Gaussian 09 GINC-KIMIK2105 CBGUSER 000114703 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:16,8,9,17,10,5,11,12,15,7,13,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s4;s5s7;s7;s6;s11;s2s12s13;s3s13;s15;s2;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3577.inp" -scrdir="/scratch/" chk=000114703.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000114703 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 15 16 16 16 17 17 17 4 6 14 17 15 5 8 9 10 18 7 12 10 11 19 20 21 22 23 24 25 13 26 14 27 14 15 16 28 29 30 31 32 33 1.444 1.3662 1.3628 1.4259 1.246 1.5107 1.5333 1.5331 1.3346 1.0873 1.3964 1.3974 1.4527 1.4001 1.0964 1.0966 1.0956 1.0967 1.0965 1.0956 1.0833 1.3956 1.0878 1.3941 1.0875 1.3932 1.4566 1.5238 1.0926 1.0933 1.0943 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 14 1 1 1 5 5 8 4 4 10 1 1 7 6 6 10 4 4 4 19 19 20 4 4 4 22 22 23 5 5 7 7 7 13 6 6 14 11 11 14 2 2 12 3 3 13 15 15 15 28 28 29 2 2 2 31 31 32 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 17 5 8 9 8 9 9 10 18 18 7 12 12 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 13 26 26 14 27 27 14 15 15 12 13 13 13 16 16 28 29 30 29 30 30 31 32 33 32 33 33 119.2269 117.0103 115.9908 106.32 106.3317 109.1964 109.2053 109.6386 123.1074 118.1083 118.7843 123.6468 116.2197 120.1335 119.8077 119.5167 120.6756 110.8681 110.8459 112.0428 106.2873 108.2958 108.2818 110.8403 110.8675 112.0481 106.2768 108.2901 108.2985 118.2204 121.588 120.1916 120.2392 119.0571 120.6975 120.129 119.9847 119.8862 120.0404 119.1139 120.8457 119.1288 120.93 119.9411 121.3752 118.4295 120.1953 109.6244 110.8417 108.9798 110.475 109.4682 107.4041 110.9629 110.3357 108.2432 109.9864 108.6172 108.6288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 17 17 14 14 14 1 1 8 8 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 4 4 18 18 1 1 12 12 1 1 7 7 6 6 11 11 6 6 10 10 7 7 26 26 6 6 27 27 11 11 15 15 11 11 14 14 3 3 3 13 13 13 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 6 6 14 14 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 5 8 9 7 12 12 13 31 32 33 10 18 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 25 7 25 10 11 10 11 14 27 14 27 5 25 5 25 13 26 13 26 14 15 14 15 2 13 2 13 2 12 2 12 3 16 3 16 28 29 30 28 29 30 0.0174 -121.5776 121.6326 -0.0164 179.9967 90.0803 -90.0023 57.9155 -64.2486 177.0097 -0.0007 179.9866 120.0502 -59.9625 -120.0736 59.9137 -54.8293 62.9669 -175.9479 179.3357 -62.8681 58.217 59.7268 177.5231 -61.3918 -62.9619 54.8174 175.9427 62.8861 -179.3346 -58.2093 -177.5105 -59.7312 61.394 -0.0169 179.9856 179.9959 -0.0016 -0.0019 -179.9834 179.9845 0.003 179.9875 -0.0771 0.0001 179.9355 0.0186 -179.9838 180.0 -0.0025 -0.0002 -179.107 -179.9815 0.9116 -0.0058 -179.9574 179.0863 -0.8653 179.9121 -0.0061 -0.0233 -179.9416 -179.9078 0.0089 0.0429 179.9596 149.966 -30.0075 -29.9852 150.0413 -90.9704 146.8134 28.8189 89.0038 -33.2123 -151.2068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8189 LenP2D= 27061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.61D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00204 0.00256 0.00327 0.00393 0.00778 0.01136 0.01494 0.01697 0.01846 0.02005 0.02052 0.02118 0.02125 0.02149 0.02162 0.02309 0.02436 0.03476 0.04189 0.04572 0.05517 0.05561 0.05630 0.05647 0.06481 0.06830 0.07064 0.08648 0.10267 0.10998 0.13647 0.14409 0.15439 0.15612 0.15709 0.15952 0.15960 0.15991 0.16002 0.16017 0.16023 0.16060 0.16121 0.16142 0.16175 0.16351 0.16780 0.17667 0.19487 0.21600 0.22951 0.23294 0.24163 0.24700 0.24920 0.26376 0.27021 0.29055 0.29530 0.30005 0.30303 0.31030 0.34001 0.34057 0.34077 0.34091 0.34174 0.34192 0.34309 0.34359 0.34379 0.34454 0.34504 0.34725 0.35032 0.35161 0.35495 0.35641 0.37327 0.38200 0.39459 0.41240 0.41997 0.44231 0.45417 0.45961 0.47035 0.48521 0.49246 0.58264 0.77882 0.86533 RFO step: Lambda=-5.66376656D-09. 1 2 0.00063119 0.00000031 0.00000260 0.00000260 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.87225 2.63188 2.62760 2.78416 2.40431 2.87684 2.92388 2.90536 2.57499 2.07132 2.70839 2.64742 2.76621 2.65410 2.08689 2.08585 2.08872 2.08393 2.08496 2.08796 2.07201 2.70000 2.06964 2.67964 2.06473 2.73020 2.81644 2.89711 2.09171 2.08631 2.08082 2.07939 2.09120 2.08111 2.07392 2.13328 1.93832 1.86114 1.81146 1.93394 1.95889 1.95424 2.12928 2.03104 2.12198 2.12155 2.05349 2.10439 2.06112 2.05596 2.16527 1.92206 1.92990 1.92511 1.90037 1.89829 1.88736 1.93050 1.92078 1.92278 1.89520 1.89854 1.89536 2.10648 2.10744 2.06905 2.15752 2.05437 2.07063 2.10988 2.10129 2.07141 2.03551 2.05963 2.17981 1.95781 2.22715 2.09813 2.13913 2.07074 2.07184 1.93144 1.96566 1.88523 1.88515 1.87965 1.91496 1.92209 1.93235 1.82299 1.91259 1.95006 1.92252 0.56667 -1.54199 2.67501 -0.38187 2.85215 2.59061 -0.53676 1.52027 -0.59767 -2.66663 -0.42027 2.76600 1.64489 -1.45202 -2.43925 0.74702 -1.00922 1.09181 -3.10459 -3.12067 -1.01965 1.06714 0.96088 3.06190 -1.13450 -1.11449 0.97965 3.06910 0.97994 3.07408 -1.11966 -3.11528 -1.02113 1.06831 0.07344 -3.09145 -3.11514 0.00315 -0.00353 -3.10291 3.04296 -0.05641 3.09204 -0.01176 0.04192 -3.06187 0.16383 -2.95496 -3.02284 0.14154 -0.00932 -3.11103 -3.10595 0.07553 0.08532 -2.92555 -3.09651 0.17580 -3.09017 0.03838 0.01426 -3.14037 3.02787 -0.09849 -0.25450 2.90233 2.69541 -0.38684 -0.30363 2.89731 -1.74768 2.42348 0.30593 1.33693 -0.77510 -2.89265 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00118 -0.00117 -0.00118 0.00092 0.00072 0.00010 0.00011 -0.00024 -0.00024 -0.00023 0.00078 0.00071 0.00068 0.00061 0.00069 0.00062 0.00050 0.00046 0.00050 0.00044 0.00041 0.00045 0.00050 0.00046 0.00050 0.00022 0.00024 0.00028 0.00034 0.00036 0.00040 0.00034 0.00036 0.00040 -0.00008 -0.00005 -0.00001 0.00002 -0.00016 -0.00025 0.00005 -0.00004 0.00023 0.00020 0.00003 0.00000 -0.00027 -0.00030 -0.00017 -0.00020 0.00002 0.00005 -0.00008 -0.00005 0.00002 0.00005 -0.00001 0.00003 0.00002 0.00002 0.00005 0.00004 -0.00005 -0.00004 -0.00009 -0.00008 0.00002 0.00005 0.00006 0.00009 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00007 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00116 -0.00119 -0.00118 0.00092 0.00081 0.00008 0.00007 0.00000 -0.00001 0.00000 0.00073 0.00065 0.00064 0.00056 0.00069 0.00061 0.00054 0.00049 0.00058 0.00048 0.00043 0.00052 0.00049 0.00044 0.00053 0.00041 0.00043 0.00047 0.00050 0.00053 0.00057 0.00056 0.00058 0.00062 -0.00003 -0.00008 0.00005 0.00000 -0.00017 -0.00018 -0.00006 -0.00007 0.00015 0.00016 0.00003 0.00005 -0.00029 -0.00023 -0.00028 -0.00022 0.00006 0.00004 0.00005 0.00003 -0.00002 0.00007 0.00001 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00011 -0.00011 0.00012 0.00010 0.00021 0.00019 -0.00022 -0.00020 -0.00019 -0.00020 -0.00019 -0.00017 2.87242 2.63187 2.62760 2.78415 2.40432 2.87683 2.92383 2.90535 2.57500 2.07132 2.70836 2.64745 2.76620 2.65412 2.08689 2.08584 2.08872 2.08394 2.08496 2.08797 2.07201 2.69999 2.06964 2.67963 2.06473 2.73021 2.81643 2.89711 2.09170 2.08631 2.08082 2.07939 2.09120 2.08112 2.07412 2.13327 1.93842 1.86099 1.81148 1.93399 1.95883 1.95428 2.12938 2.03099 2.12193 2.12164 2.05342 2.10439 2.06114 2.05597 2.16524 1.92200 1.92992 1.92515 1.90036 1.89827 1.88740 1.93045 1.92088 1.92278 1.89519 1.89851 1.89534 2.10653 2.10740 2.06903 2.15752 2.05436 2.07064 2.10987 2.10130 2.07141 2.03551 2.05963 2.17981 1.95781 2.22715 2.09814 2.13913 2.07074 2.07183 1.93144 1.96564 1.88525 1.88515 1.87967 1.91495 1.92206 1.93232 1.82299 1.91264 1.95007 1.92252 0.56551 -1.54318 2.67384 -0.38095 2.85297 2.59068 -0.53669 1.52028 -0.59769 -2.66663 -0.41953 2.76666 1.64554 -1.45146 -2.43856 0.74763 -1.00868 1.09230 -3.10401 -3.12020 -1.01921 1.06766 0.96137 3.06235 -1.13397 -1.11408 0.98008 3.06957 0.98044 3.07461 -1.11909 -3.11472 -1.02055 1.06893 0.07341 -3.09154 -3.11509 0.00315 -0.00371 -3.10309 3.04289 -0.05648 3.09218 -0.01160 0.04196 -3.06183 0.16355 -2.95520 -3.02312 0.14132 -0.00926 -3.11099 -3.10590 0.07556 0.08530 -2.92549 -3.09650 0.17589 -3.09016 0.03840 0.01426 -3.14036 3.02784 -0.09851 -0.25461 2.90222 2.69553 -0.38673 -0.30342 2.89750 -1.74790 2.42328 0.30574 1.33673 -0.77528 -2.89282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.002954 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644279e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 15 16 16 16 17 17 17 4 6 14 17 15 5 8 9 10 18 7 12 10 11 19 20 21 22 23 24 25 13 26 14 27 14 15 16 28 29 30 31 32 33 1.5199 1.3927 1.3905 1.4733 1.2723 1.5224 1.5472 1.5375 1.3626 1.0961 1.4332 1.401 1.4638 1.4045 1.1043 1.1038 1.1053 1.1028 1.1033 1.1049 1.0965 1.4288 1.0952 1.418 1.0926 1.4448 1.4904 1.5331 1.1069 1.104 1.1011 1.1004 1.1066 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 14 1 1 1 5 5 8 4 4 10 1 1 7 6 6 10 4 4 4 19 19 20 4 4 4 22 22 23 5 5 7 7 7 13 6 6 14 11 11 14 2 2 12 3 3 13 15 15 15 28 28 29 2 2 2 31 31 32 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 17 5 8 9 8 9 9 10 18 18 7 12 12 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 25 25 13 26 26 14 27 27 14 15 15 12 13 13 13 16 16 28 29 30 29 30 30 31 32 33 32 33 33 118.8269 122.2279 111.0577 106.6352 103.7893 110.8067 112.2362 111.9696 121.9987 116.3698 121.5805 121.556 117.6565 120.5728 118.0933 117.798 124.0606 110.1261 110.5749 110.3009 108.883 108.7641 108.1377 110.6098 110.0524 110.1673 108.5869 108.7781 108.5961 120.6922 120.7472 118.5476 123.6171 117.7065 118.6382 120.8871 120.3952 118.6832 116.6262 118.0081 124.894 112.1745 127.6064 120.2142 122.563 118.6445 118.7074 110.6635 112.6241 108.016 108.0113 107.6959 109.7189 110.1276 110.7153 104.4494 109.5835 111.7301 110.1525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 17 17 14 14 14 1 1 8 8 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 4 4 18 18 1 1 12 12 1 1 7 7 6 6 11 11 6 6 10 10 7 7 26 26 6 6 27 27 11 11 15 15 11 11 14 14 3 3 3 13 13 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 4 4 4 6 6 14 14 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 5 8 9 7 12 12 13 31 32 33 10 18 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 25 7 25 10 11 10 11 14 27 14 27 5 25 5 25 13 26 13 26 14 15 14 15 2 13 2 13 2 12 2 12 3 16 3 16 28 29 30 28 29 32.4676 -88.3495 153.2669 -21.8797 163.4164 148.4309 -30.7542 87.1052 -34.2441 -152.7867 -24.0794 158.4803 94.2455 -83.1948 -139.7589 42.8009 -57.8239 62.556 -177.88 -178.8014 -58.4215 61.1425 55.0543 175.4342 -65.0018 -63.8556 56.1299 175.8462 56.1465 176.132 -64.1516 -178.4922 -58.5067 61.2096 4.2076 -177.1273 -178.4846 0.1805 -0.2025 -177.7834 174.3486 -3.2323 177.1606 -0.674 2.4021 -175.4325 9.387 -169.307 -173.1962 8.1098 -0.534 -178.2487 -177.9579 4.3275 4.8882 -167.622 -177.4172 10.0727 -177.0537 2.1992 0.8172 -179.9298 173.4839 -5.6428 -14.5819 166.2914 154.4357 -22.1642 -17.3967 166.0034 -100.1346 138.8553 17.5284 76.6004 -44.4097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:16,8,9,17,10,5,11,12,15,7,13,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s4;s5s7;s7;s6;s11;s2s12s13;s3s13;s15;s2;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723077 0.000000 6.345959 2.681382 0.000000 1.444025 6.039573 7.361045 0.000000 2.505851 6.345056 7.121643 1.510674 0.000000 1.366240 3.656054 5.018402 2.424545 2.778077 0.000000 2.435254 4.160796 4.742220 2.846671 2.392654 1.396351 0.000000 2.383385 6.859280 8.209727 1.533289 2.481198 3.447617 3.934288 0.000000 2.383438 6.860427 8.371470 1.533131 2.481206 3.448076 3.934777 2.506304 0.000000 2.878083 5.613382 6.006117 2.503132 1.334577 2.465084 1.452661 3.534985 3.535152 0.000000 3.692238 3.667114 3.552020 4.246055 3.673372 2.415837 1.400052 5.279247 5.279734 2.479025 0.000000 2.346576 2.377003 4.254346 3.680826 4.175470 1.397417 2.421099 4.543730 4.544179 3.748126 2.787667 0.000000 4.154952 2.397870 2.358803 5.068008 4.816707 2.790878 2.424054 6.050621 6.051097 3.757143 1.395640 2.413139 0.000000 3.634018 1.362755 2.882421 4.842417 5.017342 2.419087 2.798171 5.744770 5.745266 4.250812 2.415689 1.394091 1.393190 0.000000 5.611489 2.841622 1.246020 6.492570 6.111619 4.247310 3.748796 7.459590 7.460385 4.937673 2.459169 3.753181 1.456559 2.478600 0.000000 6.517283 4.267051 2.383793 7.178712 6.525501 5.174009 4.353361 8.254327 8.052909 5.243468 2.976865 4.955122 2.583841 3.810882 1.523823 0.000000 5.436976 1.425925 3.304669 6.752821 7.096646 4.456753 4.974302 7.736012 7.314261 6.389568 4.470557 3.214289 3.236607 2.378101 3.450543 4.604491 0.000000 3.485308 7.419186 8.068429 2.238783 1.087312 3.865188 3.385754 2.830645 2.830359 2.088252 4.561927 5.262605 5.792470 6.082469 7.020907 7.294784 8.158293 0.000000 2.600328 6.976907 8.620915 2.179645 3.444899 3.838559 4.624453 1.096434 2.755429 4.456866 5.950230 4.698239 6.536121 6.005101 7.968858 8.890058 7.800539 3.846542 0.000000 2.665610 6.587876 7.755625 2.179511 2.758578 3.411376 3.792763 1.096627 3.469854 3.508939 5.005807 4.419322 5.738923 5.493246 7.083869 7.934166 7.623130 3.187211 1.754759 0.000000 3.359021 7.891400 9.110214 2.193667 2.738586 4.384386 4.661062 1.095586 2.786085 3.950006 6.005803 5.567815 6.915400 6.729964 8.297026 8.971725 8.752792 2.646114 1.776702 1.776701 0.000000 2.665590 6.589778 8.048295 2.179340 2.758694 3.412079 3.793612 3.469886 1.096679 3.509293 5.006657 4.419973 5.739702 5.494009 7.085230 7.568587 6.867217 3.186940 3.755506 4.324037 3.805052 0.000000 2.600325 6.977987 8.777672 2.179522 3.444913 3.838929 4.624846 2.755425 1.096467 4.456996 5.950636 4.698618 6.536522 6.005524 7.969568 8.700064 7.374967 3.846358 2.549641 3.755507 3.135649 1.754707 0.000000 3.359089 7.892458 9.262724 2.193596 2.738639 4.384790 4.661524 2.786142 1.095590 3.950199 6.006278 5.568219 6.915859 6.730427 8.297795 8.778440 8.365444 2.645843 3.135669 3.805020 2.618244 1.776840 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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 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 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 1.13225 0.85938 0.94041 0.90833 0.98282 1.17997 1.30183 0.12907 0.36596 0.45390 1.13216 0.85958 0.93180 0.89003 1.18149 1.20907 1.09784 0.29932 0.32610 0.31224 1.13251 0.85916 0.97500 0.86651 1.18639 1.18246 1.00863 0.30230 0.35568 0.32046 1.17442 0.81390 0.75003 0.46550 0.77025 0.84452 0.91698 -0.05541 0.04044 0.05861 1.17435 0.81402 0.75015 0.49678 0.95667 0.89421 0.77147 0.09887 0.04301 0.23382 1.17435 0.81375 0.77369 0.29758 0.81019 0.95435 0.80896 0.01194 0.01491 0.18019 1.17420 0.81389 0.74897 0.39014 0.93604 0.90788 0.82368 -0.15156 -0.31410 0.22177 1.17423 0.81424 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0.51876 0.26352 0.51958 0.26744 0.51634 0.24008 -4.4868 1.8215 -3.1429 5.7730 -101.8863 -90.4165 -102.5361 -1.0244 -11.1118 3.1507 -3.6067 7.8631 -4.2564 -1.0244 -11.1118 3.1507 -99.6660 4.8869 10.6608 21.5169 6.0400 -40.1305 3.4221 -4.0418 -4.3013 9.8274 -4770.5275 -1135.2170 -366.1009 -75.7871 -127.9683 -48.2406 18.1749 26.3485 -1.8755 -901.7697 -865.9755 -275.2270 17.4765 -6.8630 -0.5675 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:16,8,9,17,10,5,11,12,15,7,13,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s4;s5s7;s7;s6;s11;s2s12s13;s3s13;s15;s2;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714099 0.000000 6.487235 3.055703 0.000000 1.519930 6.088969 7.470070 0.000000 2.508097 6.426726 7.271479 1.522359 0.000000 1.392732 3.644402 5.126831 2.508234 2.842750 0.000000 2.466385 4.236872 4.848835 2.918174 2.456774 1.433219 0.000000 2.459806 6.510281 7.718871 1.547249 2.526847 3.243824 3.665214 0.000000 2.405807 7.090430 8.786220 1.537450 2.540232 3.676323 4.227978 2.556880 0.000000 2.853323 5.691195 6.141955 2.524438 1.362628 2.484507 1.463816 3.388410 3.722747 0.000000 3.719500 3.774466 3.644448 4.312116 3.756730 2.429857 1.404490 4.911313 5.625110 2.533429 0.000000 2.390339 2.330767 4.386923 3.766380 4.243537 1.400957 2.461574 4.309082 4.782151 3.776309 2.801870 0.000000 4.256628 2.544114 2.425132 5.197997 4.952875 2.864993 2.497195 5.699297 6.465548 3.855209 1.428779 2.481934 0.000000 3.701876 1.390466 3.023079 4.949796 5.122954 2.452144 2.858382 5.437062 6.072978 4.318792 2.445199 1.418005 1.444761 0.000000 5.728551 3.161934 1.272309 6.600562 6.231706 4.336604 3.814724 6.989067 7.915805 5.028063 2.502528 3.869394 1.490395 2.602345 0.000000 6.599902 4.637547 2.416448 7.240149 6.559472 5.238300 4.341422 7.691492 8.562480 5.232869 2.941856 5.079911 2.601285 3.953110 1.533087 0.000000 6.015156 1.473314 2.799491 7.372468 7.547688 4.879769 5.234411 7.890993 8.350034 6.666497 4.485206 3.663044 3.124383 2.507794 3.167142 4.487182 0.000000 3.478179 7.513082 8.246907 2.236358 1.096093 3.934556 3.465438 3.044209 2.766257 2.150006 4.675121 5.334335 5.949947 6.200451 7.165380 7.344209 8.606170 0.000000 2.677401 6.565412 8.091329 2.188471 3.484520 3.630411 4.381265 1.104333 2.770652 4.333634 5.592968 4.437601 6.175494 5.669159 7.488974 8.353449 8.005549 4.018017 0.000000 2.723922 6.017530 6.909561 2.193786 2.771826 3.025728 3.270887 1.103787 3.512838 3.211495 4.321349 3.991336 5.056509 4.919988 6.229810 6.927586 7.375464 3.434338 1.796355 0.000000 3.436577 7.570106 8.593818 2.191430 2.790001 4.225032 4.418535 1.105303 2.852709 3.819180 5.655556 5.369715 6.579699 6.450191 7.814600 8.378503 8.929644 2.906571 1.796254 1.788750 0.000000 2.671354 7.082047 8.837669 2.184825 2.772944 3.799389 4.280750 3.515377 1.102770 3.778458 5.619050 4.856241 6.455924 6.085083 7.911019 8.498422 8.225773 2.970854 3.784059 4.353988 3.857115 0.000000 2.595630 7.093098 9.071914 2.178142 3.490489 3.984705 4.831468 2.793270 1.103314 4.582750 6.194647 4.854429 6.847915 6.236674 8.319239 9.123907 8.408647 3.821896 2.550989 3.784139 3.209660 1.791378 0.000000 3.392631 8.102530 9.623806 2.180798 2.830089 4.589116 4.939097 2.817321 1.104902 4.163740 6.338545 5.777012 7.302785 7.028936 8.712276 9.249953 9.366772 2.634630 3.120247 3.840991 2.666534 1.794814 1.793213 0.000000 3.939188 6.339077 6.347025 3.526650 2.141650 3.465484 2.208850 4.313747 4.608023 1.096460 2.785668 4.651471 4.208289 4.957775 5.150649 5.026832 7.154796 2.497230 5.322395 4.076174 4.571535 4.572747 5.549133 4.901896 0.000000 4.604095 4.694297 3.915447 4.945822 4.091051 3.416464 2.145326 5.515598 6.259673 2.745544 1.095206 3.896984 2.177346 3.440723 2.684432 2.509743 5.208191 4.836515 6.319855 4.888868 6.108532 6.230585 6.948039 6.849390 2.553791 0.000000 2.616522 2.489124 5.082807 4.102265 4.883796 2.169199 3.453489 4.573331 4.874066 4.648293 3.893684 1.092609 3.463673 2.166052 4.754120 6.057825 3.861986 5.946616 4.439711 4.405488 5.671789 4.966703 4.703456 5.922404 5.595844 4.988781 0.000000 6.646181 5.267763 3.024148 7.085606 6.309477 5.340944 4.296241 7.388179 8.482494 4.995888 2.991603 5.390192 3.020145 4.424285 2.184761 1.106883 5.336928 7.017329 8.122758 6.555701 7.970255 8.519676 9.096147 9.068663 4.691738 2.327343 6.417441 0.000000 6.501532 4.950099 3.254555 7.098596 6.294706 5.195306 4.199557 7.749926 8.314359 4.945621 2.879032 5.173405 2.827122 4.169744 2.207132 1.104026 4.773309 7.015108 8.466444 7.104245 8.408387 8.123409 8.948675 8.989110 4.627898 2.324969 6.171474 1.788792 0.000000 7.627052 5.146789 2.506283 8.319094 7.660392 6.249334 5.422810 8.737260 9.640134 6.333475 4.019032 5.953707 3.487723 4.710026 2.146401 1.101123 4.719960 8.440973 9.366823 7.941501 9.434477 9.564889 10.174803 10.343307 6.101199 3.604620 6.866965 1.782868 1.803245 0.000000 6.679696 2.120660 2.112892 7.956101 8.053797 5.461038 5.657297 8.335666 9.056146 7.088042 4.728178 4.306951 3.303428 3.009050 2.881502 4.160263 1.100367 9.105813 8.488379 7.696255 9.343550 9.007722 9.148282 10.031961 7.496138 5.315207 4.607427 4.977463 4.658612 4.199465 0.000000 6.045927 2.132762 2.988353 7.348749 7.353189 4.877099 5.041935 8.047809 8.281576 6.392958 4.217782 3.843611 2.988641 2.689737 3.021203 4.092164 1.106615 8.364135 8.272346 7.583942 9.049119 8.032664 8.450319 9.283710 6.770451 4.832829 4.198316 5.052328 4.147971 4.342476 1.803244 0.000000 6.518941 2.047726 3.814163 7.957549 8.277926 5.530861 6.075244 8.486556 8.807080 7.501231 5.465290 4.220493 4.147829 3.309104 4.267034 5.571186 1.101274 9.344102 8.481440 8.048756 9.558604 8.654787 8.751187 9.863965 8.059236 6.243991 4.145006 6.435925 5.819334 5.748963 1.822338 1.810283 0.000000 0.9972224 0.2616026 0.2223428 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= 197 197 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8149 LenP2D= 26852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.369298494054 -767.456727822003 -0.087429327948 -767.372048256882 0.084679565120 -767.469568782722 -0.097520525839 -767.679648825847 -0.210080043126 -767.710067466028 -0.030418640180 -767.715868937728 -0.005801471700 -767.716713907477 -0.000844969749 -767.716891237462 -0.000177329985 -767.716900655488 -0.000009418026 -767.716904634970 -0.000003979482 -767.716973780170 -0.000069145200 -767.716974047867 -0.000000267697 -767.716973922894 0.000000124972 -767.716974137370 -0.000000214475 -767.716974143538 -0.000000006168 -767.716974144131 -0.000000000593 -767.716974144171 -0.000000000039 -767.716974144144 0.000000000027 -767.716974144 19 7.651605356365e+02 -4.193926789975e+03 1.459693089833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76524571e+00 7.16651937e-01 -1.23650276e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006321433 -0.011947641 0.000779063 0.010402786 -0.017814094 0.023737295 0.026389569 -0.012238019 0.015121028 -0.039162492 0.011980285 -0.001809131 -0.014604635 0.001243428 -0.000616302 0.013206470 -0.015470404 0.002373058 0.005270056 0.029180100 -0.001188982 -0.000293221 -0.003663623 0.009516934 0.000275833 -0.005040555 -0.009005497 0.012950035 -0.001792419 0.000937867 -0.009401332 -0.003627287 -0.001609826 -0.004226665 -0.009716425 0.000076304 0.007266527 0.022309815 -0.004410211 -0.016262605 -0.007035430 -0.000003385 0.011549893 0.013028951 -0.005318295 -0.004734985 -0.005083928 -0.007112981 0.007179383 -0.006855662 -0.010671396 -0.009081547 -0.001993283 -0.000186132 -0.001608187 -0.005742819 -0.002452135 0.002964317 0.003622983 0.003705506 -0.004176831 0.003538168 -0.001482776 0.003226904 0.003116522 -0.004041488 -0.001847516 -0.005330321 0.003157551 -0.004183426 0.003686248 0.000719885 0.002915425 0.007314187 -0.000357245 0.000878367 0.004480040 -0.000808436 -0.001092655 -0.003957569 0.000384940 -0.000478834 0.008509219 0.002635856 -0.005788295 0.005517057 -0.004404191 0.005711277 0.000467641 0.003189269 0.003087955 0.005810971 -0.006997524 -0.006105947 -0.004644946 -0.007691551 0.003452942 -0.001851189 0.003832926 0.039162492 0.009222873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.742890721381 -767.742923869650 -0.000033148270 -767.742923526494 0.000000343157 -767.742945631717 -0.000022105223 -767.742945214610 0.000000417107 -767.742945934723 -0.000000720112 -767.742946039653 -0.000000104930 -767.742946047405 -0.000000007753 -767.742946048256 -0.000000000850 -767.742946048326 -0.000000000070 -767.742946048352 -0.000000000026 -767.742946048 11 7.639815530044e+02 -4.154742032049e+03 1.440887932332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 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 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 -18.794990 -18.790702 -18.743576 -9.985659 -9.983048 -9.979850 -9.974932 -9.935324 -9.921431 -9.920867 -9.920455 -9.919229 -9.914467 -9.904188 -9.896378 -9.895521 -9.895177 -0.971802 -0.966406 -0.936962 -0.789564 -0.757276 -0.723300 -0.700783 -0.668466 -0.655235 -0.633358 -0.630567 -0.573700 -0.563335 -0.558362 -0.516686 -0.489787 -0.461852 -0.451496 -0.437736 -0.419668 -0.411024 -0.407391 -0.397723 -0.395707 -0.392433 -0.387143 -0.376451 -0.366023 -0.359688 -0.354701 -0.350469 -0.344730 -0.341503 -0.331056 -0.324282 -0.320204 -0.311326 -0.300631 -0.290574 -0.270852 -0.264748 -0.242424 -0.204776 -0.195281 -0.186056 -0.082276 -0.067437 -0.020503 0.017906 0.040827 0.051639 0.081632 0.091095 0.100712 0.105132 0.110386 0.117325 0.125364 0.126160 0.127319 0.134577 0.147028 0.152174 0.158217 0.166522 0.169214 0.173013 0.176388 0.181947 0.185298 0.189869 0.194386 0.203246 0.206384 0.215847 0.224184 0.229522 0.232706 0.239821 0.245921 0.252111 0.266743 0.273311 0.283051 0.286755 0.298151 0.312051 0.312976 0.316444 0.326247 0.330723 0.337883 0.346181 0.356749 0.360457 0.364272 0.374701 0.379994 0.386525 0.391004 0.400126 0.403793 0.408482 0.419176 0.422346 0.431024 0.435172 0.449012 0.456316 0.473095 0.493974 0.494787 0.507496 0.528578 0.538689 0.548146 0.556111 0.571691 0.588588 0.610317 0.629037 0.645210 0.655818 0.692588 0.698169 0.743758 0.769519 0.770529 0.802237 0.833253 0.845463 0.858861 0.868232 0.892544 0.901771 0.905355 0.920066 0.946446 0.952998 0.968735 0.999758 1.017375 1.026505 1.032392 1.061669 1.064780 1.067208 1.083276 1.094253 1.105385 1.109110 1.112088 1.126609 1.138269 1.150763 1.159345 1.160870 1.210068 1.230086 1.240525 1.277277 1.293969 1.361410 1.412421 1.427071 1.665948 1.757120 1.809163 22.284075 22.470095 22.507218 22.531195 22.534528 22.569509 22.612072 22.618941 22.625290 22.635669 22.686762 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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 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 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 1.13237 0.85930 0.94565 0.92317 0.96680 1.16938 1.28161 0.16541 0.37740 0.45778 1.13229 0.85943 0.94221 0.89470 1.04535 1.15085 1.24111 0.19946 0.35509 0.43721 1.13253 0.85917 0.97280 0.87552 1.15164 1.23375 0.98275 0.32375 0.38198 0.33539 1.17457 0.81387 0.75176 0.50310 0.76162 0.81654 0.90004 -0.01614 0.03718 0.03452 1.17439 0.81408 0.75004 0.51434 0.94106 0.87666 0.78156 0.08280 0.05379 0.23450 1.17444 0.81376 0.77308 0.34341 0.79701 0.94525 0.79132 0.00224 0.00383 0.18680 1.17425 0.81393 0.74687 0.41769 0.92404 0.89538 0.82313 -0.15544 -0.26626 0.21980 1.17426 0.81426 0.72806 0.68805 0.92733 0.93073 0.85106 0.22935 0.22492 0.11883 1.17424 0.81428 0.72747 0.70006 0.88022 0.92112 0.91462 0.15454 0.21041 0.21105 1.17438 0.81404 0.75257 0.52503 0.92335 0.91906 0.77485 0.04023 0.17945 0.24644 1.17436 0.81385 0.74685 0.63053 0.91983 0.93894 0.75372 0.10866 0.19094 0.25899 1.17427 0.81403 0.74317 0.57592 0.89617 0.94631 0.81288 0.13587 0.19976 0.25659 1.17428 0.81390 0.74061 0.47146 0.90089 0.88553 0.83958 -0.06729 -0.20018 0.24641 1.17450 0.81385 0.77416 0.35588 0.87290 0.85020 0.78463 -0.00946 -0.03114 0.18973 1.17464 0.81384 0.78802 0.35902 0.85367 0.88252 0.71745 0.08959 0.06349 0.14252 1.17421 0.81425 0.72631 0.71694 0.93922 0.87527 0.91811 0.26524 0.15981 0.20543 1.17437 0.81431 0.75070 0.69452 0.73345 0.97758 0.91746 0.08803 0.20231 0.17126 0.51352 0.25297 0.50843 0.25722 0.50927 0.25135 0.50828 0.27686 0.50869 0.25186 0.50858 0.25473 0.50879 0.28751 0.51489 0.24448 0.51719 0.23465 0.50665 0.21374 0.50465 0.25576 0.50798 0.25693 0.50577 0.23338 0.50457 0.20873 0.51231 0.27807 0.51412 0.25753 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278846 -0.257697 -0.249283 0.222946 -0.223239 0.168860 0.406607 -0.686863 -0.707999 -0.349391 -0.536681 -0.554960 0.194809 0.224753 0.115247 -0.794806 -0.523993 0.233508 0.234352 0.239377 0.214855 0.239449 0.236692 0.203702 0.240628 0.248163 0.279611 0.239599 0.235086 0.260848 0.286699 0.209622 0.228343 0.00000 -1.20823208e+00 1.00252915e+00 -7.22675298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0710 2.5482 -1.8369 4.3930 -93.3010 -94.1911 -103.1356 -1.3482 -9.9450 0.5030 3.5749 2.6848 -6.2597 -1.3482 -9.9450 0.5030 -56.6803 30.6481 51.1564 25.5659 7.3111 -17.4135 8.4384 4.2192 8.8404 11.0378 -4818.3133 -1191.4969 -367.9388 -43.5896 -149.8090 29.5473 -6.1110 -21.9961 -4.2544 -938.3404 -905.3851 -269.6841 11.1855 -17.8380 13.3138 0 -767.742946 9.392E-9 7.443E-6 2.6578405,1.9960668,-4.6539073,-1.0023542,-7.393829,0.3739621 C01 [X(C14H16O3)] -1.2082321 1.0025291 -0.7226753 @ 0.000024465 -0.000019862 0.000008011 0.000006858 -0.000004433 -0.000007043 0.000002009 -0.000011509 -0.000002335 -0.000034197 0.000023627 0.000003294 -0.000007810 0.000003370 0.000001704 -0.000004292 0.000014858 -0.000007999 -0.000003441 -0.000010569 0.000005762 0.000008107 0.000007524 -0.000006016 0.000009630 0.000007125 0.000009022 0.000005793 0.000005861 0.000001918 0.000015365 0.000001988 0.000003848 0.000004434 -0.000009746 -0.000002791 -0.000005863 -0.000000540 -0.000007771 -0.000010109 -0.000000454 -0.000000620 0.000001090 -0.000001300 0.000003012 0.000001336 -0.000001677 0.000007828 -0.000005369 0.000002441 0.000000706 0.000003476 0.000006068 0.000001385 -0.000000566 -0.000001243 -0.000002486 -0.000001820 -0.000000952 0.000000476 0.000000148 -0.000001066 0.000001114 0.000001153 0.000006870 -0.000000644 -0.000008566 0.000006233 -0.000004665 -0.000002062 0.000008094 -0.000001201 0.000002824 0.000002913 0.000002781 0.000002459 -0.000000599 0.000002853 -0.000002976 0.000001100 -0.000004998 0.000003418 -0.000006695 0.000001490 0.000002218 -0.000004910 0.000001489 0.000003938 -0.000005323 0.000001722 -0.000003269 -0.000007027 0.000001525 -0.000005621 -0.000003863 -0.000005196 -0.000002756 -0.000006307 -0.000006177 216.1479999999999 AuxInfo=1/0/N:16,8,9,17,10,5,11,12,15,7,13,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s4;s5s7;s7;s6;s11;s2s12s13;s3s13;s15;s2;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000114703 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,8,9,17,10,5,11,12,15,7,13,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s4;s5s7;s7;s6;s11;s2s12s13;s3s13;s15;s2;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4620.inp" -scrdir="/scratch/" chk=000114703-Freq.chk nprocshared=8 mem=21GB #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 000114703 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000063 0.000018 0.022487 0.007498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.1296024127 202 472 202 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 33 33 33 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 0 216.1479999999999 AuxInfo=1/0/N:16,8,9,17,10,5,11,12,15,7,13,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s4;s5s7;s7;s6;s11;s2s12s13;s3s13;s15;s2;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714099 0.000000 6.487236 3.055703 0.000000 1.519929 6.088968 7.470070 0.000000 2.508097 6.426726 7.271480 1.522359 0.000000 1.392732 3.644402 5.126831 2.508233 2.842751 0.000000 2.466385 4.236871 4.848835 2.918174 2.456775 1.433219 0.000000 2.459806 6.510280 7.718871 1.547250 2.526847 3.243824 3.665214 0.000000 2.405807 7.090429 8.786220 1.537450 2.540232 3.676323 4.227978 2.556881 0.000000 2.853323 5.691194 6.141955 2.524438 1.362628 2.484507 1.463817 3.388410 3.722747 0.000000 3.719500 3.774465 3.644449 4.312115 3.756730 2.429856 1.404489 4.911313 5.625109 2.533429 0.000000 2.390339 2.330767 4.386923 3.766379 4.243537 1.400957 2.461573 4.309082 4.782150 3.776308 2.801869 0.000000 4.256629 2.544113 2.425133 5.197997 4.952875 2.864993 2.497195 5.699298 6.465548 3.855209 1.428779 2.481935 0.000000 3.701877 1.390466 3.023079 4.949796 5.122955 2.452144 2.858381 5.437062 6.072978 4.318791 2.445198 1.418005 1.444761 0.000000 5.728552 3.161934 1.272309 6.600562 6.231706 4.336605 3.814723 6.989068 7.915805 5.028063 2.502528 3.869394 1.490395 2.602346 0.000000 6.599902 4.637546 2.416448 7.240148 6.559472 5.238299 4.341421 7.691492 8.562480 5.232868 2.941856 5.079910 2.601284 3.953110 1.533086 0.000000 6.015157 1.473314 2.799491 7.372468 7.547689 4.879770 5.234411 7.890993 8.350034 6.666497 4.485206 3.663044 3.124383 2.507794 3.167142 4.487181 0.000000 3.478179 7.513082 8.246907 2.236359 1.096093 3.934556 3.465439 3.044209 2.766257 2.150006 4.675121 5.334334 5.949948 6.200451 7.165381 7.344210 8.606170 0.000000 2.677401 6.565412 8.091330 2.188471 3.484520 3.630411 4.381266 1.104334 2.770653 4.333635 5.592968 4.437601 6.175494 5.669159 7.488975 8.353450 8.005550 4.018017 0.000000 2.723922 6.017530 6.909561 2.193786 2.771826 3.025727 3.270887 1.103786 3.512838 3.211495 4.321349 3.991335 5.056509 4.919988 6.229811 6.927586 7.375465 3.434338 1.796355 0.000000 3.436577 7.570106 8.593819 2.191431 2.790001 4.225032 4.418536 1.105303 2.852710 3.819180 5.655556 5.369715 6.579700 6.450192 7.814601 8.378503 8.929644 2.906572 1.796254 1.788749 0.000000 2.671354 7.082047 8.837670 2.184825 2.772944 3.799389 4.280751 3.515378 1.102770 3.778458 5.619049 4.856240 6.455924 6.085083 7.911019 8.498422 8.225773 2.970854 3.784060 4.353987 3.857116 0.000000 2.595629 7.093097 9.071914 2.178142 3.490490 3.984704 4.831468 2.793271 1.103315 4.582750 6.194646 4.854428 6.847915 6.236674 8.319239 9.123907 8.408647 3.821897 2.550989 3.784138 3.209661 1.791379 0.000000 3.392631 8.102530 9.623807 2.180798 2.830090 4.589116 4.939098 2.817322 1.104902 4.163740 6.338545 5.777012 7.302785 7.028936 8.712277 9.249953 9.366772 2.634630 3.120247 3.840991 2.666534 1.794815 1.793213 0.000000 3.939188 6.339076 6.347025 3.526650 2.141650 3.465485 2.208851 4.313747 4.608023 1.096461 2.785668 4.651471 4.208289 4.957775 5.150649 5.026832 7.154796 2.497231 5.322396 4.076174 4.571536 4.572747 5.549133 4.901897 0.000000 4.604095 4.694297 3.915448 4.945822 4.091051 3.416464 2.145326 5.515598 6.259673 2.745543 1.095207 3.896984 2.177346 3.440723 2.684433 2.509743 5.208191 4.836515 6.319855 4.888868 6.108532 6.230585 6.948039 6.849390 2.553791 0.000000 2.616522 2.489124 5.082807 4.102265 4.883797 2.169199 3.453488 4.573331 4.874066 4.648293 3.893683 1.092609 3.463673 2.166051 4.754120 6.057824 3.861986 5.946616 4.439711 4.405488 5.671789 4.966703 4.703456 5.922405 5.595844 4.988781 0.000000 6.646181 5.267763 3.024148 7.085606 6.309478 5.340945 4.296241 7.388179 8.482494 4.995888 2.991603 5.390192 3.020145 4.424284 2.184760 1.106883 5.336927 7.017330 8.122759 6.555701 7.970256 8.519676 9.096147 9.068664 4.691739 2.327344 6.417441 0.000000 6.501532 4.950099 3.254555 7.098596 6.294706 5.195306 4.199557 7.749926 8.314358 4.945621 2.879032 5.173405 2.827122 4.169744 2.207132 1.104026 4.773309 7.015108 8.466444 7.104245 8.408387 8.123409 8.948675 8.989111 4.627898 2.324969 6.171473 1.788792 0.000000 7.627053 5.146789 2.506284 8.319094 7.660392 6.249334 5.422810 8.737260 9.640133 6.333475 4.019033 5.953708 3.487723 4.710025 2.146401 1.101123 4.719960 8.440973 9.366823 7.941501 9.434478 9.564889 10.174803 10.343307 6.101199 3.604620 6.866965 1.782867 1.803245 0.000000 6.679697 2.120661 2.112891 7.956101 8.053797 5.461039 5.657296 8.335667 9.056146 7.088042 4.728178 4.306952 3.303429 3.009050 2.881503 4.160263 1.100367 9.105814 8.488379 7.696256 9.343551 9.007722 9.148282 10.031962 7.496138 5.315208 4.607427 4.977463 4.658612 4.199466 0.000000 6.045928 2.132762 2.988352 7.348749 7.353189 4.877099 5.041935 8.047809 8.281576 6.392958 4.217782 3.843612 2.988641 2.689738 3.021203 4.092164 1.106615 8.364136 8.272347 7.583942 9.049120 8.032664 8.450319 9.283710 6.770452 4.832829 4.198316 5.052328 4.147971 4.342476 1.803244 0.000000 6.518942 2.047726 3.814163 7.957549 8.277927 5.530862 6.075243 8.486556 8.807079 7.501231 5.465290 4.220494 4.147829 3.309105 4.267034 5.571186 1.101274 9.344102 8.481440 8.048756 9.558605 8.654787 8.751187 9.863965 8.059236 6.243992 4.145006 6.435925 5.819334 5.748963 1.822338 1.810283 0.000000 C14H16O3 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 0 216.1479999999999 AuxInfo=1/0/N:16,8,9,17,10,5,11,12,15,7,13,6,14,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s4;s5s7;s7;s6;s11;s2s12s13;s3s13;s15;s2;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9972226 0.2616026 0.2223428 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= 9045 NPrTT= 46158 LenC2= 8149 LenP2D= 26852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.417454558583 -767.526497181129 -0.109042622546 -767.592830559534 -0.066333378405 -765.067803849870 2.525026709664 -767.425704039727 -2.357900189857 -767.705747565012 -0.280043525285 -767.736285353815 -0.030537788803 -767.741866423603 -0.005581069788 -767.742793902891 -0.000927479288 -767.742866245370 -0.000072342479 -767.742869486997 -0.000003241627 -767.742915105973 -0.000045618975 -767.742914868258 0.000000237715 -767.742915353616 -0.000000485359 -767.742915422429 -0.000000068813 -767.742915449464 -0.000000027035 -767.742915450529 -0.000000001064 -767.742915450565 -0.000000000036 -767.742915450583 -0.000000000018 -767.742915450562 0.000000000021 -767.742915451 20 7.639817363761e+02 -4.154742341083e+03 1.440888086843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523560. IVT= 144192 IEndB= 144192 NGot= 2818572288 MDV= 2608231341 LenX= 2608231341 LenY= 2608190096 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 8.50D+02 1.84D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 2.77D+02 2.49D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 1.06D+00 7.09D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 3.11D-04 1.34D-03. 62 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 3.90D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 3.34D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.11D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.00D-15 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.512 -6.042 162.275 3.899 -4.537 97.126 556.888 -20.290 318.367 30.651 -17.830 157.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.900S 2017-08-22T07:55:45.000+02:00 -18.79499 -18.79070 -18.74357 -9.98566 -9.98304 -9.97985 -9.97493 -9.93532 -9.92142 -9.92086 -9.92045 -9.91923 -9.91446 -9.90418 -9.89638 -9.89552 -9.89518 -0.97180 -0.96641 -0.93696 -0.78956 -0.75727 -0.72330 -0.70078 -0.66846 -0.65524 -0.63336 -0.63057 -0.57370 -0.56333 -0.55836 -0.51669 -0.48978 -0.46185 -0.45149 -0.43774 -0.41967 -0.41102 -0.40739 -0.39772 -0.39571 -0.39243 -0.38714 -0.37645 -0.36602 -0.35969 -0.35470 -0.35047 -0.34473 -0.34150 -0.33105 -0.32428 -0.32020 -0.31133 -0.30063 -0.29057 -0.27085 -0.26475 -0.24242 -0.20478 -0.19528 -0.18606 -0.08228 -0.06744 -0.02050 0.01791 0.04083 0.05164 0.08164 0.09110 0.10071 0.10513 0.11039 0.11733 0.12537 0.12616 0.12732 0.13458 0.14703 0.15217 0.15822 0.16652 0.16921 0.17301 0.17639 0.18195 0.18530 0.18987 0.19439 0.20325 0.20639 0.21585 0.22419 0.22952 0.23271 0.23983 0.24592 0.25212 0.26675 0.27332 0.28305 0.28675 0.29815 0.31205 0.31298 0.31645 0.32625 0.33074 0.33788 0.34619 0.35675 0.36045 0.36427 0.37471 0.38000 0.38652 0.39100 0.40013 0.40380 0.40848 0.41918 0.42235 0.43104 0.43520 0.44902 0.45633 0.47310 0.49397 0.49479 0.50750 0.52858 0.53869 0.54815 0.55610 0.57169 0.58859 0.61032 0.62904 0.64521 0.65582 0.69259 0.69816 0.74376 0.76953 0.77053 0.80224 0.83325 0.84547 0.85886 0.86823 0.89255 0.90177 0.90536 0.92006 0.94645 0.95300 0.96874 0.99975 1.01737 1.02650 1.03240 1.06167 1.06478 1.06721 1.08328 1.09425 1.10539 1.10911 1.11209 1.12661 1.13827 1.15076 1.15934 1.16086 1.21007 1.23009 1.24052 1.27728 1.29397 1.36141 1.41242 1.42707 1.66594 1.75712 1.80916 22.28408 22.47010 22.50722 22.53120 22.53453 22.56951 22.61208 22.61894 22.62529 22.63567 22.68677 22.72955 22.73656 22.79310 41.54363 41.55887 41.57877 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278831 -0.257700 -0.249291 0.222985 -0.223257 0.168762 0.406693 -0.686893 -0.707998 -0.349398 -0.536610 -0.554924 0.194727 0.224729 0.115282 -0.794806 -0.523981 0.233512 0.234354 0.239379 0.214856 0.239450 0.236691 0.203696 0.240632 0.248148 0.279604 0.239602 0.235089 0.260846 0.286693 0.209615 0.228344 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 -0.278831 -0.257700 -0.249291 0.222985 0.010254 0.168762 0.406693 0.001696 -0.028161 -0.108767 -0.288462 -0.275319 0.194727 0.224729 0.115282 -0.059269 0.200671 0.00000 -1.23845183e+00 9.57539520e-01 -7.32322694e-01 2.79511719e+02 -6.04227805e+00 1.62274588e+02 3.89893157e+00 -4.53684481e+00 9.71261658e+01 -11.9621 -5.7019 -0.0007 -0.0006 -0.0006 7.0508 33.1773 53.0971 73.7890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7347 52.9561 73.7778 104.7995 127.4807 152.7272 168.6227 178.0671 192.6002 211.7598 232.0362 237.3148 255.7463 279.9815 286.2616 320.9647 330.1862 382.7495 383.9188 415.7126 426.4953 454.5629 506.3379 540.9050 547.9205 569.8280 582.4694 634.2109 686.4693 697.2693 706.7484 736.0062 762.3131 766.5743 834.6207 868.4880 880.0303 895.8732 917.5766 935.9951 943.4256 957.3646 963.5655 995.7714 1019.6146 1048.2592 1105.4203 1109.4807 1136.7904 1148.8160 1171.5924 1194.7328 1217.9420 1233.7930 1241.6876 1270.3965 1283.5213 1345.2204 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