.85929 0.94867 0.91791 1.12282 1.10296 1.17196 0.31720 0.36470 0.34207 1.13246 0.85926 0.95044 0.92421 1.17619 1.13533 1.08343 0.36881 0.35780 0.28329 1.13234 0.85934 0.94762 0.90146 1.19335 0.96756 1.26551 0.38347 0.15891 0.43259 1.13234 0.85933 0.94787 0.90036 1.04922 1.14649 1.23067 0.24997 0.32160 0.39993 1.17450 0.81404 0.74980 0.52904 0.84892 0.85551 0.82562 0.10347 0.05730 0.06730 1.17448 0.81403 0.74815 0.53636 0.88812 0.88792 0.76347 0.08703 0.06140 0.04682 1.17458 0.81384 0.75883 0.59915 0.83492 0.68127 0.96104 0.04369 0.10372 0.19137 1.17435 0.81391 0.75264 0.40936 0.87605 0.91063 0.81575 -0.06287 -0.19769 0.13080 1.17423 0.81433 0.72807 0.68615 0.92760 0.91981 0.87058 0.22107 0.22210 0.14150 1.17422 0.81431 0.72629 0.69790 0.88197 0.91202 0.92851 0.16669 0.20612 0.22145 1.17429 0.81401 0.74105 0.56685 0.88469 0.93230 0.82867 0.11443 0.17921 0.26311 1.17435 0.81402 0.74602 0.57800 0.88721 0.93508 0.79899 0.09102 0.19246 0.20307 1.17440 0.81392 0.76913 0.32766 0.89654 0.78836 0.86127 0.04981 -0.06247 0.15779 1.17431 0.81411 0.74539 0.52357 0.90075 0.90493 0.83293 0.07894 0.08518 0.26068 1.17441 0.81395 0.77058 0.33870 0.77239 0.94383 0.82829 0.01422 -0.00189 0.14837 1.17435 0.81431 0.74841 0.68740 0.92970 0.78482 0.92079 0.18833 0.12081 0.16802 1.17435 0.81431 0.74830 0.68680 0.90164 0.81876 0.91496 0.18707 0.12609 0.16667 0.51755 0.26986 0.51541 0.26898 0.51669 0.23631 0.50878 0.25677 0.50879 0.25502 0.50790 0.28288 0.50782 0.26140 0.50794 0.28098 0.50873 0.25764 0.51192 0.21369 0.51193 0.22657 0.51586 0.24221 0.51306 0.24201 0.51180 0.26861 0.51166 0.26634 0.51305 0.24070 0.51158 0.26839 0.51172 0.26990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.280020 -0.271231 -0.242150 -0.237778 -0.025508 -0.007773 -0.162417 0.377050 -0.705444 -0.729482 -0.498608 -0.420215 0.223590 -0.320786 0.197146 -0.536943 -0.538944 0.212591 0.215608 0.247001 0.234442 0.236190 0.209215 0.230777 0.211082 0.233630 0.274388 0.261494 0.241929 0.244933 0.219586 0.222000 0.246243 0.220027 0.218376 0.00000 2.67340344e-01 -5.74712452e-02 7.47650374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6795 -0.1461 1.9003 2.0235 -93.5089 -93.6160 -100.5624 -8.3894 2.9543 6.9602 2.3868 2.2798 -4.6666 -8.3894 2.9543 6.9602 -32.6664 -13.2536 23.7689 -36.5518 43.7995 49.9310 -27.0058 10.1247 6.6627 -14.9501 -4173.8075 -1310.3389 -603.1356 -338.6832 112.1246 -152.3101 -89.7395 163.2569 -148.8906 -983.5715 -833.0419 -353.6376 3.4282 92.9429 -68.6573 0 -806.0071143 9.097E-9 9.181E-6 1.7745546,1.6949796,-3.4695342,-6.2373071,2.1964366,5.1747687 C01 [X(C13H18O4)] 0.2673403 -0.0574712 0.7476504 @ 0.000008854 -0.000014875 0.000014798 -0.000002449 -0.000013967 0.000018954 0.000008018 -0.000003690 -0.000005315 -0.000000934 -0.000004233 -0.000014178 -0.000026357 -0.000005987 0.000006208 0.000011916 0.000004080 -0.000019701 -0.000012638 0.000040199 -0.000000346 0.000005786 -0.000026886 -0.000009281 -0.000002204 -0.000000923 0.000005137 -0.000008623 0.000010439 -0.000002829 0.000013919 0.000018857 -0.000013016 -0.000010696 0.000012659 0.000015268 -0.000008858 0.000001896 -0.000001568 0.000002996 0.000000050 -0.000004608 -0.000003328 -0.000010593 0.000001805 -0.000000829 -0.000000048 -0.000007061 0.000001623 -0.000007890 0.000003985 0.000009532 0.000006629 0.000008913 0.000001150 0.000001647 0.000004318 0.000000330 0.000001461 0.000003192 -0.000004380 0.000002419 0.000005522 -0.000000973 0.000011285 0.000018119 -0.000000997 -0.000003382 -0.000000908 0.000010408 0.000003851 0.000002749 0.000001461 -0.000001403 0.000006057 0.000001189 0.000004502 -0.000004145 0.000002269 -0.000000258 0.000001580 0.000000436 -0.000001644 0.000002985 -0.000003201 -0.000002774 0.000004377 0.000004671 -0.000001673 -0.000012947 0.000002860 -0.000001239 -0.000009170 0.000005382 0.000003046 -0.000011054 -0.000001813 -0.000009070 -0.000004146 -0.000003094 -0.000005143 -0.000001877 -0.000001428 -0.000007345 -0.000001817 220.1366999999999 AuxInfo=1/0/N:9,10,17,16,12,14,11,5,6,8,15,13,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:35OOOOCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s3s11;s12;s4s13s14;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239554 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:9,10,17,16,12,14,11,5,6,8,15,13,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:35OOOOCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s3s11;s12;s4s13s14;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13567.inp" -scrdir="/scratch/" chk=000239554-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 000239554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000274 0.000064 0.122040 0.029257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076533e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.3785754299 206 480 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:9,10,17,16,12,14,11,5,6,8,15,13,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:35OOOOCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s3s11;s12;s4s13s14;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349561 0.000000 6.207485 5.211858 0.000000 6.512921 6.458312 2.648680 0.000000 1.497360 2.389035 6.656869 7.130546 0.000000 2.418721 1.489364 5.783349 6.766939 1.557594 0.000000 1.476502 1.467599 5.032352 5.767317 2.394118 2.331404 0.000000 2.489401 2.489174 3.771446 4.240422 3.308549 3.084665 1.528800 0.000000 2.484729 3.702560 7.047410 7.075113 1.530819 2.596130 3.519555 3.930567 0.000000 3.715246 2.446358 6.806558 8.074176 2.603967 1.524983 3.662069 4.530733 3.530824 0.000000 3.767871 2.901801 2.489612 3.698971 4.336981 3.627365 2.542946 1.419549 4.976611 4.855018 0.000000 2.874391 3.730457 4.231832 3.769683 3.796675 4.007973 2.559034 1.407360 3.956254 5.526390 2.442744 0.000000 4.923287 4.281395 1.400254 2.400118 5.484689 4.826107 3.847671 2.459150 5.850833 6.043822 1.409721 2.834194 0.000000 4.275649 4.884848 3.697545 2.493247 5.067894 5.121197 3.858027 2.447674 5.008601 6.600259 2.820248 1.415932 2.455092 0.000000 5.132855 5.119133 2.399003 1.399749 5.797553 5.474017 4.371239 2.843392 5.867788 6.835600 2.457668 2.456451 1.433883 1.411560 0.000000 6.544154 5.049192 1.464066 4.112448 6.870737 5.750099 5.223549 4.290804 7.482013 6.511513 2.871431 5.120061 2.442018 4.896401 3.735676 0.000000 7.140672 7.489461 4.112348 1.463908 7.803025 7.679443 6.633205 5.130538 7.529853 9.055602 4.899136 4.293260 3.736704 2.877610 2.442244 5.575849 0.000000 2.097592 2.900785 7.638421 8.204724 1.107911 2.197209 3.077475 4.248219 2.185799 2.668030 5.267473 4.777039 6.490796 6.100155 6.854457 7.743113 8.875551 0.000000 2.941750 2.123952 5.111290 6.004378 2.192634 1.110870 2.722747 2.890389 2.647691 2.188948 3.227738 3.689283 4.207102 4.572981 4.802059 5.199416 6.916511 3.072770 0.000000 2.094849 2.069333 5.431466 6.241493 3.226355 3.239337 1.104283 2.201039 4.452831 4.372653 3.037327 3.141270 4.316592 4.390463 4.875034 5.532231 7.110138 3.654453 3.764090 0.000000 2.732832 4.471945 7.804821 7.565414 2.178175 3.544644 4.035989 4.487842 1.103428 4.457805 5.691705 4.264558 6.530145 5.327183 6.375012 8.337890 7.853544 2.524210 3.703662 4.823159 0.000000 2.754285 3.825812 6.269160 6.099629 2.178918 2.831387 3.496940 3.455474 1.104030 3.981574 4.410824 3.288407 5.081190 4.139290 4.966752 6.850217 6.512013 3.102865 2.465948 4.518930 1.790785 0.000000 3.449144 4.245438 7.641861 7.790909 2.180169 2.892083 4.377155 4.814057 1.106756 3.380544 5.699193 4.938674 6.551373 5.900226 6.644204 7.981567 8.270657 2.538669 2.893649 5.329935 1.788446 1.797562 0.000000 3.821344 2.677975 7.533345 8.837450 2.848539 2.171343 3.858747 5.007545 4.001716 1.104037 5.439592 6.034712 6.732526 7.227098 7.541596 7.175504 9.815540 2.506248 3.103315 4.339818 4.753205 4.641492 3.914249 0.000000 4.255040 3.416824 7.453752 8.540877 2.891576 2.174115 4.467081 5.221434 3.375311 1.105405 5.605944 6.040883 6.685793 7.058856 7.354727 7.245546 9.431790 2.890535 2.552846 5.271729 4.293139 3.892898 2.885168 1.795855 0.000000 4.493246 2.721719 6.472855 8.044038 3.551290 2.175551 4.110019 4.801403 4.447093 1.103387 4.800866 5.929356 5.920295 6.873632 6.883429 5.978057 9.145738 3.727937 2.521134 4.768828 5.438809 4.716422 4.288565 1.790369 1.788165 0.000000 4.084856 2.561443 2.776862 4.581366 4.489933 3.486486 2.711583 2.165661 5.350711 4.453639 1.094055 3.423531 2.183103 3.913990 3.457627 2.560951 5.874606 5.295139 3.232161 3.081843 6.157031 4.939245 5.959864 4.979595 5.315886 4.209652 0.000000 2.515538 4.051573 5.325758 4.671666 3.544558 4.178241 2.757141 2.163422 3.561408 5.689539 3.431146 1.094054 3.928181 2.185803 3.448996 6.188951 4.953679 4.420653 4.028363 3.276097 3.600116 3.040823 4.627606 6.091701 6.119614 6.271588 4.318838 0.000000 4.903582 5.836519 4.574205 2.769954 5.703077 5.958354 4.728681 3.432358 5.421109 7.450667 3.914266 2.171575 3.451317 1.094084 2.177013 5.867678 2.556541 6.710463 5.405055 5.232282 5.565765 4.521026 6.315962 8.073582 7.819991 7.800666 5.007905 2.507053 0.000000 7.637928 6.115871 2.045961 4.509487 7.933026 6.774650 6.323277 5.359628 8.493892 7.454058 3.944395 6.103727 3.319462 5.724185 4.444795 1.099811 5.933445 8.808767 6.178531 6.613157 9.364726 7.823155 8.949896 8.139923 8.150157 6.839402 3.654322 7.187542 6.620027 0.000000 6.229671 4.534639 2.134213 4.645391 6.328032 5.065982 4.973545 4.207720 6.934669 5.666633 2.856488 5.168041 2.768754 5.125549 4.107733 1.107820 6.085495 7.169281 4.481544 5.422051 7.872693 6.361154 7.312341 6.390895 6.349272 5.049588 2.343956 6.188764 6.134939 1.805953 0.000000 6.375780 4.819430 2.133632 4.632668 6.852055 5.774501 4.955943 4.207700 7.651835 6.531484 2.855492 5.162585 2.762045 5.116190 4.097197 1.107656 6.071035 7.639692 5.421675 5.050680 8.458156 7.126826 8.225955 7.044345 7.387648 6.024528 2.362798 6.186129 6.124100 1.806116 1.808135 0.000000 8.201277 8.417524 4.508570 2.045288 8.825494 8.615307 7.632460 6.113251 8.540031 9.943013 5.725481 5.361226 4.445276 3.950151 3.318950 5.932636 1.099782 9.908090 7.805099 8.095662 8.895209 7.500749 9.232521 10.737861 10.309710 9.957701 6.626554 6.050535 3.650214 6.096186 6.511931 6.497073 0.000000 7.074159 7.639174 4.640158 2.134234 7.916085 7.942846 6.615768 5.178243 7.706379 9.386640 5.124874 4.213904 4.103860 2.864511 2.766874 6.077064 1.107832 8.942801 7.299241 6.959381 7.909376 6.754413 8.547739 10.054842 9.819039 9.553513 6.138790 4.744494 2.353511 6.503901 6.661644 6.396693 1.805486 0.000000 6.942916 7.467574 4.638752 2.134131 7.468398 7.447286 6.630902 5.176901 6.992731 8.812617 5.125906 4.212427 4.104663 2.862961 2.766907 6.080482 1.107916 8.547011 6.633054 7.236279 7.276263 5.936387 7.671462 9.615033 9.068658 8.977696 6.135438 4.739160 2.350474 6.507241 6.416135 6.652046 1.805569 1.809360 0.000000 C13H18O4 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 0 220.1366999999999 AuxInfo=1/0/N:9,10,17,16,12,14,11,5,6,8,15,13,7,4,3,1,2/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:35OOOOCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s2;s7;s5;s6;s8;s8;s3s11;s12;s4s13s14;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7579551 0.2676205 0.2213576 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= 9591 NPrTT= 48616 LenC2= 8657 LenP2D= 28122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.66D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -805.740403601944 -805.818520152276 -0.078116550332 -805.980377072709 -0.161856920434 -805.990756381133 -0.010379308423 -806.005289855682 -0.014533474549 -806.007027618573 -0.001737762891 -806.007105339874 -0.000077721301 -806.007112311382 -0.000006971508 -806.007134377211 -0.000022065829 -806.007134177281 0.000000199930 -806.007134744385 -0.000000567105 -806.007134812782 -0.000000068396 -806.007134821407 -0.000000008625 -806.007134821744 -0.000000000337 -806.007134821827 -0.000000000083 -806.007134821829 -0.000000000002 -806.007134822 16 8.021539545641e+02 -4.373787362644e+03 1.520247697828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748240. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 3.02D+02 1.15D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.30D+02 2.50D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 7.66D-01 9.24D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 4.46D-04 1.56D-03. 63 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 2.64D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 1.65D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 7.92D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.909 -2.658 164.229 8.687 1.358 108.636 318.625 7.132 297.679 38.553 8.197 183.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2334.100S Sun Feb 4 17:34:23 2018 -18.78756 -18.78620 -18.76898 -18.76067 -9.99223 -9.96013 -9.95973 -9.95428 -9.95272 -9.94707 -9.94512 -9.90416 -9.90254 -9.90003 -9.89602 -9.89397 -9.89003 -0.97887 -0.97234 -0.95548 -0.89116 -0.77315 -0.73025 -0.69203 -0.67629 -0.66149 -0.64085 -0.63105 -0.59598 -0.55899 -0.54464 -0.52756 -0.51708 -0.48255 -0.45734 -0.44910 -0.43724 -0.42786 -0.41534 -0.41260 -0.40332 -0.39941 -0.39060 -0.38156 -0.37261 -0.36934 -0.36286 -0.35139 -0.34394 -0.34174 -0.33576 -0.33235 -0.32065 -0.31843 -0.28488 -0.28105 -0.27345 -0.27264 -0.26864 -0.26603 -0.21846 -0.20769 -0.20532 -0.17439 -0.02852 -0.02266 0.03275 0.05508 0.06172 0.06539 0.09153 0.09348 0.09489 0.09766 0.10261 0.10776 0.11369 0.12194 0.13942 0.14232 0.14667 0.14932 0.15792 0.16440 0.16793 0.17158 0.17382 0.17764 0.17890 0.18526 0.18698 0.19527 0.20179 0.21347 0.22078 0.22602 0.23204 0.23407 0.24110 0.24754 0.25488 0.26779 0.27242 0.27827 0.28593 0.28898 0.29841 0.30335 0.31239 0.31721 0.31806 0.32961 0.33306 0.33741 0.35459 0.36621 0.37226 0.38518 0.39225 0.39795 0.40423 0.41125 0.41428 0.42564 0.43188 0.43949 0.44717 0.45923 0.46182 0.48175 0.48992 0.50852 0.52757 0.53965 0.54770 0.56375 0.59487 0.61107 0.62381 0.64676 0.67043 0.71077 0.72150 0.74840 0.76294 0.77368 0.79891 0.83461 0.84642 0.84892 0.86519 0.86744 0.89490 0.91419 0.91914 0.94450 0.96139 0.98040 0.99868 1.01556 1.02334 1.02949 1.04611 1.05139 1.05305 1.06078 1.07244 1.08145 1.09397 1.09760 1.10125 1.11053 1.13289 1.13927 1.15737 1.16455 1.19234 1.21303 1.26084 1.28218 1.30947 1.36542 1.38608 1.41617 1.49858 1.75563 1.77675 1.80681 1.82270 22.28245 22.46021 22.51541 22.52228 22.54358 22.57460 22.57890 22.61744 22.62581 22.65582 22.68310 22.72872 22.80388 41.54333 41.55317 41.56901 41.57117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279828 -0.271299 -0.242182 -0.237829 -0.025823 -0.007551 -0.162480 0.376618 -0.705253 -0.729500 -0.498859 -0.420043 0.223857 -0.320835 0.197259 -0.536931 -0.538844 0.212568 0.215609 0.247073 0.234408 0.236191 0.209201 0.230776 0.211092 0.233635 0.274390 0.261589 0.241914 0.244926 0.219583 0.221993 0.246224 0.219996 0.218354 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 O O O O C C C C C C C C C C C C C -0.279828 -0.271299 -0.242182 -0.237829 0.186744 0.208059 0.084594 0.376618 -0.025453 -0.053997 -0.224469 -0.158453 0.223857 -0.078920 0.197259 0.149570 0.145730 0.00000 -1.93650147e-01 -1.67049130e-01 7.53533667e-01 1.94909187e+02 -2.65766740e+00 1.64228752e+02 8.68701048e+00 1.35750325e+00 1.08636137e+02 -0.0006 -0.0005 0.0003 3.2267 6.6235 11.6727 25.4610 37.5311 52.6107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0003 37.3141 52.5813 83.2400 97.6820 130.4983 144.9736 174.4523 181.8930 204.8109 219.6264 224.9419 232.3741 257.8170 278.5505 280.2998 323.7667 343.5220 361.6102 375.4813 454.3831 462.5026 478.3349 521.3746 559.3560 571.0410 596.0295 615.2381 696.3966 728.7460 739.9177 774.8327 787.7479 811.3309 822.5878 848.1123 872.2287 896.7516 920.5606 943.9021 981.6466 983.6826 993.6338 1020.5775 1045.6112 1070.2317 1110.7732 1111.1354 1111.8694 1126.0927 1141.6755 1144.5979 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