Gaussian 09 GINC-KIMIK2102 CBGUSER 000110847 EM64L-G09RevD.01 9-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 188.13789999999995 0 1 AuxInfo=1/0/N:6,7,15,13,14,11,12,9,8,3,4,10,5,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3/rA:31OOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25409.inp" -scrdir="/scratch/" chk=000110847.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 000110847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 3 5 4 5 4 6 16 7 17 8 18 19 20 21 22 23 24 9 25 10 26 11 12 13 27 14 28 15 29 15 30 31 1.4316 1.4335 1.4326 1.4347 1.5155 1.5153 1.0972 1.5155 1.0972 1.4891 1.0958 1.0953 1.0955 1.0936 1.0936 1.0953 1.0955 1.3418 1.0861 1.4725 1.0879 1.386 1.3859 1.3949 1.0853 1.3949 1.0868 1.3949 1.0862 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 6 2 2 2 3 3 7 1 1 1 2 2 8 3 3 3 19 19 20 4 4 4 22 22 23 5 5 9 8 8 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 5 4 6 16 6 16 16 3 7 17 7 17 17 2 8 18 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 25 10 26 26 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 104.3755 104.7279 102.6848 110.1996 107.3583 114.3842 111.4975 110.2582 102.8051 110.1696 107.3713 114.3853 111.4858 110.1794 109.9147 109.6369 108.0374 109.9191 107.5087 111.777 110.2599 111.0428 111.48 106.5114 108.6187 108.7688 111.4794 110.2606 111.0511 108.6137 108.7664 106.5101 123.412 115.2103 121.3623 125.2545 119.0603 115.6821 119.3496 119.3601 121.2903 119.3455 123.1946 117.4451 119.3569 121.5163 119.1267 120.0089 120.0424 119.9481 120.0032 120.0082 119.9886 119.9953 120.0004 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 16 16 16 1 1 1 4 4 4 16 16 16 2 2 2 3 3 3 17 17 17 1 1 2 2 18 18 5 5 25 25 8 8 26 26 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 5 5 5 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 6 16 2 8 18 3 7 17 1 8 18 2 7 17 2 7 17 2 7 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 25 9 25 9 25 10 26 10 26 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 -32.7323 -154.9899 84.9072 14.7192 135.6502 -102.3135 -30.4164 -152.7298 87.2721 10.8368 -109.9242 128.1994 39.7681 159.1915 -74.9724 159.1494 -81.4271 44.4089 -74.8978 44.5257 170.3617 -60.0528 57.7612 179.2185 -175.1191 -57.3051 64.1522 58.284 176.098 -62.4447 179.2983 -59.9791 57.8388 64.0999 -175.1776 -57.3596 -62.416 58.3065 176.1245 119.7594 -58.827 -119.3122 62.1014 -0.0139 -178.6003 -179.5727 -0.243 -1.0705 178.2591 -19.9965 160.0082 160.6537 -19.3415 -179.9908 -1.4257 0.0044 178.5695 -179.9911 -0.0898 0.0137 179.915 -0.0231 179.6807 -178.6701 1.0337 -0.0132 179.9965 -179.9169 0.0928 0.0235 179.9334 -179.6806 0.2294 -0.0052 -179.9152 179.985 0.0751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6637 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.71D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00242 0.00311 0.00531 0.00598 0.01077 0.01775 0.01911 0.02074 0.02154 0.02157 0.02158 0.02161 0.02179 0.02191 0.02217 0.02251 0.02834 0.03999 0.04172 0.04724 0.04949 0.05694 0.05731 0.05762 0.05781 0.06344 0.07153 0.08261 0.08706 0.09757 0.13491 0.15454 0.15648 0.15976 0.15981 0.15995 0.15999 0.16000 0.16001 0.16002 0.16009 0.16013 0.16080 0.16208 0.16233 0.16632 0.19111 0.21686 0.21990 0.22001 0.22012 0.23102 0.24395 0.26263 0.27587 0.30530 0.30973 0.31156 0.33665 0.33955 0.34018 0.34111 0.34186 0.34209 0.34213 0.34340 0.34392 0.34558 0.34712 0.35096 0.35202 0.35265 0.35270 0.35308 0.35347 0.35602 0.36623 0.38248 0.39485 0.42346 0.43058 0.46447 0.46574 0.47886 0.48717 0.56965 RFO step: Lambda=-2.58110742D-08. 1 2 3 0.00270456 0.00000531 0.00000000 0.00000276 0.00000022 0.00000022 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 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 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 2.81170 2.77796 2.81746 2.83240 2.92400 2.88127 2.10298 2.88736 2.09841 2.82775 2.09865 2.08455 2.08648 2.08862 2.09002 2.08463 2.08670 2.57439 2.07203 2.78795 2.08137 2.69267 2.69010 2.66194 2.07031 2.66655 2.07372 2.67719 2.07100 2.67137 2.07060 2.07043 1.85016 1.88274 1.78508 1.89270 1.90446 2.02547 1.90478 1.94244 1.80072 1.89614 1.89653 2.01876 1.90701 1.93694 1.85098 1.91599 1.93424 1.93858 1.86096 1.95955 1.92937 1.92806 1.92768 1.88976 1.88882 1.89912 1.92929 1.92687 1.93047 1.88700 1.90130 1.88778 2.13908 2.00360 2.14019 2.22351 2.04961 2.01007 2.14775 2.07384 2.06160 2.10792 2.09173 2.08354 2.11477 2.07847 2.08995 2.10189 2.09003 2.09126 2.09489 2.09254 2.09576 2.08531 2.09826 2.09962 -0.65829 -2.80710 1.35755 0.44570 2.54132 -1.56734 -0.35507 -2.50635 1.66765 -0.04263 -2.12347 2.01970 0.61388 2.68156 -1.40136 2.67032 -1.54518 0.65508 -1.40173 0.66595 2.86622 -1.06654 1.02480 3.12672 -3.06258 -0.97124 1.13069 1.02846 3.11979 -1.06146 -3.11456 -1.02748 1.06132 1.15449 -3.04162 -0.95282 -1.03047 1.05660 -3.13778 2.23684 -0.93126 -2.00489 1.11021 0.07704 -3.09105 3.11678 -0.02404 0.00375 -3.13708 0.00393 -3.13751 -3.13841 0.00333 -3.14121 0.00056 0.00023 -3.14118 3.14086 -0.00006 -0.00059 -3.14151 0.00024 -3.14148 -3.14152 -0.00007 0.00048 -3.14119 3.14139 -0.00028 -0.00037 3.14129 3.14136 -0.00016 0.00001 3.14153 -3.14151 0.00002 -0.00003 0.00005 -0.00002 -0.00005 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 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00010 -0.00009 -0.00022 0.00027 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00008 0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00044 0.00010 -0.00006 0.00007 0.00014 -0.00014 -0.00003 0.00003 0.00013 0.00021 -0.00006 -0.00020 -0.00001 -0.00005 -0.00014 -0.00002 0.00000 0.00001 0.00028 -0.00012 0.00011 -0.00009 0.00002 0.00004 -0.00005 -0.00003 -0.00010 0.00018 -0.00002 -0.00007 -0.00003 0.00003 0.00003 -0.00010 0.00008 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0.00001 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00006 0.00006 0.00004 -0.00005 -0.00004 -0.00002 0.00001 0.00003 0.00001 -0.00008 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00011 0.00000 0.00004 0.00008 0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00001 0.00005 -0.00005 -0.00003 0.00002 0.00002 0.00000 -0.00006 0.00000 0.00006 0.00008 -0.00008 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00010 -0.00011 -0.00012 0.00041 0.00039 0.00042 0.00051 0.00051 0.00050 -0.00058 -0.00057 -0.00070 -0.00024 -0.00022 -0.00017 -0.00017 -0.00015 -0.00010 -0.00020 -0.00018 -0.00013 -0.00051 -0.00051 -0.00055 -0.00059 -0.00060 -0.00063 -0.00053 -0.00054 -0.00058 -0.00024 -0.00022 -0.00028 -0.00027 -0.00025 -0.00031 -0.00030 -0.00028 -0.00034 -0.00007 -0.00010 -0.00011 -0.00013 0.00001 -0.00002 0.00008 0.00029 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-0.00139 -0.00123 -0.00141 0.00338 0.00328 0.00314 0.00318 0.00324 0.00320 -0.00407 -0.00396 -0.00412 -0.00106 -0.00080 -0.00098 -0.00101 -0.00075 -0.00093 -0.00114 -0.00088 -0.00106 -0.00124 -0.00119 -0.00131 -0.00122 -0.00117 -0.00128 -0.00103 -0.00098 -0.00110 -0.00080 -0.00081 -0.00072 -0.00101 -0.00103 -0.00094 -0.00083 -0.00085 -0.00076 -0.00058 -0.00057 -0.00079 -0.00077 -0.00040 -0.00039 0.00023 0.00029 0.00021 0.00028 0.00064 0.00064 0.00058 0.00057 0.00003 0.00009 0.00004 0.00010 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 2.81146 2.77797 2.81741 2.83216 2.92428 2.88126 2.10302 2.88737 2.09839 2.82770 2.09873 2.08454 2.08648 2.08862 2.09007 2.08462 2.08670 2.57437 2.07203 2.78790 2.08138 2.69268 2.69013 2.66193 2.07032 2.66654 2.07373 2.67720 2.07100 2.67138 2.07060 2.07043 1.84963 1.88291 1.78508 1.89282 1.90455 2.02529 1.90473 1.94248 1.80088 1.89636 1.89640 2.01854 1.90701 1.93694 1.85081 1.91597 1.93413 1.93860 1.86128 1.95951 1.92949 1.92792 1.92768 1.88981 1.88881 1.89910 1.92924 1.92701 1.93041 1.88694 1.90130 1.88781 2.13904 2.00350 2.14033 2.22358 2.04958 2.01003 2.14780 2.07381 2.06158 2.10792 2.09171 2.08355 2.11479 2.07844 2.08995 2.10190 2.09002 2.09126 2.09488 2.09254 2.09577 2.08531 2.09826 2.09962 -0.65968 -2.80834 1.35614 0.44907 2.54461 -1.56420 -0.35189 -2.50311 1.67085 -0.04670 -2.12742 2.01558 0.61282 2.68076 -1.40234 2.66931 -1.54594 0.65415 -1.40287 0.66507 2.86516 -1.06778 1.02360 3.12542 -3.06379 -0.97241 1.12940 1.02743 3.11881 -1.06256 -3.11536 -1.02830 1.06060 1.15347 -3.04264 -0.95375 -1.03131 1.05576 -3.13854 2.23626 -0.93182 -2.00568 1.10943 0.07664 -3.09143 3.11701 -0.02375 0.00397 -3.13680 0.00458 -3.13688 -3.13783 0.00390 -3.14118 0.00064 0.00027 -3.14109 3.14082 -0.00007 -0.00064 -3.14153 0.00023 -3.14149 3.14159 -0.00013 0.00050 -3.14117 3.14139 -0.00028 -0.00038 3.14129 3.14134 -0.00017 0.00001 3.14153 -3.14150 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.009910 0.002704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.256878e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 3 5 4 5 4 6 16 7 17 8 18 19 20 21 22 23 24 9 25 10 26 11 12 13 27 14 28 15 29 15 30 31 1.4879 1.47 1.4909 1.4988 1.5473 1.5247 1.1129 1.5279 1.1104 1.4964 1.1106 1.1031 1.1041 1.1052 1.106 1.1031 1.1042 1.3623 1.0965 1.4753 1.1014 1.4249 1.4235 1.4086 1.0956 1.4111 1.0974 1.4167 1.0959 1.4136 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 1 4 4 6 2 2 2 3 3 7 1 1 1 2 2 8 3 3 3 19 19 20 4 4 4 22 22 23 5 5 9 8 8 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 5 4 6 16 6 16 16 3 7 17 7 17 17 2 8 18 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 25 10 26 26 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 106.0061 107.8732 102.2776 108.444 109.1175 116.0508 109.136 111.2933 103.1735 108.641 108.6634 115.6667 109.2636 110.9787 106.0531 109.778 110.8236 111.0727 106.6252 112.2741 110.5447 110.4696 110.448 108.2752 108.2215 108.8114 110.5404 110.4016 110.6076 108.117 108.9366 108.1616 122.5602 114.7977 122.6239 127.3977 117.4338 115.1684 123.0568 118.8224 118.1209 120.7748 119.8473 119.3779 121.1673 119.0875 119.7452 120.4294 119.75 119.8206 120.0283 119.8936 120.0781 119.4794 120.2212 120.2994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 16 16 16 1 1 1 4 4 4 16 16 16 2 2 2 3 3 3 17 17 17 1 1 2 2 18 18 5 5 25 25 8 8 26 26 9 9 12 12 9 9 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 5 5 5 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 6 16 2 8 18 3 7 17 1 8 18 2 7 17 2 7 17 2 7 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 25 9 25 9 25 10 26 10 26 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 -37.7173 -160.8352 77.782 25.5367 145.6072 -89.8019 -20.344 -143.6031 95.5493 -2.4423 -121.6657 115.7203 35.1725 153.6421 -80.2919 152.9979 -88.5325 37.5335 -80.3134 38.1562 164.2222 -61.1081 58.7165 179.1481 -175.4727 -55.6481 64.7836 58.9263 178.7509 -60.8174 -178.4514 -58.8705 60.809 66.1473 -174.2718 -54.5923 -59.0419 60.539 -179.7815 128.1612 -53.357 -114.8716 63.6101 4.4142 -177.104 178.5786 -1.3777 0.2151 -179.7412 0.2252 -179.7664 -179.8177 0.1907 -179.9782 0.0318 0.0134 -179.9766 179.958 -0.0032 -0.034 -179.9952 0.0139 -179.9938 180.0039 -0.0038 0.0273 -179.9769 179.9882 -0.016 -0.021 179.9829 179.9866 -0.0094 0.0006 179.9967 -179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,13,14,11,12,9,8,3,4,10,5,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3/rA:31OOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348256 0.000000 1.431641 2.304713 0.000000 2.302028 1.432625 1.515539 0.000000 1.433467 1.434720 2.263504 2.270666 0.000000 2.417433 3.674930 1.515332 2.547422 3.587400 0.000000 3.672882 2.417902 2.547553 1.515469 3.583286 3.301130 0.000000 2.388929 2.394084 3.451531 3.243576 1.489114 4.498275 4.633756 0.000000 3.452711 3.454628 4.644464 4.506281 2.493711 5.728764 5.824765 1.341842 0.000000 4.713198 4.721175 5.920586 5.695695 3.879588 6.853079 7.025112 2.499988 1.472538 0.000000 5.194626 5.019311 6.250651 5.815330 4.435746 7.027466 7.106676 2.955689 2.467827 1.386030 0.000000 5.725873 5.897734 7.022822 6.935659 4.941657 7.964952 8.262848 3.703016 2.467890 1.385949 2.416058 0.000000 6.529156 6.395096 7.598524 7.155967 5.825601 8.287432 8.426798 4.341181 3.746844 2.400359 1.394878 2.789629 0.000000 6.959195 7.105456 8.245352 8.092751 6.219475 9.095841 9.422343 4.880791 3.746975 2.400443 2.789838 1.394893 2.415881 0.000000 7.304316 7.317472 8.496785 8.188156 6.591000 9.238811 9.494734 5.137063 4.244330 2.771792 2.416161 2.415936 1.394940 1.394745 0.000000 2.047139 2.691938 1.097216 2.172440 2.690626 2.156734 2.721512 4.092431 5.137545 6.519741 7.011283 7.521133 8.385490 8.816183 9.197842 0.000000 2.689705 2.048141 2.172286 1.097205 2.720121 2.720470 2.155851 3.218763 4.540551 5.517711 5.388856 6.838274 6.651736 7.871899 7.791641 3.085415 0.000000 2.056333 2.050688 2.855641 3.055140 1.095847 4.259492 4.132666 2.151547 2.636552 4.109052 4.935687 4.941326 6.297994 6.302472 6.880816 2.879603 3.707307 0.000000 2.681356 4.422458 2.155294 3.484164 4.043836 1.095274 4.263888 4.949254 6.056533 7.179470 7.478758 8.168012 8.712501 9.310719 9.554354 2.485297 3.730155 4.550033 0.000000 2.675738 3.914562 2.165318 2.801649 3.782200 1.095537 3.733450 4.348884 5.605441 6.549397 6.540821 7.709541 7.716697 8.729219 8.732426 3.072923 2.530279 4.637415 1.755526 0.000000 3.374020 4.169033 2.169314 2.859248 4.385537 1.093630 3.091780 5.381137 6.648473 7.794146 7.907991 8.948318 9.170966 10.081675 10.181269 2.529089 3.066661 5.021677 1.777781 1.779668 0.000000 4.166909 3.374670 2.858967 2.169412 4.384688 3.091464 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85930 0.94552 0.91703 1.00809 1.22054 1.20858 0.19069 0.40360 0.36098 1.13236 0.85931 0.94627 0.91139 1.11178 1.13273 1.19197 0.29461 0.31536 0.34694 1.17437 0.81402 0.75078 0.50580 0.76847 0.87359 0.94626 -0.00256 0.06747 0.11287 1.17437 0.81403 0.75148 0.49777 0.82406 0.92173 0.84110 0.07258 0.06100 0.07454 1.17446 0.81384 0.76488 0.55542 0.87198 0.77508 0.88436 0.02540 0.10261 0.15421 1.17418 0.81429 0.72720 0.68211 0.92378 0.93793 0.87872 0.21364 0.23784 0.14614 1.17418 0.81430 0.72727 0.68274 0.89086 0.92514 0.92409 0.17258 0.21819 0.20784 1.17437 0.81396 0.76147 0.43785 0.91840 0.81622 0.88635 -0.02250 0.19688 0.14637 1.17439 0.81394 0.75875 0.51904 0.92785 0.81195 0.88127 0.03868 0.24420 0.17936 1.17432 0.81390 0.76246 0.36172 0.92270 0.87472 0.83708 -0.13500 -0.11895 0.01381 1.17432 0.81399 0.75262 0.53394 0.93897 0.87703 0.82765 0.14069 0.15394 0.17808 1.17433 0.81402 0.75284 0.53161 0.92694 0.87589 0.83872 0.06247 0.20702 0.22844 1.17438 0.81408 0.75544 0.51365 0.92318 0.87249 0.82878 -0.02519 0.18298 0.21526 1.17438 0.81411 0.75575 0.51232 0.93621 0.86520 0.82387 0.09383 0.12069 0.14500 1.17438 0.81413 0.75653 0.50785 0.93993 0.85979 0.82604 0.13420 0.07831 0.15342 0.52229 0.26585 0.52276 0.26260 0.52547 0.25449 0.51172 0.24956 0.51157 0.26316 0.51322 0.26880 0.51319 0.26828 0.51182 0.24938 0.51155 0.26198 0.52089 0.23402 0.52073 0.25320 0.52146 0.24107 0.52007 0.23816 0.52113 0.24824 0.52093 0.24744 0.52046 0.24607 -1.1857 -0.4399 -0.7054 1.4481 -70.6924 -89.8015 -89.3251 2.0323 2.2211 8.6317 12.5806 -6.5285 -6.0521 2.0323 2.2211 8.6317 17.3402 -2.0376 5.4805 15.9759 3.7081 -12.5750 9.2929 5.2161 1.6712 11.0176 -5368.4604 -546.3278 -460.8368 17.1230 -30.7160 -7.2282 3.8785 -12.3907 6.6251 -1063.4660 -1080.8373 -155.1177 65.9282 -8.8438 -19.5851 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 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,13,14,11,12,9,8,3,4,10,5,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3/rA:31OOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371938 0.000000 1.487885 2.380878 0.000000 2.363709 1.490934 1.547316 0.000000 1.470033 1.498841 2.362418 2.416836 0.000000 2.444170 3.750204 1.524700 2.605967 3.686909 0.000000 3.738523 2.452290 2.603220 1.527924 3.661421 3.458799 0.000000 2.426690 2.469516 3.612197 3.502245 1.496381 4.687387 4.835738 0.000000 3.554021 3.505658 4.802300 4.731515 2.507837 5.937485 5.946320 1.362306 0.000000 4.835914 4.791987 6.133214 5.991536 3.912262 7.145539 7.233034 2.544362 1.475321 0.000000 5.295297 5.306051 6.558785 6.324576 4.577021 7.367416 7.637547 3.081987 2.549561 1.424898 0.000000 5.983557 5.893700 7.287677 7.189582 4.992403 8.372626 8.343220 3.789515 2.495598 1.423539 2.443133 0.000000 6.679328 6.679841 7.954494 7.700352 5.981082 8.709913 8.995008 4.487821 3.832964 2.463452 1.408639 2.816973 0.000000 7.241255 7.159496 8.569335 8.429132 6.308844 9.579053 9.605049 5.004885 3.802425 2.469168 2.825857 1.411079 2.444690 0.000000 7.545752 7.503210 8.867420 8.658087 6.731748 9.734395 9.901258 5.292076 4.329826 2.855240 2.452102 2.446619 1.416708 1.413630 0.000000 2.129978 2.787518 1.112850 2.182100 2.751475 2.189859 2.711078 4.185003 5.199747 6.621348 7.236272 7.639569 8.641547 8.985747 9.435560 0.000000 2.769787 2.124979 2.181960 1.110430 2.958197 2.714978 2.186889 3.654898 4.971723 6.055677 6.133680 7.360123 7.452523 8.494420 8.540405 3.084924 0.000000 2.134256 2.105314 2.879019 3.102950 1.110556 4.292797 4.055252 2.175378 2.654553 4.129142 5.073285 4.948719 6.433131 6.339411 6.980964 2.837678 3.867844 0.000000 2.706822 4.496317 2.173018 3.546452 4.111271 1.103094 4.408048 5.074179 6.212792 7.406190 7.684416 8.563121 9.001522 9.766188 9.967500 2.529834 3.745560 4.566311 0.000000 2.686580 3.944130 2.172839 2.844215 3.890280 1.104118 3.886001 4.582864 5.890766 6.943845 6.953790 8.255501 8.236693 9.365560 9.362911 3.106231 2.513163 4.706481 1.788783 0.000000 3.414619 4.270916 2.173416 2.913451 4.501480 1.105248 3.277554 5.602171 6.867464 8.109561 8.333084 9.336620 9.681989 10.561833 10.722374 2.541542 3.033129 5.040982 1.789093 1.796565 0.000000 4.267530 3.423132 2.921948 2.177985 4.500957 3.288230 1.105993 5.671734 6.861940 8.134575 8.448290 9.299069 9.801630 10.547364 10.778825 3.051300 2.528900 4.949824 4.254956 3.715569 2.774589 0.000000 4.478238 2.694817 3.543133 2.174073 4.126606 4.415286 1.103136 5.094692 6.134327 7.315610 7.658250 8.405231 8.956576 9.606600 9.858730 3.735594 2.534914 4.551942 5.414822 4.671110 4.251166 1.788549 0.000000 3.937014 2.714195 2.834494 2.177510 3.757949 3.871414 1.104235 5.089292 6.052988 7.425611 8.017905 8.410015 9.392980 9.733373 10.179703 2.496822 3.105120 3.840782 4.644592 4.523729 3.694135 1.798671 1.787629 0.000000 2.698394 2.816946 3.783512 3.549434 2.194928 4.595474 4.966072 1.096472 2.160725 2.860290 2.857012 4.257237 4.226750 5.279691 5.273010 4.584998 3.359182 3.121095 5.065991 4.236655 5.509705 5.685162 5.164221 5.438008 0.000000 3.822354 3.718305 4.988536 5.017693 2.690211 6.248624 6.081042 2.109879 1.101414 2.184444 3.493505 2.641904 4.647871 4.051643 4.877925 5.150867 5.472477 2.360748 6.451488 6.386347 7.135690 7.045839 6.313837 5.986082 3.109640 0.000000 4.795647 4.859614 5.972174 5.691325 4.248784 6.647145 7.045427 2.800627 2.789619 2.187338 1.095563 3.441039 2.167641 3.921357 3.439603 6.769882 5.351359 4.956800 7.029211 6.123987 7.587358 7.770503 7.074990 7.547487 2.207084 3.868241 0.000000 6.056175 5.932149 7.311608 7.282534 5.000208 8.495127 8.337644 4.051049 2.689037 2.179342 3.437847 1.097366 3.914338 2.175289 3.439358 7.504479 7.612244 4.712967 8.639357 8.519655 9.430072 9.329763 8.439634 8.259565 4.746312 2.362813 4.349981 0.000000 7.232232 7.261650 8.454995 8.155625 6.653004 9.075165 9.463786 5.163558 4.718319 3.453171 2.171957 3.912896 1.095924 3.438043 2.179974 9.234765 7.767388 7.226865 9.395603 8.483978 10.027304 10.200919 9.391605 9.964589 4.694353 5.618758 2.489906 5.010262 0.000000 8.133075 8.029162 9.458830 9.345409 7.166915 10.513568 10.471239 5.945260 4.670578 3.457941 3.921563 2.175522 3.440078 1.095714 2.179800 9.796898 9.476381 7.073614 10.663308 10.355202 11.494287 11.442926 10.467534 10.524836 6.308313 4.723304 5.017071 2.501625 4.346697 0.000000 8.610043 8.567957 9.934092 9.709093 7.820236 10.762765 10.949542 6.371131 5.425402 3.950863 3.444185 3.441095 2.184035 2.182098 1.095626 10.520977 9.547958 8.076012 10.988121 10.349209 11.754055 11.818785 10.875083 11.249539 6.296922 5.952180 4.341723 4.345948 2.513171 2.515544 0.000000 1.7720523 0.2024586 0.1988140 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 38038 LenC2= 6553 LenP2D= 21536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.248987171108 -654.348290232397 -0.099303061288 -654.511026495794 -0.162736263397 -654.514487517709 -0.003461021915 -654.518200331284 -0.003712813574 -654.518333798633 -0.000133467350 -654.518343919523 -0.000010120889 -654.518347779573 -0.000003860050 -654.518364412261 -0.000016632688 -654.518364509618 -0.000000097357 -654.518364546865 -0.000000037247 -654.518364631601 -0.000000084737 -654.518364633728 -0.000000002127 -654.518364634017 -0.000000000289 -654.518364634039 -0.000000000022 -654.518364634 15 6.523501207253e+02 -3.395908068732e+03 1.153761155037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66509426e-01 -1.73070806e-01 -2.77511376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012122593 0.013830960 -0.017893311 0.000213527 -0.012896227 0.022360535 -0.025565131 0.002746262 -0.017075894 -0.025734522 -0.017269029 -0.005778479 0.040668414 0.014704205 0.018791186 0.002155719 0.005461828 -0.003838928 0.001162520 -0.004637611 0.005290711 -0.007174513 0.001563542 -0.003436215 0.012112061 0.003024057 0.003981330 -0.039743293 0.006441026 0.011838480 0.010534174 -0.018896607 -0.016627484 0.016231293 0.009518904 0.007417011 -0.000820201 -0.008358109 -0.007319953 0.009133258 0.007685983 0.004085481 0.014087959 -0.002073972 -0.004395810 -0.009584173 -0.002016913 0.008484864 -0.001057943 -0.000800293 -0.012503549 0.003491943 0.002500950 0.009978546 -0.002204712 0.005634892 -0.000349234 0.003677064 -0.004202808 -0.003444770 -0.006307649 -0.002228054 0.000596112 -0.004300426 -0.000660041 -0.005240946 0.000871993 -0.006032683 -0.000181465 -0.002108781 0.004615377 0.004166591 -0.001230690 -0.003859719 -0.006297178 -0.001895910 0.006122832 0.006259045 -0.007731919 -0.000908737 0.001249360 -0.003795649 0.004126426 0.003974308 0.001160602 -0.005236227 -0.004037584 0.005333819 0.003567660 0.001898543 0.006298572 -0.001467873 -0.001951304 0.040668414 0.010538751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.536562326065 -654.536616586714 -0.000054260649 -654.536615325012 0.000001261702 -654.536617305054 -0.000001980042 -654.536617340981 -0.000000035927 -654.536617354811 -0.000000013830 -654.536617357067 -0.000000002255 -654.536617357166 -0.000000000100 -654.536617357200 -0.000000000034 -654.536617357 9 6.512014937716e+02 -3.350297425701e+03 1.131774104366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13246 0.85924 0.94987 0.93587 0.96313 1.27072 1.15862 0.20158 0.44907 0.35914 1.13248 0.85924 0.95120 0.92781 1.03586 1.12819 1.22031 0.27948 0.34629 0.40314 1.17448 0.81403 0.74907 0.53514 0.73129 0.87870 0.92896 0.00890 0.08759 0.09209 1.17449 0.81406 0.75062 0.51509 0.75668 0.90877 0.87032 0.04771 0.07790 0.09024 1.17461 0.81387 0.76551 0.58218 0.85648 0.77477 0.84158 0.02683 0.11382 0.13623 1.17421 0.81431 0.72614 0.69350 0.91163 0.93583 0.87616 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0.25482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 -0.279711 -0.284002 -0.000257 -0.005878 -0.085884 -0.722737 -0.709281 -0.139754 -0.325070 0.486669 -0.380034 -0.394273 -0.234568 -0.235177 -0.240692 0.197553 0.203510 0.204811 0.238563 0.226198 0.212025 0.210077 0.240414 0.222121 0.243068 0.216488 0.225994 0.227953 0.225601 0.226845 0.229432 0.00000 -4.64091725e-01 -3.37486885e-02 -1.08583951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1796 -0.0858 -0.2760 1.2145 -67.2043 -92.1634 -87.3816 0.5173 2.0025 9.0086 15.0455 -9.9137 -5.1319 0.5173 2.0025 9.0086 8.2152 4.4732 14.8001 1.5324 -3.2704 -1.5031 15.6924 3.6792 6.6034 12.0666 -5738.5748 -443.1002 -549.3529 -30.1764 -12.8471 -13.1710 11.9379 -43.9634 33.9865 -1171.2433 -1146.5791 -152.5362 77.6852 -20.3365 -16.9288 0 -654.5366174 8.322E-9 1.72E-5 11.1859767,-7.3705671,-3.8154096,0.3845874,1.4888128,6.6976934 C01 [X(C13H16O2)] -0.4640917 -0.0337487 -0.108584 @ -0.000043115 -0.000009336 -0.000054590 -0.000004209 0.000056209 -0.000031191 0.000030661 0.000042472 0.000007760 0.000009070 -0.000024661 0.000021643 -0.000000596 -0.000077753 0.000071251 -0.000006287 0.000005853 0.000001424 0.000016790 0.000004019 0.000003043 0.000000094 0.000017310 -0.000000450 0.000021600 -0.000006567 -0.000013104 -0.000029772 0.000003850 0.000002243 0.000011674 -0.000001288 -0.000004062 0.000014532 -0.000001714 -0.000001110 -0.000009357 0.000000300 -0.000002339 -0.000002513 0.000001356 0.000000749 0.000003968 -0.000000925 -0.000002407 0.000003230 0.000000514 0.000007125 -0.000002026 -0.000001160 -0.000005278 0.000002623 0.000001772 0.000000588 -0.000009400 -0.000000552 0.000002354 0.000007907 0.000001378 0.000004421 0.000000949 -0.000005391 0.000002005 -0.000002495 0.000003096 -0.000000455 -0.000006370 -0.000002386 0.000000263 0.000006157 0.000001162 0.000000912 -0.000008712 -0.000004410 0.000001545 -0.000001632 0.000001692 0.000001705 -0.000001460 -0.000000350 -0.000002359 -0.000001069 0.000000062 -0.000001446 -0.000000148 -0.000001628 -0.000002481 0.000000542 -0.000001394 -0.000003096 -0.000000636 -0.000001530 -0.000004664 188.13789999999995 AuxInfo=1/0/N:6,7,15,13,14,11,12,9,8,3,4,10,5,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3/rA:31OOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000110847 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:6,7,15,13,14,11,12,9,8,3,4,10,5,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3/rA:31OOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32420.inp" -scrdir="/scratch/" chk=000110847-Freq.chk nprocshared=12 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 000110847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000054 0.070438 0.030948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.7851938796 182 424 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,13,14,11,12,9,8,3,4,10,5,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3/rA:31OOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371938 0.000000 1.487885 2.380879 0.000000 2.363708 1.490933 1.547316 0.000000 1.470033 1.498841 2.362418 2.416837 0.000000 2.444170 3.750204 1.524700 2.605967 3.686910 0.000000 3.738523 2.452289 2.603221 1.527924 3.661422 3.458799 0.000000 2.426691 2.469517 3.612198 3.502245 1.496381 4.687387 4.835738 0.000000 3.554022 3.505659 4.802300 4.731515 2.507837 5.937486 5.946321 1.362306 0.000000 4.835914 4.791987 6.133214 5.991535 3.912261 7.145539 7.233034 2.544362 1.475321 0.000000 5.295297 5.306051 6.558785 6.324575 4.577020 7.367416 7.637547 3.081986 2.549560 1.424898 0.000000 5.983558 5.893701 7.287677 7.189582 4.992402 8.372626 8.343220 3.789515 2.495598 1.423539 2.443133 0.000000 6.679329 6.679842 7.954494 7.700351 5.981081 8.709913 8.995008 4.487820 3.832964 2.463452 1.408640 2.816973 0.000000 7.241256 7.159497 8.569335 8.429132 6.308843 9.579053 9.605049 5.004885 3.802425 2.469168 2.825857 1.411079 2.444690 0.000000 7.545752 7.503211 8.867420 8.658086 6.731747 9.734394 9.901258 5.292075 4.329825 2.855240 2.452102 2.446618 1.416708 1.413630 0.000000 2.129977 2.787517 1.112850 2.182100 2.751475 2.189859 2.711079 4.185003 5.199747 6.621347 7.236271 7.639569 8.641547 8.985747 9.435559 0.000000 2.769787 2.124979 2.181961 1.110431 2.958197 2.714978 2.186890 3.654898 4.971723 6.055676 6.133679 7.360123 7.452522 8.494420 8.540405 3.084925 0.000000 2.134255 2.105314 2.879018 3.102950 1.110555 4.292797 4.055252 2.175378 2.654553 4.129142 5.073285 4.948720 6.433131 6.339412 6.980964 2.837677 3.867844 0.000000 2.706822 4.496317 2.173018 3.546452 4.111272 1.103095 4.408049 5.074180 6.212792 7.406190 7.684416 8.563121 9.001522 9.766188 9.967500 2.529835 3.745560 4.566311 0.000000 2.686580 3.944130 2.172839 2.844215 3.890280 1.104117 3.886001 4.582865 5.890767 6.943845 6.953790 8.255502 8.236693 9.365561 9.362911 3.106231 2.513163 4.706481 1.788783 0.000000 3.414618 4.270915 2.173415 2.913451 4.501480 1.105248 3.277554 5.602171 6.867464 8.109561 8.333084 9.336620 9.681989 10.561833 10.722374 2.541542 3.033130 5.040981 1.789093 1.796565 0.000000 4.267529 3.423132 2.921948 2.177985 4.500957 3.288230 1.105993 5.671734 6.861941 8.134574 8.448290 9.299069 9.801630 10.547364 10.778825 3.051301 2.528900 4.949824 4.254956 3.715569 2.774589 0.000000 4.478238 2.694816 3.543134 2.174073 4.126606 4.415286 1.103136 5.094692 6.134328 7.315609 7.658249 8.405231 8.956575 9.606601 9.858729 3.735595 2.534914 4.551942 5.414822 4.671110 4.251166 1.788549 0.000000 3.937014 2.714195 2.834494 2.177511 3.757950 3.871414 1.104235 5.089293 6.052989 7.425611 8.017905 8.410015 9.392980 9.733373 10.179704 2.496823 3.105121 3.840782 4.644593 4.523729 3.694135 1.798670 1.787629 0.000000 2.698394 2.816947 3.783512 3.549434 2.194928 4.595474 4.966072 1.096472 2.160726 2.860290 2.857013 4.257238 4.226750 5.279691 5.273010 4.584998 3.359182 3.121095 5.065991 4.236655 5.509705 5.685162 5.164221 5.438008 0.000000 3.822354 3.718306 4.988536 5.017693 2.690211 6.248625 6.081042 2.109879 1.101414 2.184444 3.493505 2.641904 4.647872 4.051643 4.877925 5.150866 5.472477 2.360748 6.451488 6.386347 7.135690 7.045839 6.313838 5.986083 3.109641 0.000000 4.795647 4.859615 5.972174 5.691325 4.248784 6.647146 7.045428 2.800628 2.789620 2.187338 1.095564 3.441039 2.167640 3.921357 3.439603 6.769882 5.351359 4.956800 7.029211 6.123988 7.587358 7.770504 7.074990 7.547488 2.207084 3.868241 0.000000 6.056176 5.932150 7.311609 7.282535 5.000208 8.495127 8.337644 4.051049 2.689037 2.179342 3.437846 1.097366 3.914339 2.175289 3.439357 7.504479 7.612245 4.712968 8.639358 8.519656 9.430072 9.329764 8.439634 8.259566 4.746313 2.362813 4.349981 0.000000 7.232232 7.261650 8.454995 8.155625 6.653003 9.075165 9.463785 5.163557 4.718318 3.453170 2.171957 3.912896 1.095924 3.438043 2.179974 9.234764 7.767387 7.226864 9.395602 8.483978 10.027304 10.200918 9.391605 9.964589 4.694353 5.618758 2.489905 5.010261 0.000000 8.133075 8.029162 9.458830 9.345408 7.166915 10.513567 10.471239 5.945259 4.670577 3.457941 3.921562 2.175521 3.440077 1.095713 2.179800 9.796897 9.476380 7.073614 10.663308 10.355202 11.494286 11.442925 10.467533 10.524835 6.308313 4.723304 5.017070 2.501624 4.346696 0.000000 8.610043 8.567958 9.934092 9.709093 7.820235 10.762764 10.949541 6.371130 5.425402 3.950862 3.444185 3.441095 2.184035 2.182097 1.095625 10.520976 9.547958 8.076012 10.988121 10.349209 11.754054 11.818784 10.875083 11.249539 6.296921 5.952179 4.341722 4.345948 2.513170 2.515544 0.000000 C13H16O2 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 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,13,14,11,12,9,8,3,4,10,5,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3/rA:31OOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s4;s5;s8;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7720521 0.2024586 0.1988140 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= 7503 NPrTT= 38038 LenC2= 6553 LenP2D= 21536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.287411939718 -654.372765159794 -0.085353220077 -654.523515268915 -0.150750109121 -654.530907227384 -0.007391958469 -654.536288984081 -0.005381756696 -654.536527500858 -0.000238516777 -654.536542910265 -0.000015409407 -654.536547245941 -0.000004335675 -654.536573983177 -0.000026737236 -654.536574003093 -0.000000019916 -654.536574154923 -0.000000151830 -654.536574225016 -0.000000070093 -654.536574229405 -0.000000004389 -654.536574229663 -0.000000000259 -654.536574229681 -0.000000000017 -654.536574229672 0.000000000009 -654.536574230 16 6.512016644328e+02 -3.350297763212e+03 1.131774330670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141855247. IVT= 121564 IEndB= 121564 NGot= 2818572288 MDV= 2679781194 LenX= 2679781194 LenY= 2679747629 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742853. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 5.27D+02 1.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.24D+02 1.91D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 4.09D-01 7.72D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 8.40D-05 8.61D-04. 53 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.40D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 2.18D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 9.49D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.334 3.227 111.859 2.532 21.409 109.883 414.787 12.662 198.520 9.648 60.245 198.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1170.400S Wed Aug 9 19:16:47 2017 -18.76867 -18.76075 -9.99234 -9.95582 -9.95295 -9.91905 -9.91198 -9.90853 -9.90826 -9.90798 -9.90731 -9.90678 -9.90292 -9.89486 -9.89266 -0.97610 -0.88859 -0.78082 -0.74210 -0.71452 -0.67660 -0.66881 -0.66242 -0.60572 -0.56736 -0.55055 -0.53642 -0.52917 -0.50071 -0.46789 -0.45741 -0.43664 -0.42305 -0.41148 -0.39635 -0.38878 -0.37628 -0.37443 -0.37329 -0.36542 -0.34681 -0.33946 -0.33735 -0.33332 -0.32785 -0.32172 -0.30553 -0.29772 -0.28518 -0.27035 -0.26757 -0.22804 -0.22013 -0.20897 -0.19751 -0.07181 -0.03843 0.00826 0.05862 0.07682 0.08330 0.09340 0.09916 0.10489 0.10792 0.11247 0.11744 0.12073 0.13122 0.13518 0.13988 0.14380 0.14535 0.15326 0.16614 0.17783 0.17997 0.19128 0.19668 0.20370 0.21604 0.21908 0.22408 0.23122 0.23706 0.24967 0.26386 0.26767 0.26965 0.27340 0.28576 0.28958 0.29982 0.30417 0.31177 0.32266 0.32778 0.33404 0.34167 0.34516 0.35458 0.36604 0.36718 0.37365 0.39229 0.39523 0.39968 0.40691 0.40906 0.41724 0.42622 0.43237 0.43847 0.44611 0.45328 0.45944 0.48199 0.49317 0.49723 0.53231 0.53332 0.55595 0.57222 0.58261 0.59425 0.61607 0.64409 0.66394 0.69998 0.72930 0.77024 0.77395 0.82340 0.85017 0.86039 0.87358 0.90340 0.90837 0.92737 0.93851 0.94941 0.95694 0.98732 0.99161 1.00813 1.01754 1.03979 1.05818 1.07174 1.08546 1.08862 1.10557 1.11955 1.12517 1.14567 1.18554 1.20367 1.23129 1.26466 1.29396 1.29911 1.33747 1.35263 1.44926 1.49135 1.72676 1.83248 22.28901 22.45062 22.47511 22.53146 22.55308 22.57590 22.59887 22.61736 22.64349 22.66005 22.68814 22.75346 22.77890 41.53492 41.57395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 -0.279670 -0.284000 -0.000236 -0.005902 -0.085946 -0.722730 -0.709338 -0.139818 -0.324917 0.486790 -0.380149 -0.394290 -0.234568 -0.235125 -0.240734 0.197516 0.203561 0.204843 0.238559 0.226204 0.212021 0.210079 0.240415 0.222138 0.243059 0.216431 0.226007 0.227943 0.225582 0.226831 0.229444 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 O O C C C C C C C C C C C C C -0.279670 -0.284000 0.197280 0.197659 0.118897 -0.045946 -0.036706 0.103242 -0.108485 0.486790 -0.154143 -0.166347 -0.008985 -0.008294 -0.011290 0.00000 4.65977167e-01 9.35918381e-02 4.95935036e-02 2.54334479e+02 3.22711625e+00 1.11859011e+02 2.53159926e+00 2.14087992e+01 1.09882949e+02 -12.0459 -7.1222 -4.0551 -0.0004 -0.0003 0.0007 14.9892 24.5705 43.1673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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