Gaussian 09 GINC-KIMIK2071 CBGUSER 000276131 EM64L-G09RevD.01 19-Mar-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 216.1479999999999 0 1 AuxInfo=1/0/N:14,15,13,12,11,10,9,7,8,6,5,17,16,4,3,2,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1CC3CC3CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s5s6;s7s8;s4;s7;s11s12;s4;s4;s1s2s6;s1s3s8;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28076.inp" -scrdir="/scratch/" chk=000276131.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276131 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 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R37 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 16 17 5 11 14 15 7 9 8 9 16 18 10 12 10 17 19 20 21 22 23 13 24 25 13 26 27 28 29 30 31 32 33 34 35 1.4157 1.415 1.1929 1.1927 1.5223 1.553 1.54 1.5421 1.3458 1.5066 1.5457 1.5375 1.5274 1.117 1.5081 1.4992 1.5373 1.5282 1.117 1.1115 1.1107 1.1113 1.1103 1.5309 1.1051 1.1067 1.5349 1.1096 1.1104 1.1085 1.1057 1.0941 1.0967 1.0966 1.0954 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 16 5 5 5 11 11 14 4 4 7 8 8 8 9 9 16 5 5 10 6 6 6 10 10 17 5 5 5 6 6 20 7 7 7 8 8 22 4 4 4 13 13 24 7 7 7 13 13 26 11 11 11 12 12 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 11 14 15 14 15 15 7 9 9 9 16 18 16 18 18 10 12 12 10 17 19 17 19 19 6 20 21 20 21 21 8 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 6 6 3 8 8 111.1649 110.2505 108.3023 110.3989 110.0683 108.0572 109.7637 123.638 117.9203 118.4112 114.197 104.9947 110.4378 109.5098 109.0846 108.4196 119.3804 124.1473 116.4679 114.0507 104.9388 110.5075 109.6607 109.0788 108.4137 111.726 111.4354 109.0608 109.304 109.4399 105.6827 111.7013 108.9667 111.6156 109.2715 109.5365 105.5417 112.0143 109.6547 109.5154 110.0588 109.4606 105.954 111.9356 110.4655 108.9782 109.4308 109.9903 105.8598 110.85 109.9097 110.202 109.7033 110.0289 106.0343 111.5582 112.1414 111.2937 107.2876 107.4931 106.7942 111.1165 111.4979 111.881 107.6316 106.7509 107.7242 118.6203 109.391 131.983 118.662 109.4327 131.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 17 17 16 16 11 11 14 14 15 15 5 5 5 14 14 14 15 15 15 5 5 5 11 11 11 15 15 15 5 5 5 11 11 11 14 14 14 4 4 9 9 4 4 4 7 7 7 9 9 9 16 16 16 18 18 18 8 8 8 16 16 16 18 18 18 8 8 9 9 18 18 5 5 5 12 12 12 5 5 5 10 10 10 6 6 6 17 17 17 19 19 19 6 6 10 10 19 19 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 17 17 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 6 3 8 7 9 7 9 7 9 13 24 25 13 24 25 13 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 12 10 12 6 20 21 6 20 21 10 17 19 10 17 19 10 17 19 5 20 21 5 20 21 5 20 21 1 2 1 2 1 2 8 22 23 8 22 23 13 26 27 13 26 27 7 22 23 7 22 23 7 22 23 1 3 1 3 1 3 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 -177.9044 2.8623 179.0328 -1.7823 16.1407 -165.9054 -104.341 73.6129 135.4609 -46.5852 -44.8206 -167.3173 76.8181 74.5946 -47.9022 -163.7668 -165.554 71.9492 -43.9154 -177.5344 -57.1553 62.4081 61.8704 -177.7505 -58.187 -56.9404 63.4386 -176.9979 -173.2112 -53.1392 67.5767 -52.5704 67.5016 -171.7825 67.4725 -172.4555 -51.7396 178.7244 -2.0666 0.7799 179.9889 -134.5274 -11.9291 104.3596 43.5359 166.1342 -77.5771 1.5282 121.5544 -121.7763 -118.4323 1.5939 118.2632 124.8945 -115.0793 1.59 -42.7305 -166.5381 78.1623 74.6657 -49.1419 -164.4416 -166.8249 69.3675 -45.9322 -2.7171 178.1884 -125.7468 55.1587 115.3317 -63.7628 -43.9513 76.8718 -166.9648 136.78 -102.3969 13.7665 16.2828 138.4971 -105.6026 -164.4872 -42.2729 73.6274 40.3722 -80.2732 164.5605 -76.9646 162.39 47.2237 164.448 43.8026 -71.3637 0.0006 179.0397 122.9049 -58.0559 -118.097 60.9421 60.7985 -60.6446 -177.1512 -176.9348 61.6221 -54.8846 -60.8717 177.6852 61.1786 -44.5125 77.0519 -166.6639 -167.3161 -45.7517 70.5326 76.7907 -161.6449 -45.3607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 9068 LenP2D= 30744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.43D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00238 0.00248 0.00461 0.00586 0.00604 0.00837 0.00922 0.01093 0.01155 0.01851 0.02621 0.02835 0.03137 0.03323 0.03939 0.04172 0.04194 0.04532 0.04791 0.04811 0.04885 0.05155 0.05273 0.05315 0.05328 0.05486 0.05566 0.05609 0.05743 0.05846 0.06002 0.06062 0.06911 0.07341 0.07773 0.07931 0.08372 0.08913 0.09094 0.09238 0.09405 0.09611 0.10306 0.10448 0.12093 0.13120 0.15903 0.15914 0.16006 0.16027 0.16083 0.16130 0.16279 0.16739 0.18937 0.20410 0.22120 0.23163 0.23794 0.25001 0.25665 0.26174 0.26586 0.26759 0.27843 0.28146 0.28307 0.28554 0.28677 0.28941 0.29977 0.30751 0.30881 0.31843 0.31943 0.32138 0.32395 0.32519 0.32534 0.32559 0.32622 0.32667 0.32816 0.33030 0.33072 0.33153 0.33439 0.34065 0.34187 0.34239 0.34329 0.34599 0.37158 0.40227 0.42080 0.52314 0.95994 1.08520 RFO step: Lambda=-9.59720352D-08. 1 2 3 0.00180380 0.00000192 0.00000000 0.00000134 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.72714 2.72819 2.33059 2.33009 2.90854 2.94781 2.94534 2.94396 2.58636 2.88636 2.92672 2.95101 2.89673 2.08953 2.88078 2.86971 2.94439 2.89743 2.09006 2.08589 2.09691 2.09673 2.08783 2.91499 2.09303 2.09703 2.91687 2.09564 2.10109 2.09230 2.09054 2.09093 2.08920 2.08764 2.09069 2.09022 2.08842 1.91433 1.91809 1.92027 1.92123 1.92195 1.88307 1.89879 2.15949 2.07654 2.04705 1.98553 1.83834 1.94965 1.92684 1.89305 1.86663 2.06463 2.15967 2.05886 1.97569 1.83867 1.94981 1.92404 1.90395 1.86792 1.95482 1.95129 1.92827 1.88905 1.87562 1.86067 1.93853 1.93223 1.94252 1.87878 1.90063 1.86861 1.97123 1.89723 1.90017 1.93015 1.89643 1.86548 1.95377 1.90597 1.91188 1.92510 1.92034 1.84350 1.92284 1.91826 1.92609 1.90940 1.92242 1.86393 1.92106 1.95513 1.94338 1.87954 1.88836 1.87372 1.91472 1.93927 1.96027 1.88389 1.87314 1.88981 2.11280 1.91677 2.25356 2.11286 1.91565 2.25466 -3.10846 0.02314 3.09398 -0.04142 0.19617 -2.92885 -1.92297 1.23520 2.26782 -0.85720 -0.75866 -2.90761 1.34944 1.35947 -0.78948 -2.81562 -2.85365 1.28058 -0.74555 -3.04851 -0.95790 1.14062 1.11785 -3.07473 -0.97621 -0.94255 1.14806 -3.03660 -3.06325 -0.98153 1.13833 -0.97024 1.11148 -3.05184 1.11457 -3.08690 -0.96704 -3.09102 0.05848 0.03426 -3.09943 -2.38127 -0.25763 1.81157 0.77583 2.89947 -1.31451 -0.01828 2.08529 -2.17583 -2.13078 -0.02720 1.99486 2.13215 -2.04746 -0.02541 -0.75191 -2.91089 1.36900 1.31035 -0.84863 -2.85193 -2.93292 1.19128 -0.81202 0.00385 3.13441 -2.14658 0.98399 2.08038 -1.07224 -0.83624 1.25002 -2.95707 2.29791 -1.89901 0.17708 0.24529 2.38225 -1.88976 -2.88842 -0.75146 1.25971 0.78697 -1.33093 2.93213 -1.26740 2.89789 0.87777 2.96949 0.85159 -1.16853 0.04239 -3.09236 2.17957 -0.95519 -2.03511 1.11332 1.08329 -1.02200 -3.07324 -3.06933 1.10857 -0.94267 -1.02694 -3.13223 1.09971 -0.78532 1.32529 -2.91415 -2.91134 -0.80073 1.24301 1.34490 -2.82768 -0.78393 0.00000 -0.00003 0.00010 0.00009 -0.00004 -0.00001 0.00006 -0.00002 -0.00008 -0.00003 -0.00001 0.00000 -0.00007 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 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0.00053 0.00045 -0.00234 -0.00246 -0.00277 -0.00229 -0.00242 -0.00272 -0.00252 -0.00264 -0.00294 0.00161 0.00135 0.00142 0.00155 0.00129 0.00135 0.00155 0.00130 0.00136 0.00174 0.00177 0.00193 0.00195 0.00207 0.00210 0.00048 0.00068 0.00087 0.00022 0.00042 0.00061 0.00040 0.00044 0.00050 0.00067 0.00071 0.00078 0.00145 0.00136 0.00112 0.00155 0.00145 0.00121 0.00160 0.00151 0.00127 0.00237 0.00161 0.00252 0.00176 0.00272 0.00196 0.00008 0.00019 0.00010 0.00001 0.00012 0.00004 0.00004 0.00015 0.00007 -0.00015 -0.00021 -0.00013 -0.00021 -0.00027 -0.00019 -0.00028 -0.00034 -0.00026 2.72713 2.72811 2.33070 2.33018 2.90849 2.94773 2.94554 2.94386 2.58627 2.88629 2.92667 2.95119 2.89651 2.08953 2.88079 2.86975 2.94419 2.89743 2.09016 2.08587 2.09689 2.09670 2.08780 2.91500 2.09301 2.09701 2.91685 2.09560 2.10108 2.09230 2.09051 2.09086 2.08914 2.08760 2.09065 2.09019 2.08836 1.91422 1.91810 1.92002 1.92150 1.92182 1.88313 1.89884 2.15949 2.07644 2.04714 1.98534 1.83837 1.94989 1.92687 1.89288 1.86670 2.06468 2.15965 2.05882 1.97595 1.83855 1.94961 1.92388 1.90424 1.86780 1.95502 1.95139 1.92807 1.88904 1.87553 1.86066 1.93818 1.93233 1.94248 1.87907 1.90053 1.86872 1.97116 1.89725 1.90018 1.93009 1.89653 1.86548 1.95374 1.90603 1.91181 1.92512 1.92031 1.84356 1.92283 1.91826 1.92606 1.90932 1.92247 1.86402 1.92108 1.95509 1.94330 1.87951 1.88835 1.87386 1.91468 1.93931 1.96036 1.88384 1.87316 1.88973 2.11280 1.91683 2.25350 2.11288 1.91569 2.25459 -3.10876 0.02286 3.09333 -0.04277 0.19666 -2.92809 -1.92216 1.23628 2.26856 -0.85619 -0.75888 -2.90772 1.34930 1.35886 -0.78998 -2.81614 -2.85424 1.28010 -0.74606 -3.04887 -0.95831 1.14030 1.11772 -3.07490 -0.97629 -0.94270 1.14786 -3.03671 -3.06402 -0.98235 1.13750 -0.97081 1.11086 -3.05247 1.11391 -3.08761 -0.96776 -3.09190 0.05788 0.03312 -3.10029 -2.38119 -0.25734 1.81178 0.77616 2.90001 -1.31406 -0.02062 2.08283 -2.17860 -2.13307 -0.02962 1.99214 2.12963 -2.05011 -0.02835 -0.75030 -2.90954 1.37041 1.31190 -0.84734 -2.85058 -2.93137 1.19258 -0.81066 0.00558 3.13617 -2.14465 0.98594 2.08245 -1.07014 -0.83575 1.25071 -2.95620 2.29814 -1.89859 0.17769 0.24569 2.38269 -1.88926 -2.88775 -0.75075 1.26049 0.78842 -1.32957 2.93325 -1.26585 2.89934 0.87898 2.97109 0.85310 -1.16726 0.04477 -3.09075 2.18209 -0.95343 -2.03240 1.11527 1.08336 -1.02182 -3.07314 -3.06932 1.10869 -0.94263 -1.02690 -3.13208 1.09978 -0.78546 1.32508 -2.91428 -2.91155 -0.80101 1.24282 1.34462 -2.82802 -0.78419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.009949 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.024383e-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 R37 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 16 17 5 11 14 15 7 9 8 9 16 18 10 12 10 17 19 20 21 22 23 13 24 25 13 26 27 28 29 30 31 32 33 34 35 1.4431 1.4437 1.2333 1.233 1.5391 1.5599 1.5586 1.5579 1.3686 1.5274 1.5488 1.5616 1.5329 1.1057 1.5244 1.5186 1.5581 1.5333 1.106 1.1038 1.1096 1.1095 1.1048 1.5425 1.1076 1.1097 1.5435 1.109 1.1118 1.1072 1.1063 1.1065 1.1056 1.1047 1.1063 1.1061 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 16 5 5 5 11 11 14 4 4 7 8 8 8 9 9 16 5 5 10 6 6 6 10 10 17 5 5 5 6 6 20 7 7 7 8 8 22 4 4 4 13 13 24 7 7 7 13 13 26 11 11 11 12 12 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 11 14 15 14 15 15 7 9 9 9 16 18 16 18 18 10 12 12 10 17 19 17 19 19 6 20 21 20 21 21 8 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 6 6 3 8 8 109.683 109.8986 110.0235 110.0786 110.1195 107.8918 108.7928 123.7295 118.9769 117.2871 113.7625 105.3293 111.7064 110.3998 108.4639 106.9501 118.2945 123.7398 117.9641 113.199 105.3482 111.7156 110.2394 109.0885 107.0237 112.0027 111.8005 110.482 108.2347 107.4654 106.6084 111.0693 110.7087 111.2979 107.6462 108.8981 107.0632 112.9432 108.7031 108.8718 110.5896 108.6573 106.884 111.943 109.2041 109.5425 110.3001 110.0275 105.6249 110.1708 109.9085 110.3569 109.4004 110.1467 106.7955 110.0685 112.0207 111.3475 107.6899 108.1949 107.3564 109.7053 111.1118 112.3155 107.9389 107.3227 108.2781 121.0547 109.8227 129.1197 121.0578 109.7585 129.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 16 16 11 11 14 14 15 15 5 5 5 14 14 14 15 15 15 5 5 5 11 11 11 15 15 15 5 5 5 11 11 11 14 14 14 4 4 9 9 4 4 4 7 7 7 9 9 9 16 16 16 18 18 18 8 8 8 16 16 16 18 18 18 8 8 9 9 18 18 5 5 5 12 12 12 5 5 5 10 10 10 6 6 6 17 17 17 19 19 19 6 6 10 10 19 19 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 17 17 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 6 3 8 7 9 7 9 7 9 13 24 25 13 24 25 13 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 12 10 12 6 20 21 6 20 21 10 17 19 10 17 19 10 17 19 5 20 21 5 20 21 5 20 21 1 2 1 2 1 2 8 22 23 8 22 23 13 26 27 13 26 27 7 22 23 7 22 23 7 22 23 1 3 1 3 1 3 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 -178.1015 1.3261 177.2722 -2.3733 11.2396 -167.8108 -110.1778 70.7718 129.9366 -49.1138 -43.4681 -166.5938 77.3171 77.8918 -45.2339 -161.323 -163.5022 73.3721 -42.717 -174.6668 -54.8836 65.3527 64.0479 -176.169 -55.9326 -54.004 65.7792 -173.9845 -175.5111 -56.2372 65.2217 -55.5905 63.6834 -174.8577 63.86 -176.8661 -55.4072 -177.1024 3.3506 1.9629 -177.5841 -136.4368 -14.7609 103.7954 44.4519 166.1277 -75.3159 -1.0474 119.4786 -124.6661 -122.0845 -1.5585 114.2968 122.163 -117.311 -1.4557 -43.0811 -166.7818 78.4377 75.0776 -48.6231 -163.4036 -168.0439 68.2554 -46.5251 0.2204 179.5883 -122.9897 56.3782 119.1972 -61.4348 -47.9128 71.621 -169.4277 131.6607 -108.8055 10.1458 14.0542 136.4931 -108.2753 -165.4942 -43.0553 72.1763 45.0899 -76.2567 167.9987 -72.6165 166.0369 50.2923 170.1394 48.7928 -66.9518 2.429 -177.1791 124.88 -54.7282 -116.6035 63.7884 62.0677 -58.5564 -176.0838 -175.8598 63.5161 -54.0113 -58.8395 -179.4636 63.009 -44.9954 75.9334 -166.9684 -166.8075 -45.8787 71.2195 77.057 -162.0143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 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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 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 1.13245 0.85914 0.96393 0.87124 1.18295 1.03127 1.20623 0.41743 0.14873 0.36706 1.13246 0.85915 0.97895 0.83012 1.05047 1.10936 1.24733 0.34857 0.22157 0.36332 1.13247 0.85916 0.98066 0.82193 1.01630 1.14997 1.24018 0.30921 0.26403 0.35619 1.17433 0.81390 0.72380 0.52374 0.85910 0.86919 0.86173 0.01335 -0.01734 -0.03241 1.17435 0.81371 0.74223 0.44163 0.86872 0.91439 0.81104 -0.01479 -0.14173 0.12157 1.17428 0.81402 0.72261 0.61848 0.89971 0.87372 0.87278 0.10153 0.06374 0.12074 1.17433 0.81379 0.74140 0.44416 0.86200 0.92374 0.81487 -0.04157 -0.08431 0.10527 1.17428 0.81405 0.72339 0.61549 0.90169 0.87247 0.87180 0.15738 0.00067 0.11788 1.17421 0.81413 0.71791 0.69503 0.84357 0.92913 0.92022 0.05591 0.22369 0.22748 1.17422 0.81412 0.71840 0.70664 0.86524 0.90038 0.92455 0.09231 0.17006 0.23306 1.17429 0.81416 0.72168 0.64648 0.88195 0.87086 0.90971 0.15641 0.08341 0.18828 1.17423 0.81416 0.72286 0.64664 0.89986 0.89529 0.89368 0.15766 0.17583 0.16454 1.17426 0.81422 0.72073 0.63349 0.88761 0.89085 0.88984 0.14936 0.15384 0.15106 1.17422 0.81421 0.72391 0.71340 0.92810 0.91638 0.88044 0.22466 0.22924 0.16665 1.17423 0.81420 0.72588 0.70568 0.91038 0.90584 0.90465 0.21380 0.20834 0.19900 1.17459 0.81383 0.80613 0.26271 0.74059 0.83572 0.88664 0.13402 0.05442 0.13006 1.17459 0.81383 0.80628 0.26180 0.76260 0.81208 0.88861 0.14146 0.06438 0.13348 0.50614 0.21676 0.50641 0.21897 0.50946 0.24410 0.50985 0.26524 0.50970 0.26974 0.50903 0.23997 0.51576 0.27853 0.51504 0.28452 0.51242 0.26300 0.51181 0.26717 0.51414 0.27025 0.51538 0.27334 0.51591 0.26163 0.51487 0.24370 0.51542 0.25584 0.51473 0.25690 0.51575 0.26500 0.51767 0.27051 2.5556 -0.7761 -4.7650 5.4624 -104.1761 -108.1585 -101.9572 -2.2910 12.4384 -1.9322 0.5878 -3.3945 2.8067 -2.2910 12.4384 -1.9322 -34.9649 -21.3469 -14.7112 5.5837 13.6627 -25.5748 -11.5110 -2.9981 -17.6257 0.2563 -2616.5962 -1428.7993 -689.8090 -76.1384 82.8911 -25.5910 -12.9516 19.8273 2.5567 -704.0356 -565.3858 -354.9754 19.7810 34.2123 -10.1520 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 0 216.1479999999999 AuxInfo=1/0/N:14,15,13,12,11,10,9,7,8,6,5,17,16,4,3,2,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1CC3CC3CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s5s6;s7s8;s4;s7;s11s12;s4;s4;s1s2s6;s1s3s8;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332366 0.000000 2.332673 4.616016 0.000000 4.734490 4.380277 5.707116 0.000000 3.761078 3.820966 4.524635 1.539133 0.000000 2.435721 2.501270 3.661414 3.860472 2.561012 0.000000 3.741326 4.557984 3.744322 2.565445 1.368643 2.927220 0.000000 2.435516 3.661378 2.502022 4.430894 2.947621 1.548753 2.541535 0.000000 3.568868 3.108046 4.731431 2.641905 1.527398 1.561605 2.474444 2.605059 0.000000 3.579132 4.754644 3.093025 3.943417 2.484967 2.593741 1.524445 1.558102 2.791896 0.000000 5.610957 5.701277 6.096791 1.559912 2.537043 5.048941 2.860251 5.232128 3.957837 4.374234 0.000000 4.632578 5.695827 4.188869 3.067688 2.547169 4.369525 1.518586 3.785091 3.917179 2.607898 2.530612 0.000000 5.127947 5.825124 5.141207 2.586266 2.887552 5.084953 2.537804 4.862333 4.402160 3.936076 1.542548 1.543541 0.000000 4.394014 3.692870 5.810427 1.558605 2.537907 4.122580 3.551706 4.896587 3.248491 4.821157 2.556404 4.004696 3.250119 0.000000 5.916951 5.109115 7.022316 1.557878 2.538163 4.549097 3.688638 5.360459 3.047138 4.875978 2.520614 4.314294 3.901676 2.533900 0.000000 1.443141 1.233296 3.523240 4.114982 3.184482 1.532886 3.638084 2.450228 2.541088 3.616501 5.311538 4.832606 5.235074 3.792779 5.015459 0.000000 1.443695 3.523803 1.233032 4.882321 3.631018 2.450830 3.133964 1.533255 3.603442 2.536030 5.538799 3.974456 4.862831 4.973198 6.089843 2.360168 0.000000 3.140091 2.828631 4.370197 4.735775 3.490280 1.105733 3.909468 2.210888 2.180592 3.359357 6.009699 5.390396 6.149223 4.986448 5.169584 2.135575 3.197149 0.000000 3.122649 4.339979 2.843930 5.454016 3.938672 2.211217 3.483670 1.106013 3.385673 2.185879 6.254022 4.675214 5.874153 5.962886 6.257801 3.174301 2.137074 2.367079 0.000000 3.939697 2.767460 5.503093 2.718975 2.191705 2.176173 3.395345 3.522478 1.103805 3.875393 4.234930 4.722349 4.911432 2.953195 2.820352 2.670590 4.326878 2.545448 4.272785 0.000000 4.466593 4.052720 5.351026 3.262451 2.179526 2.170261 2.895947 2.978587 1.109635 2.938491 4.445532 4.335410 4.987972 4.150747 3.275379 3.463996 4.273087 2.394162 3.493248 1.774783 0.000000 4.467579 5.345784 4.059758 4.321578 2.884915 2.949905 2.179736 2.169535 2.921069 1.109541 4.794109 3.268746 4.599978 5.398464 4.934301 4.264694 3.466942 3.440815 2.417541 4.014402 2.633517 0.000000 3.973258 5.542699 2.774326 4.743830 3.402766 3.522895 2.183595 2.182530 3.877856 1.104832 4.894872 2.664324 4.140595 5.583188 5.789252 4.356353 2.688019 4.260255 2.552886 4.946049 4.031901 1.780767 0.000000 6.305819 6.203391 6.941469 2.183599 3.478119 5.913526 3.925040 6.212566 4.798592 5.447725 1.107582 3.499094 2.192681 2.662402 2.852738 5.992939 6.400717 6.862441 7.262977 4.877591 5.338760 5.892651 5.952412 0.000000 6.349736 6.460061 6.645664 2.187366 2.914890 5.465154 3.102094 5.569582 4.253586 4.494593 1.109700 2.744466 2.169355 3.490407 2.600157 5.989259 6.099134 6.346960 6.497595 4.623597 4.472047 4.683929 4.995383 1.781042 0.000000 4.437244 5.909717 3.531355 3.983555 3.333061 4.652609 2.154946 3.784576 4.552997 2.756748 3.487590 1.108964 2.190900 4.667313 5.333365 4.962362 3.632779 5.679477 4.594545 5.399144 5.038599 3.598278 2.419212 4.348224 3.804544 0.000000 5.606590 6.638684 4.956669 3.665663 3.188607 5.061392 2.161455 4.396758 4.489224 2.972369 2.922874 1.111848 2.189569 4.837479 4.635775 5.742289 4.802751 5.993004 5.142552 5.347262 4.660411 3.315651 2.904540 3.881718 2.701852 1.769235 0.000000 4.576899 5.320122 4.776723 2.824198 3.138439 5.000450 2.916166 4.842153 4.530947 4.227232 2.183686 2.178016 1.107197 2.930361 4.302225 4.826154 4.534057 6.096682 5.899957 4.930611 5.311732 5.064392 4.420849 2.554976 3.090593 2.435550 3.083950 0.000000 6.100752 6.898344 5.874201 3.541288 3.948337 6.157480 3.481873 5.821194 5.472407 4.776470 2.188726 2.186915 1.106265 4.174346 4.695866 6.308662 5.762058 7.219866 6.787194 5.987024 5.987979 5.392019 4.804235 2.500975 2.529938 2.607256 2.438836 1.776955 0.000000 5.427870 4.557781 6.854900 2.199332 3.498826 5.185389 4.505450 5.997311 4.211753 5.851489 2.831628 4.764904 3.738960 1.106471 2.721736 4.819749 6.058564 5.995179 7.060599 3.780896 5.020709 6.380914 6.592923 2.492126 3.720900 5.469997 5.508824 3.445999 4.473254 0.000000 4.060711 2.836299 5.827159 2.223432 2.772571 3.665542 3.935775 4.722407 2.924601 4.962035 3.534139 4.704193 4.199037 1.105557 2.847960 3.193421 4.846684 4.375161 5.717507 2.338968 3.877153 5.489322 5.825980 3.724690 4.364646 5.310680 5.560426 3.841043 5.189465 1.786043 0.000000 3.905898 3.670700 5.191102 2.214330 2.845666 4.233370 3.504530 4.761058 3.703322 4.734577 2.784298 3.733537 2.930020 1.104731 3.509501 3.663972 4.513428 5.201304 5.855720 3.606916 4.702098 5.500822 5.330677 2.904853 3.850943 4.167008 4.706505 2.268071 3.820638 1.791108 1.780835 0.000000 6.736543 5.836768 7.882634 2.193920 3.496411 5.570777 4.573230 6.384647 4.108026 5.868711 2.711063 4.945938 4.223336 2.797750 1.106346 5.876836 6.997676 6.206834 7.318196 3.769067 4.375263 5.971871 6.721860 2.601676 2.799074 5.966424 5.237166 4.592501 4.848971 2.528150 3.253264 3.780772 0.000000 6.424670 5.820885 7.261046 2.211732 2.769496 4.804195 3.682432 5.445935 3.263802 4.739230 2.800353 4.285254 4.123668 3.510839 1.106097 5.556628 6.369777 5.358339 6.241858 3.292181 3.144098 4.580111 5.623187 3.309348 2.430047 5.364017 4.348432 4.755264 4.823476 3.767080 3.845483 4.383427 1.789210 0.000000 5.810408 4.624865 7.187533 2.226162 2.859320 4.266026 4.166294 5.343939 2.795349 5.144348 3.508230 5.060336 4.775693 2.767299 1.105146 4.701337 6.134488 4.700823 6.169201 2.225676 2.997433 5.150521 6.157588 3.825706 3.674268 6.012768 5.463078 5.032618 5.660171 3.005352 2.634397 3.820713 1.781420 1.792082 0.000000 0.7039080 0.4234199 0.3433125 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. 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= 9051 LenP2D= 30590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.87D-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= 201 201 201 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.526788628784 -768.422446307484 0.104342321300 -768.813258701580 -0.390812394096 -768.772646528809 0.040612172771 -768.899152402010 -0.126505873201 -768.965517135595 -0.066364733585 -768.967611995544 -0.002094859949 -768.967718111919 -0.000106116374 -768.967742370333 -0.000024258414 -768.967606473578 0.000135896755 -768.967605490552 0.000000983026 -768.967607064527 -0.000001573975 -768.967607137050 -0.000000072523 -768.967607176977 -0.000000039927 -768.967607180896 -0.000000003919 -768.967607181129 -0.000000000233 -768.967607181137 -0.000000000008 -768.967607181161 -0.000000000025 -768.967607181 18 7.660196249073e+02 -4.415051513376e+03 1.568870585579e+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= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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. 1.00543165e+00 -3.05327763e-01 -1.87469137e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002612401 0.001663595 0.012015533 0.016095557 0.066289786 0.020081478 -0.025224498 -0.063014715 0.022484999 0.008029046 -0.003094355 -0.000069870 0.006409626 0.012453493 0.003409110 -0.006377689 0.004677737 -0.008364364 -0.007088203 -0.015962773 0.002311908 -0.009985399 -0.000133317 -0.008203998 0.005283852 0.009463376 -0.009153586 0.001884032 -0.009281923 -0.011223318 0.002018047 0.000649121 0.000139025 0.004619466 -0.006552521 0.005382940 0.003058455 -0.005244937 0.006301920 -0.002492627 0.002247374 0.003775147 -0.000400107 0.002727177 -0.000288290 -0.014255224 -0.045782082 -0.022416175 0.015869686 0.043528878 -0.024649212 0.003302619 -0.001552949 0.006218485 0.003564007 -0.000278979 0.006589388 -0.003315572 -0.004376791 -0.000586924 -0.002826155 0.000904949 -0.000263866 -0.002762675 0.001147142 -0.000429368 0.000508064 0.003262406 0.000380594 0.000385840 0.002273507 0.001154791 -0.000567230 -0.000992964 -0.002370638 -0.000585273 0.000360848 -0.001594163 0.000448906 -0.001580260 -0.000114311 -0.000169348 -0.000104069 -0.001298528 0.000521738 -0.000737683 0.000129720 0.007570363 0.003097901 0.002237136 -0.003053276 0.004300615 -0.001415849 -0.002413641 -0.003127728 0.003443339 0.005692890 0.000805111 0.004131227 0.001627616 -0.004118917 -0.006319553 -0.002760492 0.006083948 -0.001424726 0.066289786 0.013045935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.979307446182 -768.979473703208 -0.000166257026 -768.979473646931 0.000000056277 -768.979585102601 -0.000111455670 -768.979579424224 0.000005678377 -768.979586070103 -0.000006645879 -768.979586132397 -0.000000062294 -768.979586199204 -0.000000066807 -768.979586204000 -0.000000004797 -768.979586204135 -0.000000000135 -768.979586204239 -0.000000000103 -768.979586204258 -0.000000000020 -768.979586204 12 7.651857772558e+02 -4.382911831975e+03 1.553342452008e+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= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833488 -18.789613 -18.789557 -10.051955 -10.051810 -9.952062 -9.951805 -9.922843 -9.922728 -9.920236 -9.911422 -9.909480 -9.901114 -9.894117 -9.892075 -9.887466 -9.880864 -1.043516 -0.998123 -0.957796 -0.803103 -0.762516 -0.722443 -0.697783 -0.689387 -0.623875 -0.616957 -0.612953 -0.599148 -0.568659 -0.532906 -0.518732 -0.511394 -0.468716 -0.451176 -0.437746 -0.422376 -0.419639 -0.412301 -0.399396 -0.398441 -0.393732 -0.391268 -0.381348 -0.376453 -0.364926 -0.358047 -0.348671 -0.344847 -0.339418 -0.335166 -0.327014 -0.324206 -0.311887 -0.308840 -0.307385 -0.290261 -0.279195 -0.270405 -0.263373 -0.259816 -0.239615 -0.208002 -0.086051 -0.063623 -0.024497 0.043420 0.070551 0.073440 0.086147 0.088065 0.094858 0.107604 0.109077 0.111645 0.118652 0.122142 0.125657 0.131255 0.138256 0.139069 0.143873 0.153892 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105.849504 105.840557 105.841630 7.651857772558D+02 PT3118S 2018-03-19T14:27:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 -0.180423 -0.141298 -0.130112 0.210615 0.268875 -0.261631 0.246310 -0.249101 -0.601282 -0.598986 -0.447231 -0.544745 -0.465260 -0.771210 -0.762012 0.161309 0.140869 0.277101 0.274618 0.246443 0.224904 0.220561 0.251003 0.205710 0.200433 0.224584 0.221018 0.215606 0.211279 0.222459 0.241428 0.228743 0.228364 0.219241 0.211820 0.00000 -9.95206 -9.95180 -9.92284 -9.92273 -9.92024 -9.91142 -9.90948 -9.90111 -9.89412 -9.89208 -9.88747 -9.88086 -1.04352 -0.99812 -0.95780 -0.80310 -0.76252 -0.72244 -0.69778 -0.68939 -0.62388 -0.61696 -0.61295 -0.59915 -0.56866 -0.53291 -0.51873 -0.51139 -0.46872 -0.45118 -0.43775 -0.42238 -0.41964 -0.41230 -0.39940 -0.39844 -0.39373 -0.39127 -0.38135 -0.37645 -0.36493 -0.35805 -0.34867 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83349 -18.78961 -18.78956 -10.05196 -10.05181 -9.95206 -9.95180 -9.92284 -9.92273 -9.92024 -9.91142 -9.90948 -9.90111 -9.89412 -9.89208 -9.88747 -9.88086 -1.04352 -0.99812 -0.95780 -0.80310 -0.76252 -0.72244 -0.69778 -0.68939 -0.62388 -0.61696 -0.61295 -0.59915 -0.56866 -0.53291 -0.51873 -0.51139 -0.46872 -0.45118 -0.43775 -0.42238 -0.41964 -0.41230 -0.39940 -0.39844 -0.39373 -0.39127 -0.38135 -0.37645 -0.36493 -0.35805 -0.34867 -0.34485 -0.33942 -0.33517 -0.32701 -0.32421 -0.31189 -0.30884 -0.30738 -0.29026 -0.27920 -0.27041 -0.26337 -0.25982 -0.23961 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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 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 1.13252 0.85909 0.96712 0.88630 1.18522 1.00905 1.19317 0.43152 0.16008 0.36740 1.13255 0.85908 0.98241 0.85127 1.03916 1.07822 1.25356 0.36111 0.22918 0.38396 1.13256 0.85909 0.98360 0.84607 1.01168 1.10569 1.25318 0.33426 0.25664 0.38087 1.17438 0.81391 0.72246 0.54594 0.84988 0.86334 0.85410 0.02655 -0.01241 -0.01811 1.17441 0.81377 0.74163 0.47427 0.85758 0.90407 0.80351 -0.01862 -0.16589 0.12529 1.17430 0.81403 0.72389 0.61612 0.89352 0.87521 0.86878 0.10444 0.07105 0.11219 1.17439 0.81382 0.74087 0.47957 0.84994 0.91354 0.80778 -0.02476 -0.08195 0.10168 1.17430 0.81405 0.72500 0.61396 0.90113 0.86943 0.86702 0.16269 0.01555 0.11304 1.17425 0.81413 0.71886 0.70552 0.82944 0.92889 0.91823 0.06643 0.22140 0.22090 1.17425 0.81413 0.71935 0.71288 0.85423 0.90444 0.91793 0.09044 0.17664 0.21919 1.17431 0.81417 0.72158 0.65126 0.87913 0.86667 0.90757 0.15939 0.07638 0.18175 1.17426 0.81417 0.72265 0.65616 0.89770 0.89056 0.88832 0.15704 0.17527 0.16390 1.17428 0.81423 0.72121 0.63646 0.88565 0.88793 0.88691 0.14762 0.15409 0.14819 1.17426 0.81424 0.72330 0.71816 0.92146 0.90497 0.87611 0.22106 0.22279 0.17091 1.17427 0.81422 0.72458 0.71373 0.90074 0.90186 0.89604 0.20757 0.21479 0.19276 1.17470 0.81384 0.80736 0.28724 0.72280 0.82425 0.86882 0.14529 0.04467 0.13251 1.17470 0.81384 0.80777 0.28612 0.73651 0.80655 0.87210 0.15065 0.04660 0.13212 0.51024 0.21438 0.51014 0.21015 0.51196 0.23833 0.51015 0.27002 0.51032 0.27217 0.51083 0.23720 0.51458 0.28266 0.51379 0.29038 0.51184 0.26020 0.51106 0.26961 0.51402 0.27160 0.51456 0.27576 0.51111 0.27428 0.51128 0.25605 0.51176 0.26149 0.51055 0.26816 0.51104 0.27306 0.51325 0.27524 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 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 -0.191474 -0.170503 -0.163638 0.179961 0.289984 -0.253512 0.225129 -0.256173 -0.598055 -0.583485 -0.432210 -0.540023 -0.456551 -0.747261 -0.740577 0.178528 0.173045 0.275377 0.279715 0.249710 0.219831 0.217508 0.251974 0.202757 0.195831 0.227962 0.219329 0.214386 0.209682 0.214618 0.232674 0.226753 0.221292 0.215904 0.211511 0.00000 1.00075080e+00 -2.63338561e-01 -1.88235399e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5437 -0.6693 -4.7845 5.4598 -103.6461 -109.3174 -102.1044 -2.1355 12.6856 -1.7323 1.3766 -4.2948 2.9182 -2.1355 12.6856 -1.7323 -35.3772 -17.0923 -16.0932 10.4951 12.8489 -25.1203 -11.2490 -1.8754 -19.1587 0.1962 -2651.2785 -1481.3136 -707.5508 -76.4603 77.5112 -35.1899 -12.6689 15.2636 1.1650 -726.0287 -576.6145 -366.3538 18.3523 36.5994 -13.3904 0 -768.9795862 5.854E-9 3.645E-5 1.0234356,-3.1930439,2.1696084,-1.5876774,9.4314164,-1.2879165 C01[X(C14H18O3)] 1.0007508 -0.2633386 -1.882354 @ -0.000037516 -0.000011427 -0.000022403 0.000002050 0.000094332 0.000032252 -0.000038631 -0.000085071 0.000022343 0.000006762 -0.000037035 -0.000102001 -0.000045939 -0.000074133 0.000039574 -0.000044233 -0.000003460 0.000080585 0.000016236 0.000117110 -0.000025738 0.000045869 -0.000002617 0.000021450 0.000037965 0.000001286 -0.000009342 -0.000027752 -0.000034367 0.000006572 0.000007590 0.000020419 -0.000008201 0.000010919 -0.000022117 0.000000446 0.000006434 -0.000019290 0.000005591 -0.000019659 0.000062115 0.000083085 -0.000016676 0.000022930 0.000007030 0.000024966 -0.000134756 -0.000084043 0.000102594 0.000095496 -0.000021811 -0.000004466 0.000017875 -0.000012545 -0.000032142 0.000006905 -0.000008796 -0.000002913 -0.000002078 0.000005426 0.000009779 0.000005914 0.000008487 0.000019349 -0.000000256 0.000016193 -0.000009941 0.000012976 0.000005057 -0.000003443 -0.000010257 -0.000006546 0.000001224 0.000007667 0.000007511 0.000008377 0.000004353 -0.000006292 0.000003994 0.000006715 -0.000000091 -0.000009630 0.000002573 -0.000010032 -0.000000840 0.000010488 -0.000006692 -0.000031418 -0.000014812 -0.000011597 0.000021906 -0.000023819 0.000010726 0.000016841 -0.000003245 -0.000020054 -0.000021666 -0.000005992 -0.000004400 -0.000002193 0.000018580 0.000013591 0.000006201 -0.000023000 -0.000005336 216.1479999999999 AuxInfo=1/0/N:14,15,13,12,11,10,9,7,8,6,5,17,16,4,3,2,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1CC3CC3CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s5s6;s7s8;s4;s7;s11s12;s4;s4;s1s2s6;s1s3s8;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000276131 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:14,15,13,12,11,10,9,7,8,6,5,17,16,4,3,2,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1CC3CC3CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s5s6;s7s8;s4;s7;s11s12;s4;s4;s1s2s6;s1s3s8;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24864.inp" -scrdir="/scratch/" chk=000276131-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276131 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 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000236 0.000071 0.028347 0.008093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.944138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.4039183684 206 480 206 63 63 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 0 216.1479999999999 AuxInfo=1/0/N:14,15,13,12,11,10,9,7,8,6,5,17,16,4,3,2,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1CC3CC3CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s5s6;s7s8;s4;s7;s11s12;s4;s4;s1s2s6;s1s3s8;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332366 0.000000 2.332673 4.616017 0.000000 4.734490 4.380278 5.707117 0.000000 3.761079 3.820967 4.524635 1.539133 0.000000 2.435721 2.501271 3.661414 3.860473 2.561013 0.000000 3.741327 4.557986 3.744322 2.565445 1.368643 2.927221 0.000000 2.435516 3.661378 2.502022 4.430894 2.947622 1.548753 2.541535 0.000000 3.568868 3.108047 4.731431 2.641906 1.527399 1.561605 2.474445 2.605058 0.000000 3.579133 4.754645 3.093026 3.943418 2.484968 2.593741 1.524445 1.558102 2.791896 0.000000 5.610957 5.701278 6.096791 1.559912 2.537042 5.048942 2.860251 5.232128 3.957837 4.374234 0.000000 4.632578 5.695827 4.188869 3.067688 2.547168 4.369525 1.518586 3.785091 3.917179 2.607898 2.530611 0.000000 5.127947 5.825125 5.141207 2.586267 2.887552 5.084953 2.537804 4.862333 4.402160 3.936076 1.542549 1.543540 0.000000 4.394014 3.692871 5.810427 1.558605 2.537908 4.122581 3.551707 4.896587 3.248492 4.821158 2.556404 4.004696 3.250119 0.000000 5.916951 5.109115 7.022316 1.557877 2.538162 4.549097 3.688638 5.360458 3.047138 4.875978 2.520614 4.314293 3.901677 2.533900 0.000000 1.443140 1.233296 3.523240 4.114982 3.184483 1.532887 3.638084 2.450228 2.541088 3.616502 5.311538 4.832606 5.235074 3.792780 5.015459 0.000000 1.443695 3.523804 1.233032 4.882322 3.631019 2.450830 3.133965 1.533256 3.603442 2.536030 5.538799 3.974457 4.862831 4.973199 6.089843 2.360168 0.000000 3.140091 2.828631 4.370197 4.735774 3.490281 1.105732 3.909468 2.210888 2.180591 3.359357 6.009699 5.390396 6.149223 4.986449 5.169583 2.135574 3.197150 0.000000 3.122649 4.339979 2.843929 5.454016 3.938673 2.211216 3.483670 1.106013 3.385673 2.185879 6.254022 4.675214 5.874152 5.962886 6.257800 3.174301 2.137074 2.367079 0.000000 3.939697 2.767461 5.503093 2.718975 2.191706 2.176173 3.395346 3.522478 1.103805 3.875394 4.234930 4.722348 4.911432 2.953195 2.820352 2.670591 4.326878 2.545448 4.272785 0.000000 4.466593 4.052720 5.351026 3.262450 2.179526 2.170261 2.895947 2.978587 1.109634 2.938491 4.445531 4.335410 4.987971 4.150747 3.275379 3.463996 4.273087 2.394162 3.493249 1.774782 0.000000 4.467580 5.345785 4.059758 4.321579 2.884916 2.949905 2.179737 2.169535 2.921070 1.109540 4.794109 3.268747 4.599979 5.398465 4.934302 4.264694 3.466943 3.440815 2.417541 4.014403 2.633517 0.000000 3.973259 5.542699 2.774326 4.743830 3.402766 3.522895 2.183595 2.182530 3.877856 1.104831 4.894872 2.664325 4.140594 5.583188 5.789251 4.356353 2.688019 4.260255 2.552885 4.946049 4.031901 1.780767 0.000000 6.305819 6.203391 6.941468 2.183599 3.478118 5.913526 3.925040 6.212566 4.798593 5.447725 1.107582 3.499093 2.192682 2.662401 2.852739 5.992939 6.400717 6.862440 7.262976 4.877591 5.338760 5.892652 5.952412 0.000000 6.349737 6.460062 6.645664 2.187366 2.914890 5.465155 3.102094 5.569582 4.253586 4.494594 1.109700 2.744465 2.169356 3.490407 2.600156 5.989259 6.099134 6.346960 6.497595 4.623596 4.472046 4.683929 4.995383 1.781042 0.000000 4.437244 5.909719 3.531356 3.983556 3.333061 4.652609 2.154946 3.784576 4.552998 2.756748 3.487590 1.108964 2.190900 4.667314 5.333365 4.962363 3.632780 5.679477 4.594545 5.399145 5.038599 3.598278 2.419212 4.348224 3.804544 0.000000 5.606590 6.638684 4.956668 3.665663 3.188606 5.061392 2.161455 4.396757 4.489224 2.972368 2.922874 1.111848 2.189569 4.837479 4.635775 5.742289 4.802751 5.993003 5.142551 5.347262 4.660411 3.315651 2.904540 3.881718 2.701852 1.769235 0.000000 4.576899 5.320123 4.776724 2.824199 3.138439 5.000451 2.916167 4.842154 4.530949 4.227233 2.183687 2.178016 1.107197 2.930362 4.302226 4.826154 4.534058 6.096683 5.899957 4.930611 5.311732 5.064394 4.420849 2.554976 3.090593 2.435550 3.083950 0.000000 6.100752 6.898345 5.874201 3.541289 3.948337 6.157480 3.481873 5.821194 5.472408 4.776470 2.188727 2.186915 1.106265 4.174347 4.695867 6.308662 5.762058 7.219866 6.787194 5.987024 5.987979 5.392020 4.804235 2.500975 2.529939 2.607255 2.438836 1.776954 0.000000 5.427871 4.557782 6.854900 2.199332 3.498826 5.185389 4.505450 5.997311 4.211753 5.851489 2.831628 4.764904 3.738961 1.106471 2.721736 4.819750 6.058564 5.995179 7.060599 3.780896 5.020709 6.380915 6.592923 2.492126 3.720900 5.469998 5.508824 3.445999 4.473255 0.000000 4.060711 2.836300 5.827160 2.223432 2.772571 3.665543 3.935775 4.722407 2.924601 4.962036 3.534139 4.704192 4.199037 1.105557 2.847959 3.193421 4.846685 4.375161 5.717507 2.338968 3.877153 5.489323 5.825980 3.724689 4.364645 5.310680 5.560426 3.841043 5.189465 1.786043 0.000000 3.905898 3.670701 5.191102 2.214330 2.845667 4.233370 3.504531 4.761058 3.703323 4.734578 2.784299 3.733537 2.930020 1.104730 3.509501 3.663973 4.513428 5.201304 5.855720 3.606916 4.702098 5.500823 5.330677 2.904852 3.850943 4.167009 4.706505 2.268072 3.820638 1.791108 1.780835 0.000000 6.736542 5.836768 7.882633 2.193920 3.496411 5.570777 4.573230 6.384646 4.108026 5.868711 2.711063 4.945937 4.223336 2.797750 1.106346 5.876836 6.997676 6.206834 7.318195 3.769067 4.375262 5.971871 6.721860 2.601677 2.799074 5.966425 5.237166 4.592501 4.848972 2.528149 3.253263 3.780771 0.000000 6.424671 5.820886 7.261047 2.211732 2.769496 4.804196 3.682432 5.445935 3.263803 4.739231 2.800353 4.285254 4.123669 3.510839 1.106098 5.556628 6.369778 5.358339 6.241859 3.292182 3.144098 4.580112 5.623187 3.309349 2.430047 5.364018 4.348432 4.755265 4.823476 3.767080 3.845483 4.383428 1.789210 0.000000 5.810408 4.624866 7.187533 2.226161 2.859321 4.266027 4.166294 5.343939 2.795349 5.144348 3.508230 5.060335 4.775694 2.767299 1.105145 4.701338 6.134488 4.700823 6.169202 2.225676 2.997433 5.150522 6.157588 3.825706 3.674268 6.012768 5.463078 5.032619 5.660172 3.005352 2.634397 3.820713 1.781420 1.792083 0.000000 C14H18O3 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 0 216.1479999999999 AuxInfo=1/0/N:14,15,13,12,11,10,9,7,8,6,5,17,16,4,3,2,1/E:(1,2)/CRV:8.3,11.3,12.3,13.3,15.1,16.1/rA:35OO1O1CC3CC3CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s6;s5s6;s7s8;s4;s7;s11s12;s4;s4;s1s2s6;s1s3s8;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7039078 0.4234198 0.3433125 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= 9051 LenP2D= 30590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.87D-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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.542673140012 -768.335434159329 0.207238980683 -768.788211014323 -0.452776854994 -768.807358198562 -0.019147184240 -768.888082532450 -0.080724333887 -768.974405276845 -0.086322744395 -768.979150672413 -0.004745395569 -768.979365637584 -0.000214965171 -768.979449728485 -0.000084090901 -768.979457647440 -0.000007918955 -768.979556704409 -0.000099056969 -768.979555858736 0.000000845673 -768.979557188137 -0.000001329401 -768.979557224016 -0.000000035879 -768.979557237869 -0.000000013853 -768.979557240893 -0.000000003023 -768.979557241024 -0.000000000132 -768.979557241043 -0.000000000019 -768.979557241039 0.000000000005 -768.979557241 19 7.651858714991e+02 -4.382911616263e+03 1.553342269154e+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= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748212. 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= 9.01D-15 1.00D-09 XBig12= 2.43D+02 7.57D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 4.58D+01 9.74D-01. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 1.20D-01 4.76D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 6.95D-05 7.26D-04. 58 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 8.33D-09 7.99D-06. 7 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 9.42D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 7.42D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.118 -11.673 163.598 -2.933 -0.646 125.372 222.243 -38.647 329.066 1.200 1.717 220.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2740S 2018-03-19T14:38:51.000+01:00 -18.83349 -18.78962 -18.78957 -10.05196 -10.05181 -9.95207 -9.95180 -9.92284 -9.92273 -9.92023 -9.91142 -9.90947 -9.90112 -9.89411 -9.89208 -9.88746 -9.88086 -1.04352 -0.99813 -0.95780 -0.80310 -0.76252 -0.72244 -0.69778 -0.68939 -0.62388 -0.61696 -0.61295 -0.59915 -0.56866 -0.53290 -0.51873 -0.51139 -0.46872 -0.45118 -0.43775 -0.42238 -0.41964 -0.41230 -0.39940 -0.39844 -0.39373 -0.39127 -0.38135 -0.37645 -0.36493 -0.35805 -0.34867 -0.34485 -0.33942 -0.33517 -0.32701 -0.32421 -0.31189 -0.30884 -0.30738 -0.29026 -0.27919 -0.27040 -0.26338 -0.25982 -0.23962 -0.20800 -0.08605 -0.06363 -0.02450 0.04341 0.07055 0.07344 0.08614 0.08806 0.09486 0.10760 0.10907 0.11165 0.11865 0.12214 0.12566 0.13126 0.13825 0.13907 0.14388 0.15389 0.15548 0.15721 0.16201 0.17545 0.17803 0.17953 0.18877 0.19447 0.20156 0.20941 0.21727 0.22036 0.22701 0.23666 0.24082 0.24564 0.25020 0.25119 0.27414 0.27709 0.28340 0.29228 0.30394 0.31493 0.32233 0.32520 0.33846 0.34448 0.34804 0.35602 0.36555 0.37781 0.38340 0.38815 0.39591 0.40421 0.41242 0.41480 0.42663 0.43076 0.44218 0.45230 0.45982 0.46990 0.47685 0.48556 0.49653 0.50538 0.51530 0.51963 0.53187 0.54342 0.55198 0.56804 0.58554 0.59257 0.60757 0.63104 0.65367 0.69330 0.69864 0.71369 0.73452 0.77484 0.78551 0.78880 0.81054 0.81670 0.84945 0.87207 0.87348 0.88335 0.90550 0.91670 0.92650 0.94191 0.96159 0.98275 0.99041 1.00071 1.03333 1.03914 1.05847 1.09527 1.11148 1.11798 1.12336 1.14209 1.15648 1.16579 1.17723 1.19541 1.20705 1.21657 1.26670 1.27669 1.29899 1.30797 1.33653 1.37998 1.41928 1.47505 1.57231 1.63554 1.69561 1.72040 22.33303 22.42402 22.44945 22.54952 22.58677 22.59448 22.62956 22.63322 22.64878 22.65954 22.68347 22.69514 22.72234 22.82638 41.47295 41.52063 41.53283 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 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 -0.191465 -0.170479 -0.163630 0.180383 0.290016 -0.253438 0.224968 -0.256255 -0.597993 -0.583475 -0.432578 -0.540058 -0.456338 -0.747351 -0.740579 0.178450 0.173020 0.275379 0.279733 0.249686 0.219792 0.217511 0.251998 0.202791 0.195900 0.227960 0.219339 0.214342 0.209656 0.214625 0.232683 0.226750 0.221278 0.215884 0.211491 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 C C C C C C C C C C C C C C -0.191465 -0.170479 -0.163630 0.180383 0.290016 0.021942 0.224968 0.023478 -0.128515 -0.113966 -0.033887 -0.092759 -0.032339 -0.073292 -0.091926 0.178450 0.173020 0.00000 9.95886788e-01 3.03179572e-01 1.87888426e+00 1.47118153e+02 -1.16725625e+01 1.63598483e+02 -2.93299170e+00 -6.46080768e-01 1.25372087e+02 -12.1589 -5.9147 -0.0010 -0.0004 0.0001 12.7601 27.4408 52.4064 71.9251 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 27.3650 52.3059 71.8790 120.4488 133.5993 170.6676 213.0720 219.2679 246.2533 255.9071 273.2227 292.9074 318.1182 351.8610 364.3126 373.1785 399.7062 423.1477 469.0601 473.8565 503.3641 533.5198 578.6510 580.0507 607.0971 621.9465 650.7682 670.3054 745.1998 782.8955 801.0576 812.7849 857.4234 867.8521 872.1739 886.7642 924.8979 931.5139 948.6188 955.4273 967.6745 993.4696 1017.2314 1030.3830 1057.5448 1077.5986 1105.4557 1109.6135 1120.5122 1142.2327 1163.5924 1173.0091 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1.0616 1.0635 1.0677 7.6824 12.6444 12.6294 1.0638 1.0590 1.0631 1.0434 1.0621 1.0378 1.0718 1.0859 1.0834 1.0981 1.0855 1.1029 1.0958 1.0931 1.0995 1.0988 1.0987 1.0989 0.0034 0.0068 0.0140 0.0239 0.1441 0.0367 0.0392 0.0805 0.0389 0.0899 0.1063 0.1101 0.1460 0.1453 0.2768 0.4829 0.3111 0.4194 0.4342 0.3881 0.5951 0.6202 0.7053 1.7609 0.6823 0.8839 1.2149 1.6660 1.3796 1.2623 0.9438 2.2732 0.6480 1.1176 1.8511 1.0983 0.7945 1.0777 1.2820 1.2952 1.0764 0.7942 1.3532 1.0602 1.4062 1.2418 2.0773 1.6977 1.1686 2.3237 1.1843 1.2319 1.8903 1.4092 1.1619 1.6583 1.3335 1.4198 1.3798 1.3156 1.7915 1.5211 1.4916 1.5641 1.6141 1.6745 2.3140 1.3363 1.3863 1.3365 1.3588 1.3465 1.3580 1.3765 1.3919 1.3683 1.3772 1.4001 12.5916 21.3542 23.1955 5.4287 5.4856 5.5160 5.4255 5.5295 5.4133 5.6302 5.7641 5.7951 5.9293 5.8721 6.0381 6.0110 6.0326 6.0796 6.0975 6.1098 6.1340 0.7559 2.0649 1.0703 1.1697 2.4844 0.6892 0.5739 0.3044 0.1332 0.2368 2.7056 2.5184 1.1281 0.8406 3.1889 6.3863 4.5183 1.3801 1.5265 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