Gaussian 09 GINC-KIMIK2020 CBGUSER 000227637 EM64L-G09RevD.01 7-Jan-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 212.15929999999992 0 1 AuxInfo=1/0/N:14,17,6,7,8,12,10,15,11,13,4,16,9,5,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35OO1CC3C3CCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s4;s9;s10s11;s9;s11;s13;s1s2s15;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31413.inp" -scrdir="/scratch/" chk=000227637.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 000227637 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 17 17 17 5 16 16 4 6 7 8 5 10 9 18 19 20 21 22 23 24 25 26 11 13 12 27 12 14 28 15 17 29 30 31 16 32 33 34 35 1.3665 1.4382 1.2018 1.5329 1.5431 1.54 1.54 1.4253 1.3855 1.4197 1.0964 1.0942 1.0942 1.0932 1.094 1.1002 1.094 1.0932 1.1002 1.4273 1.4581 1.4066 1.0927 1.3908 1.4944 1.0892 1.3622 1.4918 1.1005 1.1005 1.1001 1.4363 1.0919 1.1009 1.1018 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 3 3 5 1 1 4 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 11 4 4 12 9 9 12 10 10 11 9 9 15 11 11 11 29 29 30 13 13 16 1 1 2 13 13 13 33 33 34 1 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 6 7 8 7 8 8 5 10 10 4 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 12 27 27 12 14 14 11 28 28 15 17 17 29 30 31 30 31 31 16 32 32 2 15 15 33 34 35 34 35 35 122.3905 111.8048 108.8917 108.8822 108.3839 108.3953 110.4854 121.1491 122.6661 116.1848 114.0361 121.6868 124.2772 110.4655 111.9233 111.9245 106.8221 106.8217 108.6236 111.7092 111.393 111.2093 107.9405 107.5896 106.7699 111.3966 111.7098 111.2008 107.9391 106.7791 107.5864 116.6308 117.1276 126.2416 121.5205 120.7266 117.7529 119.586 123.4748 116.9392 121.8007 118.2276 119.9717 120.0979 122.2971 117.6051 111.5897 111.5937 112.4245 108.2004 106.3576 106.3569 123.305 122.0681 114.6269 111.8975 115.3922 132.7104 112.6782 111.4921 111.489 106.4872 106.4861 107.8889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 16 16 5 5 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 10 10 3 3 5 5 1 1 4 4 5 5 13 13 5 5 11 11 4 4 27 27 9 9 14 14 9 9 9 12 12 12 9 9 17 17 9 9 9 15 15 15 13 13 32 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 5 5 16 16 4 4 4 4 4 4 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 5 5 5 5 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 4 9 2 15 5 10 5 10 5 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 9 1 9 12 27 12 27 11 13 11 13 12 14 12 14 15 17 15 17 11 28 11 28 10 28 10 28 29 30 31 29 30 31 16 32 16 32 33 34 35 33 34 35 1 2 1 2 -179.9993 0.0127 -179.9888 0.05 179.9519 -0.0583 60.2205 -119.7897 -60.3088 119.681 -179.9859 -61.0927 61.1207 -59.9564 58.9368 -178.8498 59.989 178.8822 -58.9044 56.4426 177.243 -63.7826 -65.3901 55.4103 174.3847 175.9798 -63.2198 55.7546 -177.2449 -56.4434 63.7723 -55.4111 65.3905 -174.3938 63.2121 -175.9863 -55.7706 0.0549 -179.9574 -179.9355 0.0522 179.9937 -0.0097 -0.016 179.9805 179.9317 -0.0701 -0.0551 179.9432 0.0217 -179.9689 -179.9763 0.033 0.064 -179.9206 -179.938 0.0775 -0.0142 179.9848 179.9891 -0.0118 0.0111 -179.988 -179.9977 0.0033 -60.6605 60.5303 179.9358 119.3486 -119.4606 -0.0551 -0.0007 -179.9977 179.9845 -0.0124 179.9107 60.2343 -60.4166 -0.0742 -119.7506 119.5985 -0.0557 179.9934 179.9415 -0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 8925 LenP2D= 29653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00237 0.00308 0.00839 0.00874 0.00972 0.01377 0.01455 0.01463 0.01495 0.01557 0.01700 0.01809 0.01907 0.02025 0.02096 0.02116 0.02177 0.02214 0.03073 0.05164 0.05300 0.05369 0.05385 0.05417 0.05632 0.05651 0.05730 0.06472 0.06993 0.07176 0.07361 0.07378 0.11784 0.14050 0.15475 0.15952 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16029 0.16049 0.16071 0.16178 0.16263 0.16499 0.17925 0.22576 0.22816 0.24109 0.24729 0.25000 0.25117 0.25480 0.28142 0.28584 0.28832 0.29451 0.30417 0.32400 0.33080 0.33420 0.33473 0.33489 0.33532 0.33597 0.33624 0.33654 0.33851 0.33990 0.34175 0.34281 0.34337 0.34348 0.34364 0.34448 0.34489 0.34544 0.34765 0.34946 0.36629 0.37840 0.38730 0.41039 0.43122 0.45704 0.46445 0.47065 0.51279 0.52402 0.70277 0.95682 RFO step: Lambda=-9.92790778D-08. 1 2 0.00022858 0.00000004 0.00000004 0.00000002 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 D80 D81 D82 D83 D84 D85 2.65182 2.72623 2.35899 2.92918 2.93626 2.94825 2.94826 2.70000 2.66287 2.72522 2.08783 2.09034 2.09033 2.09030 2.09039 2.07957 2.09039 2.09030 2.07957 2.72980 2.78944 2.66927 2.06415 2.66108 2.87951 2.07034 2.61630 2.86963 2.08610 2.08608 2.08384 2.73749 2.06618 2.08272 2.08500 2.08507 2.15755 1.94218 1.92558 1.92540 1.87510 1.87506 1.91925 2.14729 2.12518 2.01072 1.99888 2.10973 2.17458 1.89788 1.95756 1.95748 1.87479 1.87483 1.89770 1.93391 1.90949 1.94645 1.88498 1.89816 1.88928 1.90951 1.93395 1.94642 1.88496 1.88927 1.89816 2.05018 2.03794 2.19506 2.13130 2.08649 2.06539 2.05881 2.19431 2.03006 2.14077 2.07217 2.07025 2.09542 2.15935 2.02842 1.96697 1.96733 1.90821 1.87646 1.86996 1.86996 2.17033 2.10518 2.00767 2.04681 1.99540 2.24098 1.91807 1.95430 1.95406 1.87986 1.87981 1.87453 -3.14141 0.00009 -3.14157 -0.00038 3.14158 -0.00016 1.06193 -2.07981 -1.06211 2.07933 3.14128 -1.07105 1.07043 -1.03236 1.03850 -3.10321 1.03197 3.10283 -1.03888 1.03321 3.10964 -1.08399 -1.08677 0.98966 3.07922 -3.12230 -1.04587 1.04369 -3.10938 -1.03293 1.08427 -0.98953 1.08692 -3.07907 1.04603 3.12248 -1.04351 -0.00020 3.14149 3.14154 0.00004 3.14155 0.00007 -0.00018 3.14152 -3.14132 0.00030 0.00017 -3.14139 -0.00025 3.14091 3.14132 -0.00071 -0.00038 3.14093 3.14124 -0.00063 0.00011 -3.14138 -3.14159 0.00011 0.00012 -3.14158 -3.14108 0.00041 -1.06426 1.06369 3.14143 2.07690 -2.07833 -0.00060 0.00008 3.14158 -3.14126 0.00025 3.14112 1.05266 -1.05382 -0.00074 -2.08920 2.08751 0.00030 3.14143 -3.14121 -0.00008 -0.00010 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00012 -0.00001 -0.00006 0.00003 0.00003 0.00003 0.00000 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0.00006 -0.00003 -0.00006 -0.00004 -0.00009 -0.00011 -0.00010 -0.00005 -0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00023 0.00002 -0.00005 0.00008 -0.00008 -0.00015 -0.00015 -0.00002 -0.00014 0.00000 0.00006 0.00002 0.00002 0.00006 0.00004 0.00005 0.00004 0.00006 0.00005 0.00015 0.00009 0.00009 0.00005 -0.00007 -0.00008 0.00003 -0.00004 -0.00012 0.00002 0.00002 0.00005 0.00018 0.00005 0.00004 0.00002 0.00002 0.00008 -0.00018 -0.00022 -0.00023 0.00027 0.00027 0.00011 -0.00001 -0.00006 0.00007 -0.00007 0.00013 -0.00007 -0.00013 0.00008 0.00008 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00015 -0.00003 -0.00003 -0.00015 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-0.00002 -0.00027 -0.00030 -0.00024 0.00017 0.00014 0.00021 -0.00007 -0.00009 -0.00015 0.00018 0.00015 0.00009 -0.00040 -0.00043 -0.00048 0.00005 0.00002 0.00010 -0.00019 -0.00022 -0.00014 0.00038 0.00035 0.00043 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00007 0.00006 -0.00003 -0.00006 -0.00011 0.00004 -0.00001 0.00001 0.00005 -0.00009 -0.00006 0.00003 0.00005 0.00001 0.00002 0.00002 0.00000 0.00006 0.00005 0.00013 0.00011 0.00012 0.00007 0.00006 0.00007 0.00019 0.00016 0.00016 0.00013 0.00005 0.00003 0.00008 0.00009 0.00006 0.00012 -0.00031 0.00065 -0.00029 0.00068 2.65156 2.72637 2.35893 2.92920 2.93621 2.94813 2.94814 2.69997 2.66273 2.72522 2.08789 2.09035 2.09034 2.09035 2.09043 2.07961 2.09043 2.09036 2.07962 2.72994 2.78947 2.66935 2.06421 2.66102 2.87945 2.07037 2.61628 2.86954 2.08612 2.08610 2.08388 2.73762 2.06623 2.08275 2.08502 2.08509 2.15761 1.94194 1.92537 1.92519 1.87539 1.87535 1.91937 2.14727 2.12509 2.01082 1.99884 2.10987 2.17447 1.89777 1.95765 1.95756 1.87478 1.87482 1.89766 1.93391 1.90950 1.94660 1.88495 1.89815 1.88915 1.90953 1.93395 1.94657 1.88493 1.88914 1.89814 2.05025 2.03782 2.19511 2.13130 2.08660 2.06529 2.05875 2.19427 2.03017 2.14078 2.07207 2.07034 2.09544 2.15927 2.02847 1.96702 1.96739 1.90810 1.87638 1.86999 1.86999 2.17040 2.10511 2.00768 2.04689 1.99523 2.24107 1.91805 1.95436 1.95412 1.87986 1.87982 1.87442 -3.14152 0.00002 3.14102 -0.00013 3.14157 -0.00018 1.06184 -2.07991 -1.06206 2.07937 3.14123 -1.07113 1.07041 -1.03263 1.03820 -3.10345 1.03215 3.10297 -1.03867 1.03314 3.10954 -1.08414 -1.08659 0.98981 3.07931 -3.12270 -1.04630 1.04320 -3.10933 -1.03291 1.08437 -0.98972 1.08670 -3.07921 1.04641 3.12283 -1.04308 -0.00019 3.14146 3.14155 0.00002 3.14153 0.00007 -0.00021 3.14151 -3.14129 0.00023 0.00024 -3.14142 -0.00031 3.14080 3.14136 -0.00072 -0.00037 3.14098 3.14115 -0.00069 0.00014 -3.14133 -3.14158 0.00013 0.00013 -3.14158 -3.14102 0.00045 -1.06413 1.06381 3.14155 2.07698 -2.07827 -0.00053 0.00027 -3.14144 -3.14110 0.00038 3.14117 1.05269 -1.05374 -0.00065 -2.08914 2.08763 -0.00002 -3.14111 -3.14150 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.000983 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323400e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 17 17 17 5 16 16 4 6 7 8 5 10 9 18 19 20 21 22 23 24 25 26 11 13 12 27 12 14 28 15 17 29 30 31 16 32 33 34 35 1.4033 1.4427 1.2483 1.5501 1.5538 1.5601 1.5602 1.4288 1.4091 1.4421 1.1048 1.1062 1.1062 1.1061 1.1062 1.1005 1.1062 1.1061 1.1005 1.4445 1.4761 1.4125 1.0923 1.4082 1.5238 1.0956 1.3845 1.5185 1.1039 1.1039 1.1027 1.4486 1.0934 1.1021 1.1033 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 3 3 5 1 1 4 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 11 4 4 12 9 9 12 10 10 11 9 9 15 11 11 11 29 29 30 13 13 16 1 1 2 13 13 13 33 33 34 1 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 6 7 8 7 8 8 5 10 10 4 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 12 27 27 12 14 14 11 28 28 15 17 17 29 30 31 30 31 31 16 32 32 2 15 15 33 34 35 34 35 35 123.6185 111.2787 110.3275 110.3175 107.4353 107.433 109.9651 123.0304 121.7639 115.2058 114.5271 120.8785 124.5944 108.7406 112.1601 112.1552 107.4174 107.4197 108.7304 110.805 109.4056 111.5236 108.0016 108.7567 108.248 109.4071 110.8073 111.5216 108.0005 108.2473 108.7565 117.4668 116.7653 125.7679 122.1147 119.5469 118.3383 117.9611 125.7248 116.3141 122.6572 118.7264 118.6164 120.0589 123.7214 116.2197 112.6989 112.7198 109.3324 107.5133 107.1406 107.1406 124.3508 120.6181 115.0311 117.2735 114.328 128.3986 109.8974 111.9732 111.9592 107.708 107.7053 107.4029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 16 16 5 5 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 10 10 3 3 5 5 1 1 4 4 5 5 13 13 5 5 11 11 4 4 27 27 9 9 14 14 9 9 9 12 12 12 9 9 17 17 9 9 9 15 15 15 13 13 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 5 5 16 16 4 4 4 4 4 4 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 5 5 5 5 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 4 9 2 15 5 10 5 10 5 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 9 1 9 12 27 12 27 11 13 11 13 12 14 12 14 15 17 15 17 11 28 11 28 10 28 10 28 29 30 31 29 30 31 16 32 16 32 33 34 35 33 34 35 1 2 1 -179.9897 0.0051 180.0016 -0.0219 179.9995 -0.0091 60.844 -119.1646 -60.8544 119.137 179.9822 -61.3665 61.331 -59.1496 59.5017 -177.8007 59.1277 177.779 -59.5234 59.1985 178.1691 -62.108 -62.2672 56.7034 176.4263 -178.8947 -59.9241 59.7988 -178.1541 -59.1824 62.1241 -56.6958 62.2759 -176.4176 59.9331 178.9048 -59.7887 -0.0112 179.9942 179.9969 0.0023 179.9975 0.0038 -0.0105 179.9958 -179.9842 0.0172 0.01 -179.9885 -0.0141 179.9609 179.9843 -0.0407 -0.0218 179.9623 179.9798 -0.0361 0.0063 -179.9876 -180.0 0.0062 0.0067 -179.9994 -179.9706 0.0233 -60.9775 60.9452 179.9905 118.9979 -119.0794 -0.0342 0.0044 -180.0006 -179.9808 0.0142 179.9731 60.313 -60.3794 -0.0423 -119.7024 119.6052 0.0171 -180.0096 -179.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:14,17,6,7,8,12,10,15,11,13,4,16,9,5,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35OO1CC3C3CCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s4;s9;s10s11;s9;s11;s13;s1s2s15;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.191347 0.000000 2.775529 4.667802 0.000000 2.342113 4.525623 1.532879 0.000000 1.366540 3.464788 2.577085 1.425278 0.000000 4.301483 6.202263 1.543110 2.547184 3.888463 0.000000 2.859162 4.338761 1.540009 2.500002 3.084062 2.500354 0.000000 2.859540 4.339093 1.540006 2.499851 3.084637 2.500531 2.530460 0.000000 2.433349 4.069959 3.909246 2.515203 1.419713 5.060440 4.410402 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6.649486 5.465633 6.092025 2.457574 0.000000 5.412631 6.807198 6.530568 5.000858 4.338842 7.282936 7.033740 7.350315 3.009267 4.502401 2.199713 3.240727 3.243211 1.103919 4.583518 5.595481 2.769722 8.343488 7.090141 7.312237 6.773227 8.133582 6.883843 8.409073 7.327323 7.215786 5.347194 3.407607 0.000000 5.413202 6.807552 6.531569 5.001751 4.339424 7.284089 7.350980 7.034903 3.009387 4.503302 2.199961 3.241428 3.242621 1.103907 4.583280 5.595799 2.767613 8.344598 7.313626 7.091155 7.327936 8.409794 7.216184 8.134742 6.774495 6.884981 5.348192 3.408315 1.780640 0.000000 5.918632 7.676621 6.356217 4.847940 4.617974 6.792083 7.169873 7.169777 3.516241 3.935106 2.156475 2.522822 4.263626 1.102720 5.634166 6.428329 4.090223 7.894645 6.587125 6.586662 6.933722 8.212648 7.261792 8.212545 6.933472 7.261808 4.544034 2.190588 1.775431 1.775422 0.000000 3.404692 2.686634 6.217904 5.334813 3.913141 7.699645 6.228812 6.228705 3.479675 6.163253 4.747515 5.922104 2.157368 5.269595 1.093378 2.152740 2.646032 8.373972 8.040563 8.040297 6.563995 7.107270 5.368922 7.107264 6.563654 5.368846 7.235384 6.876841 5.148250 5.147711 6.361772 0.000000 4.782175 4.805021 7.243830 5.992389 4.641501 8.545040 7.484158 7.483751 3.533694 6.356896 4.237186 5.628842 2.158667 4.083909 2.513750 3.960714 1.102128 9.405730 8.728816 8.728288 7.614933 8.497251 6.820291 8.496952 7.614085 6.819917 7.439385 6.338284 3.764657 3.763043 5.158862 2.212270 0.000000 4.889820 5.585919 6.863700 5.451579 4.310713 7.971975 7.130031 7.441043 2.979450 5.493856 3.182587 4.547176 2.185667 2.739555 3.211870 4.519493 1.103336 8.929736 7.952524 8.150220 7.032381 8.215912 6.657666 8.487474 7.565010 6.998723 6.517852 5.094861 2.121803 2.766577 3.747038 3.416274 1.780950 0.000000 4.889113 5.584909 6.863172 5.451363 4.310402 7.971622 7.441182 7.128345 2.979676 5.494049 3.183659 4.547920 2.185522 2.742229 3.211170 4.518697 1.103373 8.929155 8.150927 7.951443 7.566069 8.487326 6.998697 8.214244 7.030036 6.655831 6.518036 5.095927 2.772364 2.122318 3.749296 3.415392 1.780948 1.778482 0.000000 0.6287440 0.4220668 0.2687823 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= 204 204 204 204 204 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 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= 8874 LenP2D= 29362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.98D-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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.457094291734 -731.419866996070 0.037227295664 -731.681554342998 -0.261687346928 -731.600943603001 0.080610739997 -731.828346282522 -0.227402679521 -731.871333370065 -0.042987087543 -731.872883296429 -0.001549926364 -731.873350116427 -0.000466819999 -731.873391705171 -0.000041588744 -731.873399119310 -0.000007414139 -731.873479088082 -0.000079968772 -731.873479418528 -0.000000330445 -731.873479350946 0.000000067582 -731.873479719417 -0.000000368471 -731.873479759764 -0.000000040347 -731.873479761132 -0.000000001368 -731.873479761352 -0.000000000220 -731.873479761411 -0.000000000059 -731.873479761415 -0.000000000004 -731.873479761 19 7.291168840261e+02 -4.168778813272e+03 1.475299094013e+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. 9.81135130e-01 -1.93778671e+00 1.00859594e-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 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004782136 -0.000253345 0.000018450 -0.003276062 0.078598681 -0.000201695 -0.002384300 -0.001617870 -0.000005170 -0.001210779 0.008557359 -0.000051083 -0.011485754 -0.013202766 0.000006563 0.000683370 0.000781943 0.000013262 0.003547775 0.010326369 -0.003669134 0.003526325 0.010329285 0.003645304 -0.002783345 -0.001290952 -0.000000954 -0.004571267 -0.014665383 0.000019221 0.004809013 -0.004799823 0.000039227 -0.006882584 -0.003856620 -0.000010140 0.001813771 -0.010086030 0.000042797 0.011701225 -0.010185980 0.000091612 0.002115430 0.019255706 -0.000032692 -0.000917695 -0.047055579 0.000061458 0.016287912 -0.001640432 0.000063874 -0.003313082 0.005169207 -0.000034835 0.000494046 -0.005056170 -0.006296931 0.000424390 -0.005017168 0.006330008 -0.000205760 -0.006049543 -0.006434948 -0.008348236 0.001681858 0.000993327 -0.000300582 -0.000247279 -0.000029623 -0.008347447 0.001686164 -0.001098371 -0.000288654 -0.006009912 0.006466627 -0.000316498 -0.000243002 0.000027328 -0.001101470 0.001343114 -0.000016084 0.002347544 -0.003852021 0.000024755 0.002854050 -0.001484802 -0.000237792 0.002862403 -0.001492383 0.000287301 -0.004386702 -0.001169064 -0.000017732 0.001839009 -0.000899593 0.000009352 -0.002214354 0.004136141 -0.000021803 0.001115807 -0.000840490 0.000597386 0.001130362 -0.000849622 -0.000578863 0.078598681 0.010231893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.887096966236 -731.887259591680 -0.000162625444 -731.887258207759 0.000001383920 -731.887304677054 -0.000046469295 -731.887304361410 0.000000315644 -731.887304872871 -0.000000511461 -731.887305251609 -0.000000378738 -731.887305274333 -0.000000022724 -731.887305275066 -0.000000000733 -731.887305275321 -0.000000000255 -731.887305275336 -0.000000000015 -731.887305275 11 7.281538182896e+02 -4.127545126032e+03 1.455246403759e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816280 -18.750303 -10.025746 -9.984192 -9.956543 -9.940463 -9.936280 -9.923819 -9.921769 -9.921282 -9.915003 -9.913340 -9.911598 -9.907816 -9.882962 -9.871185 -9.871175 -1.010992 -0.939487 -0.800908 -0.770298 -0.739318 -0.702187 -0.690123 -0.667170 -0.635688 -0.613471 -0.605382 -0.589703 -0.571257 -0.541035 -0.502941 -0.500260 -0.462164 -0.446274 -0.424613 -0.418603 -0.400867 -0.397556 -0.395864 -0.385616 -0.379830 -0.378060 -0.377001 -0.365955 -0.361859 -0.348814 -0.344531 -0.342936 -0.326901 -0.324323 -0.316246 -0.311995 -0.311649 -0.293494 -0.286502 -0.280714 -0.271555 -0.270348 -0.224374 -0.217711 -0.209901 -0.097590 -0.046746 -0.036501 0.033735 0.059585 0.062323 0.085634 0.090514 0.091571 0.109818 0.112284 0.118893 0.121120 0.128966 0.133096 0.133490 0.143573 0.144253 0.148466 0.153708 0.165459 0.167607 0.171933 0.175550 0.179779 0.185368 0.192272 0.194861 0.213146 0.214671 0.218308 0.220086 0.226681 0.242007 0.244466 0.253457 0.260789 0.262759 0.271812 0.277563 0.283720 0.292020 0.300815 0.301073 0.306973 0.311857 0.330924 0.332260 0.336912 0.340852 0.344373 0.357208 0.367714 0.370187 0.370670 0.383475 0.392502 0.398656 0.407722 0.420593 0.420642 0.433025 0.434102 0.448603 0.449560 0.461665 0.464542 0.468834 0.489701 0.496107 0.503928 0.509386 0.530818 0.538343 0.578882 0.579131 0.598031 0.598680 0.611341 0.634498 0.639127 0.644596 0.703835 0.739429 0.758207 0.767302 0.787811 0.805908 0.844058 0.863249 0.863456 0.869674 0.898545 0.924727 0.964416 0.971032 0.972764 0.988325 0.990822 1.016300 1.021917 1.036425 1.059069 1.069560 1.085621 1.095343 1.119695 1.142669 1.155460 1.157245 1.169898 1.175907 1.183718 1.192027 1.212647 1.220652 1.233228 1.246202 1.272720 1.293586 1.335480 1.385032 1.419419 1.464136 1.507480 1.691281 1.755123 22.301946 22.468062 22.531048 22.575915 22.588914 22.606182 22.622233 22.647004 22.648004 22.659717 22.691269 22.711158 22.719781 22.741475 22.804750 41.529118 41.562256 29.114257 29.116913 15.956153 15.953960 15.955597 15.953668 15.955220 15.954082 15.952517 15.960651 15.953488 15.955094 15.953555 15.955434 15.956017 15.956032 15.956552 2.501355 2.731059 1.553960 1.507107 1.455210 1.542455 1.704675 1.481196 1.548082 1.344506 1.332166 1.741826 1.600538 1.533127 1.484368 1.445462 1.416412 1.348141 1.220096 1.154317 1.276991 1.188609 1.305541 0.966782 1.546177 1.284441 0.997612 1.171480 2.014956 1.382106 1.178614 1.318420 1.141054 1.102707 1.451610 1.109809 1.810396 1.608271 1.248355 1.471350 1.226885 1.596472 2.430541 1.328198 1.714286 1.709229 1.631810 1.655807 1.871382 1.759148 1.698966 1.136540 1.706334 1.063195 1.266717 1.215535 1.208212 1.189082 1.246867 1.115928 1.248025 1.498872 1.330128 1.338132 1.409061 1.166146 1.170768 1.312150 1.214474 0.844255 1.146123 0.764377 2.003824 1.448867 1.196812 1.495492 1.209046 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57.386352 105.846820 105.840769 7.281538182896D+02 PT2641.500S Sun Jan 7 16:13:57 2018 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274778 -0.171624 0.208939 0.324372 0.049787 -0.769192 -0.757496 -0.757434 0.084449 -0.406182 0.413085 -0.532292 0.429296 -0.855077 -0.512748 0.105678 -0.818800 0.228941 0.216524 0.216466 0.213314 0.213233 0.279602 0.213239 0.213316 0.279593 0.262490 0.236362 0.223220 0.223185 0.254285 0.254412 0.247132 0.232327 0.232378 0.00000 -9.94046 -9.93628 -9.92382 -9.92177 -9.92128 -9.91500 -9.91334 -9.91160 -9.90782 -9.88296 -9.87118 -9.87117 -1.01099 -0.93949 -0.80091 -0.77030 -0.73932 -0.70219 -0.69012 -0.66717 -0.63569 -0.61347 -0.60538 -0.58970 -0.57126 -0.54103 -0.50294 -0.50026 -0.46216 -0.44627 -0.42461 -0.41860 -0.40087 -0.39756 -0.39586 -0.38562 -0.37983 -0.37806 -0.37700 -0.36596 -0.36186 -0.34881 -0.34453 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13236 0.85928 0.94831 0.90443 1.19753 1.01090 1.22447 0.36258 0.17056 0.46415 1.13254 0.85913 0.97840 0.85520 1.29358 1.05044 1.02881 0.42281 0.21350 0.37512 1.17440 0.81394 0.72491 0.51669 0.83075 0.86164 0.86510 0.03584 -0.00268 0.00902 1.17439 0.81381 0.75141 0.44522 0.89606 0.91798 0.76803 -0.16815 -0.16250 0.22351 1.17443 0.81357 0.76368 0.44734 0.96633 0.74314 0.81545 0.02348 0.02442 0.20222 1.17427 0.81420 0.72395 0.71685 0.88611 0.89930 0.91499 0.20625 0.19155 0.22196 1.17426 0.81425 0.72357 0.71543 0.92954 0.90655 0.86614 0.23048 0.20781 0.15558 1.17426 0.81425 0.72357 0.71541 0.92933 0.90608 0.86681 0.23045 0.20717 0.15625 1.17428 0.81381 0.74018 0.52002 0.88832 0.91267 0.82054 -0.14680 -0.07565 0.24043 1.17438 0.81394 0.75171 0.58848 0.94462 0.92732 0.74449 0.12842 0.07389 0.24773 1.17440 0.81381 0.75314 0.44563 0.91476 0.89806 0.75738 -0.05594 -0.27706 0.20625 1.17436 0.81397 0.74895 0.55789 0.91454 0.93469 0.77396 0.12519 0.19795 0.25763 1.17448 0.81379 0.76194 0.40335 0.90456 0.93055 0.70988 -0.19191 -0.09492 0.20388 1.17419 0.81426 0.72268 0.75058 0.90046 0.90848 0.92338 0.19254 0.22791 0.22139 1.17431 0.81400 0.74805 0.56432 0.90798 0.92907 0.80487 0.21976 0.05825 0.26206 1.17459 0.81384 0.79989 0.23730 0.84740 0.84715 0.76279 0.18285 0.04672 0.16751 1.17418 0.81425 0.72331 0.75171 0.86534 0.94411 0.92667 0.15866 0.22254 0.21491 0.51120 0.26500 0.51195 0.27402 0.51196 0.27403 0.51112 0.28117 0.51121 0.28269 0.50913 0.21910 0.51121 0.28268 0.51112 0.28116 0.50914 0.21914 0.51830 0.21960 0.51725 0.25409 0.51060 0.26278 0.51061 0.26275 0.51329 0.24005 0.51084 0.23987 0.51154 0.24903 0.50883 0.25913 0.50880 0.25917 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274572 -0.209528 0.170398 0.340237 0.025932 -0.749423 -0.723603 -0.723574 0.112205 -0.394990 0.369559 -0.499144 0.384375 -0.835874 -0.482687 0.119949 -0.795692 0.223805 0.214033 0.214008 0.207708 0.206099 0.271762 0.206102 0.207715 0.271724 0.262105 0.228660 0.226621 0.226637 0.246659 0.249294 0.239432 0.232037 0.232027 0.00000 8.28019240e-01 -2.15788993e+00 1.25381362e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1046 -5.4848 0.0319 5.8748 -85.0602 -113.7277 -104.1280 -1.6123 0.1025 0.0510 15.9118 -12.7557 -3.1561 -1.6123 0.1025 0.0510 48.7779 -84.4239 1.1737 6.5808 4.5712 0.4914 7.2201 7.3514 0.8111 -0.0005 -3151.9744 -2239.9556 -304.4668 51.2456 -7.3439 21.8149 4.1895 -8.4989 3.3786 -853.8038 -614.5513 -401.1224 0.9583 -2.4263 15.8185 0 -731.8873053 9.679E-9 3.366E-5 11.8300306,-9.4835592,-2.3464713,-1.1987151,0.0762065,0.0379464 C01 [X(C15H18O2)] 0.8280192 -2.1578899 0.0125381 @ -0.000014084 -0.000109296 -0.000003473 -0.000002277 -0.000025391 -0.000016095 -0.000131349 0.000050747 -0.000001718 0.000059218 -0.000047767 0.000001090 -0.000004768 0.000123246 -0.000006141 0.000074114 -0.000053838 0.000000352 0.000060242 -0.000032675 0.000047585 0.000062823 -0.000033808 -0.000046802 -0.000029873 0.000004778 0.000000914 -0.000032636 0.000084196 0.000000453 0.000002976 -0.000090013 0.000001220 0.000047246 0.000027476 0.000000729 0.000030837 0.000047505 -0.000001246 0.000001253 0.000033524 -0.000002123 0.000005722 -0.000046765 -0.000013161 -0.000051676 0.000068419 0.000037488 -0.000036923 0.000013187 0.000003538 -0.000013008 0.000008486 0.000000064 -0.000002431 -0.000015491 0.000001989 -0.000002172 -0.000015929 -0.000001444 -0.000004074 -0.000016555 -0.000014427 -0.000012543 0.000002357 -0.000000677 -0.000004843 0.000015646 -0.000008506 -0.000012196 0.000002257 0.000000966 -0.000003995 -0.000016857 0.000014741 -0.000003377 0.000016010 0.000008975 -0.000007826 -0.000026266 0.000000090 -0.000006713 -0.000012044 -0.000000714 0.000013012 0.000011591 0.000002610 0.000012313 0.000009433 -0.000003207 -0.000011749 -0.000003070 -0.000001269 0.000011112 0.000009064 -0.000000757 -0.000002514 0.000021005 0.000000158 0.000005174 -0.000000681 0.000002125 0.000004986 -0.000002479 -0.000003328 212.15929999999992 AuxInfo=1/0/N:14,17,6,7,8,12,10,15,11,13,4,16,9,5,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35OO1CC3C3CCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s4;s9;s10s11;s9;s11;s13;s1s2s15;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227637 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:14,17,6,7,8,12,10,15,11,13,4,16,9,5,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35OO1CC3C3CCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s4;s9;s10s11;s9;s11;s13;s1s2s15;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19261.inp" -scrdir="/scratch/" chk=000227637-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 000227637 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000572 0.000107 0.005358 0.001750 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.802674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.2575861788 206 480 206 62 62 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,6,7,8,12,10,15,11,13,4,16,9,5,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35OO1CC3C3CCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s4;s9;s10s11;s9;s11;s13;s1s2s15;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300012 0.000000 2.856316 4.873049 0.000000 2.382276 4.676839 1.550056 0.000000 1.403284 3.603197 2.618865 1.428777 0.000000 4.387290 6.422656 1.553800 2.562238 3.920184 0.000000 2.984057 4.583858 1.560149 2.552826 3.179517 2.510190 0.000000 2.984285 4.584354 1.560151 2.552672 3.179400 2.510156 2.555454 0.000000 2.475106 4.186460 3.968248 2.541822 1.442127 5.098641 4.528209 4.527980 0.000000 3.651062 5.942267 2.586108 1.409128 2.396222 2.866634 3.648916 3.648570 2.849022 0.000000 3.765848 5.625510 4.471533 2.921516 2.467418 5.232288 5.226126 5.225894 1.444547 2.474844 0.000000 4.172467 6.323356 3.895937 2.469236 2.770195 4.275028 4.832000 4.831691 2.444841 1.412518 1.408183 0.000000 2.829344 3.678492 5.096117 3.838720 2.485138 6.387171 5.431951 5.431661 1.476106 4.319686 2.599670 3.842855 0.000000 5.111026 6.707944 5.988299 4.439451 3.915341 6.665910 6.713363 6.713404 2.641795 3.824588 1.523772 2.491434 3.197298 0.000000 2.429327 2.429655 5.176900 4.243993 2.820439 6.635553 5.278077 5.278028 2.478502 5.082516 3.834376 4.918156 1.384485 4.578099 0.000000 1.442658 1.248322 4.285668 3.750855 2.508425 5.825384 4.226967 4.227308 2.942379 4.900503 4.384422 5.144248 2.505720 5.464498 1.448618 0.000000 4.344623 4.895026 6.530440 5.172651 3.913858 7.734166 6.891443 6.890800 2.640766 5.384357 3.164781 4.567333 1.518541 3.002440 2.465867 3.846774 0.000000 4.981777 6.794265 2.176702 3.508637 4.766057 1.104830 2.712835 2.712604 6.043347 3.964567 6.290771 5.375405 7.251112 7.745288 7.345769 6.377153 8.654084 0.000000 4.848140 6.944395 2.221372 2.852458 4.221475 1.106159 2.768315 3.501228 5.254677 2.824332 5.208737 4.142545 6.598607 6.561967 6.967676 6.271170 7.867697 1.782097 0.000000 4.848088 6.944534 2.221306 2.852099 4.221168 1.106153 3.501219 2.768375 5.254235 2.823648 5.208213 4.141908 6.598163 6.561622 6.967434 6.271181 7.866996 1.782119 1.798050 0.000000 3.554153 5.215499 2.209870 2.801834 3.477846 2.773039 1.106137 3.525672 4.636038 3.591718 5.149377 4.680616 5.603140 6.557586 5.609560 4.744307 6.966308 3.097268 2.571370 3.807500 0.000000 3.865160 5.175387 2.191923 3.509230 4.209443 2.704733 1.106187 2.785486 5.595106 4.545572 6.290286 5.815355 6.465063 7.788286 6.204061 5.029496 7.944839 2.436639 3.051308 3.729581 1.789826 0.000000 2.317867 3.572507 2.214693 2.833783 2.934733 3.489562 1.100459 2.814429 4.246706 4.110882 5.203454 5.106743 4.881379 6.653797 4.501678 3.345101 6.356984 3.716708 3.805836 4.382413 1.793703 1.788022 0.000000 3.865422 5.175949 2.191945 3.509128 4.209398 2.704650 2.785585 1.106186 5.594952 4.545266 6.290096 5.815074 6.464872 7.788318 6.204098 5.029883 7.944326 2.436329 3.729445 3.051401 3.797287 2.557494 3.148479 0.000000 3.554351 5.216104 2.209904 2.801547 3.477549 2.773106 3.525692 1.106139 4.635528 3.591097 5.148878 4.680016 5.602507 6.557556 5.609320 4.744678 6.965063 3.097071 3.807669 2.571542 4.385479 3.797262 3.838264 1.789814 0.000000 2.318190 3.573140 2.214673 2.833695 2.934672 3.489519 2.814319 1.100461 4.246547 4.110640 5.203319 5.106538 4.881132 6.653951 4.501676 3.345564 6.356362 3.716478 4.382422 3.805882 3.838202 3.148204 2.625635 1.788014 1.793703 0.000000 4.542452 6.841023 2.788108 2.167217 3.400797 2.436615 3.898452 3.898063 3.940527 1.092302 3.442429 2.157101 5.411954 4.647546 6.149343 5.870210 6.451898 3.517602 2.220575 2.219712 3.767064 4.616697 4.596698 4.616317 3.766411 4.596421 0.000000 5.267349 7.412355 4.750005 3.444881 3.865540 4.843134 5.715836 5.715546 3.438074 2.164039 2.158951 1.095577 4.746687 2.639497 5.913263 6.223442 5.243462 5.942959 4.574818 4.574170 5.466184 6.649774 6.092205 6.649486 5.465634 6.092025 2.457574 0.000000 5.412632 6.807198 6.530568 5.000858 4.338842 7.282936 7.033740 7.350316 3.009267 4.502401 2.199714 3.240727 3.243212 1.103920 4.583518 5.595481 2.769722 8.343489 7.090141 7.312238 6.773228 8.133583 6.883843 8.409073 7.327323 7.215786 5.347195 3.407607 0.000000 5.413202 6.807552 6.531570 5.001752 4.339425 7.284090 7.350981 7.034903 3.009388 4.503303 2.199962 3.241428 3.242622 1.103907 4.583281 5.595800 2.767614 8.344599 7.313626 7.091156 7.327937 8.409794 7.216184 8.134742 6.774495 6.884981 5.348193 3.408314 1.780641 0.000000 5.918632 7.676621 6.356218 4.847940 4.617974 6.792084 7.169874 7.169777 3.516241 3.935107 2.156476 2.522822 4.263627 1.102720 5.634166 6.428330 4.090224 7.894645 6.587125 6.586662 6.933723 8.212649 7.261792 8.212545 6.933473 7.261808 4.544034 2.190587 1.775432 1.775422 0.000000 3.404691 2.686633 6.217904 5.334813 3.913140 7.699645 6.228812 6.228704 3.479675 6.163252 4.747514 5.922103 2.157367 5.269595 1.093377 2.152739 2.646032 8.373972 8.040562 8.040296 6.563995 7.107270 5.368921 7.107263 6.563654 5.368845 7.235383 6.876840 5.148250 5.147711 6.361773 0.000000 4.782175 4.805020 7.243830 5.992389 4.641502 8.545040 7.484158 7.483751 3.533694 6.356896 4.237186 5.628841 2.158668 4.083909 2.513750 3.960714 1.102128 9.405731 8.728816 8.728288 7.614934 8.497252 6.820290 8.496952 7.614085 6.819917 7.439385 6.338284 3.764658 3.763044 5.158863 2.212270 0.000000 4.889820 5.585919 6.863700 5.451580 4.310713 7.971975 7.130032 7.441044 2.979450 5.493857 3.182588 4.547176 2.185667 2.739556 3.211870 4.519493 1.103337 8.929737 7.952524 8.150220 7.032382 8.215912 6.657666 8.487474 7.565010 6.998723 6.517853 5.094861 2.121803 2.766578 3.747039 3.416274 1.780950 0.000000 4.889113 5.584909 6.863172 5.451363 4.310402 7.971622 7.441182 7.128346 2.979676 5.494049 3.183659 4.547920 2.185523 2.742229 3.211170 4.518697 1.103374 8.929156 8.150927 7.951443 7.566070 8.487326 6.998697 8.214243 7.030036 6.655830 6.518036 5.095927 2.772364 2.122319 3.749297 3.415392 1.780949 1.778483 0.000000 C15H18O2 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,6,7,8,12,10,15,11,13,4,16,9,5,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:35OO1CC3C3CCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s3;s5;s4;s9;s10s11;s9;s11;s13;s1s2s15;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6287440 0.4220668 0.2687823 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= 8874 LenP2D= 29362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.98D-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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.484425601141 -731.367333899498 0.117091701643 -731.652641980911 -0.285308081413 -731.695495392524 -0.042853411614 -731.865387029376 -0.169891636852 -731.884546728966 -0.019159699591 -731.886633549200 -0.002086820234 -731.887032748995 -0.000399199795 -731.887067319996 -0.000034571001 -731.887071278820 -0.000003958824 -731.887364786368 -0.000293507548 -731.887365150818 -0.000000364451 -731.887365069445 0.000000081374 -731.887365326406 -0.000000256961 -731.887365357713 -0.000000031308 -731.887365359836 -0.000000002123 -731.887365360071 -0.000000000235 -731.887365360129 -0.000000000058 -731.887365360133 -0.000000000004 -731.887365360 19 7.281533954142e+02 -4.127544513203e+03 1.455246166250e+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=231748219. 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= 8.93D-15 1.00D-09 XBig12= 6.51D+02 1.76D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.72D+02 1.90D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 1.10D+00 9.14D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 4.68D-04 2.49D-03. 63 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 4.26D-08 1.78D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 4.04D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 1.88D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.354 0.220 215.451 0.004 -0.004 98.938 353.291 -3.247 495.998 0.005 -0.032 159.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2606.100S Sun Jan 7 16:25:03 2018 -18.81629 -18.75031 -10.02574 -9.98420 -9.95654 -9.94047 -9.93628 -9.92383 -9.92177 -9.92129 -9.91501 -9.91335 -9.91160 -9.90783 -9.88296 -9.87119 -9.87118 -1.01099 -0.93949 -0.80091 -0.77030 -0.73932 -0.70219 -0.69013 -0.66717 -0.63569 -0.61347 -0.60538 -0.58970 -0.57126 -0.54104 -0.50295 -0.50026 -0.46217 -0.44628 -0.42462 -0.41861 -0.40087 -0.39756 -0.39586 -0.38561 -0.37983 -0.37807 -0.37701 -0.36596 -0.36186 -0.34882 -0.34453 -0.34294 -0.32690 -0.32432 -0.31625 -0.31199 -0.31165 -0.29350 -0.28650 -0.28071 -0.27156 -0.27034 -0.22439 -0.21772 -0.20990 -0.09759 -0.04675 -0.03651 0.03374 0.05957 0.06231 0.08562 0.09051 0.09157 0.10980 0.11227 0.11888 0.12111 0.12896 0.13310 0.13347 0.14356 0.14424 0.14846 0.15371 0.16546 0.16760 0.17192 0.17554 0.17977 0.18538 0.19223 0.19486 0.21314 0.21466 0.21830 0.22006 0.22665 0.24199 0.24447 0.25346 0.26078 0.26271 0.27178 0.27754 0.28370 0.29202 0.30081 0.30105 0.30696 0.31183 0.33091 0.33226 0.33691 0.34084 0.34440 0.35719 0.36770 0.37020 0.37067 0.38346 0.39248 0.39866 0.40773 0.42060 0.42065 0.43303 0.43411 0.44861 0.44955 0.46167 0.46453 0.46883 0.48968 0.49613 0.50387 0.50938 0.53083 0.53834 0.57886 0.57910 0.59802 0.59868 0.61133 0.63449 0.63910 0.64453 0.70379 0.73941 0.75817 0.76731 0.78781 0.80590 0.84405 0.86322 0.86346 0.86966 0.89857 0.92472 0.96438 0.97102 0.97275 0.98832 0.99079 1.01631 1.02191 1.03641 1.05907 1.06952 1.08559 1.09534 1.11963 1.14266 1.15546 1.15718 1.16990 1.17587 1.18371 1.19203 1.21268 1.22065 1.23320 1.24618 1.27270 1.29359 1.33549 1.38502 1.41941 1.46421 1.50748 1.69128 1.75511 22.30194 22.46806 22.53104 22.57591 22.58890 22.60618 22.62222 22.64700 22.64800 22.65972 22.69126 22.71115 22.71977 22.74147 22.80475 41.52911 41.56225 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274539 -0.209545 0.170096 0.340306 0.025621 -0.749349 -0.723493 -0.723474 0.112498 -0.395087 0.369415 -0.499166 0.384279 -0.835969 -0.482451 0.119941 -0.795692 0.223793 0.214018 0.213994 0.207713 0.206110 0.271768 0.206113 0.207720 0.271732 0.262135 0.228661 0.226667 0.226680 0.246690 0.249244 0.239452 0.232066 0.232054 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 C C C C C C C C C C C C C C C -0.274539 -0.209545 0.170096 0.340306 0.025621 -0.097544 -0.037901 -0.037909 0.112498 -0.132952 0.369415 -0.270505 0.384279 -0.135933 -0.233207 0.119941 -0.092120 0.00000 1.02140250e+00 -2.07356584e+00 4.07324832e-04 2.08354290e+02 2.19807840e-01 2.15450910e+02 3.52343316e-03 -4.41703164e-03 9.89381808e+01 -4.1826 0.0003 0.0007 0.0009 8.8409 15.0382 35.1209 66.5731 83.6549 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 35.0911 66.4573 83.4980 118.5518 131.6189 155.6333 176.9888 201.4565 244.7353 246.4589 260.2377 279.3493 279.7178 327.1543 330.9109 331.3990 334.0890 358.3568 375.1558 407.0549 417.4685 450.0028 487.3435 489.4825 519.3121 551.5187 580.6854 610.8298 628.9561 675.4063 690.7311 691.0508 777.1208 801.8458 836.1585 837.4207 868.3530 872.2052 921.1412 934.7775 949.2877 962.0572 965.3826 1007.3007 1025.0345 1029.7256 1031.1312 1038.1148 1048.0705 1092.4367 1144.6551 1170.4424 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