Gaussian 09 GINC-KIMIK2034 CBGUSER 000249811 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:5,6,11,12,9,10,13,4,3,8,7,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:29OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;;s7;s7;s8s9;s8s10;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5259.inp" -scrdir="/scratch/" chk=000249811.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249811 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 16 16 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 4 7 13 29 4 5 6 14 15 16 17 18 19 20 21 22 9 10 11 12 13 11 23 12 24 25 26 27 28 1.4633 1.3719 1.4377 0.9788 1.5404 1.5303 1.5309 1.1223 1.1022 1.1011 1.0953 1.0948 1.0985 1.097 1.0956 1.0956 1.4124 1.4014 1.4065 1.4001 1.5035 1.389 1.0872 1.3974 1.084 1.0903 1.0929 1.1094 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 4 4 4 5 5 6 1 1 1 3 3 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 2 2 2 8 8 27 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 29 5 6 14 6 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 12 13 13 11 23 23 12 24 24 9 25 25 10 26 26 8 27 28 27 28 28 118.3029 110.1668 110.7931 109.5668 107.4277 111.4414 108.3937 109.1117 102.829 108.13 108.9629 112.7375 113.1532 110.5818 111.3432 112.2265 110.6148 107.4241 107.4635 107.551 110.8163 111.8579 112.0131 107.1046 106.9621 107.8249 112.7795 125.5731 121.6471 119.7472 120.5406 119.7097 118.7558 119.3789 121.8653 118.3878 121.7476 119.8644 120.5415 119.9717 119.4867 120.9196 119.2245 119.855 111.6641 102.5099 108.2887 111.8095 112.77 109.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 29 29 29 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 1 1 10 10 1 1 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 23 23 7 7 24 24 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 7 7 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 3 15 16 9 10 8 27 28 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 9 25 9 25 10 26 10 26 2 27 28 2 27 28 8 25 8 25 8 26 8 26 -177.8578 62.6914 -57.5499 179.3727 -0.8164 -53.263 -173.1053 71.4793 79.5527 -164.2498 -37.825 -157.0839 -40.8864 85.5384 -38.6745 77.523 -156.0522 -173.9221 65.6157 -54.5008 63.8015 -56.6607 -176.7772 -56.2838 -176.746 63.1375 -179.2548 61.3033 -59.8904 -56.2745 -175.7163 63.0899 63.3865 -56.0554 -177.2491 179.766 -0.1794 -0.0533 -179.9987 179.9748 0.1321 -0.23 179.9273 -0.0912 -179.9795 179.3359 -0.5524 -0.2023 -179.8489 -179.6342 0.7192 137.6555 -108.14 15.452 -42.9172 71.2873 -165.1207 0.215 -179.8962 -179.8411 0.0477 0.3569 -179.9987 -179.7974 -0.1529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5511 LenP2D= 18434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.76D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00170 0.00298 0.00365 0.00851 0.01172 0.01504 0.01904 0.02005 0.02049 0.02071 0.02097 0.02107 0.02109 0.02119 0.02150 0.03527 0.04554 0.04909 0.05423 0.05492 0.05580 0.05596 0.05686 0.05794 0.06030 0.07258 0.11119 0.11988 0.13715 0.14165 0.15085 0.15947 0.15986 0.15997 0.16000 0.16001 0.16006 0.16058 0.16076 0.16111 0.16176 0.16549 0.16748 0.21978 0.22126 0.22977 0.23343 0.24162 0.25002 0.25827 0.28019 0.29503 0.29940 0.31514 0.31862 0.32524 0.32888 0.33061 0.33302 0.33767 0.34045 0.34062 0.34151 0.34175 0.34235 0.34315 0.34497 0.34768 0.35112 0.35866 0.36417 0.39807 0.41417 0.42281 0.44796 0.45492 0.45958 0.48711 0.51622 0.53053 RFO step: Lambda=-6.42729711D-09. 1 2 0.00057892 0.00000031 0.00000013 0.00000001 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 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 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 2.78730 2.64907 2.79176 1.87318 2.90354 2.92002 2.92312 2.09488 2.09805 2.10010 2.08889 2.09316 2.08496 2.08755 2.09066 2.09253 2.67794 2.68220 2.68228 2.67723 2.87200 2.66042 2.06798 2.66770 2.06723 2.07343 2.07104 2.08705 2.09921 2.06127 1.89051 1.94270 1.91089 1.86984 1.94735 1.89376 1.89705 1.87845 1.90890 1.91320 1.93359 1.92927 1.90028 1.93325 1.93232 1.93498 1.88155 1.89263 1.88741 1.92688 1.95077 1.93850 1.88229 1.87684 1.88593 2.01610 2.17421 2.09287 2.06529 2.11235 2.10554 2.09108 2.07092 2.12117 2.08497 2.11332 2.08490 2.11445 2.08816 2.08058 2.11766 2.07555 2.08998 1.97408 1.79885 1.93523 1.94845 1.91880 1.88382 -3.12924 1.05209 -1.03014 -3.14114 -0.00442 -0.91366 -3.02033 1.25103 1.09723 -3.09975 -0.99168 -3.02475 -0.93854 1.16952 -0.97050 1.11571 -3.05941 -3.08363 1.11321 -0.98162 1.05920 -1.02715 -3.12198 -1.03032 -3.11667 1.07168 3.12561 1.03047 -1.07726 -0.99911 -3.09425 1.08121 1.08847 -1.00667 -3.11440 3.13852 0.00314 0.00155 -3.13383 3.14145 0.00063 -0.00521 3.13715 -0.01112 3.13177 3.13013 -0.01016 0.00738 -3.13041 -3.13387 0.01152 2.33906 -1.92474 0.16540 -0.80288 1.21651 -2.97653 0.00676 -3.13612 -3.14122 -0.00093 0.00066 3.13842 3.14150 -0.00393 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 -0.00010 0.00007 0.00000 0.00001 -0.00005 0.00009 0.00002 -0.00002 -0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00004 0.00002 0.00042 0.00041 0.00041 -0.00036 -0.00038 0.00010 0.00011 0.00012 -0.00019 -0.00013 -0.00019 -0.00021 -0.00015 -0.00021 -0.00029 -0.00023 -0.00029 0.00021 0.00023 0.00023 0.00029 0.00031 0.00030 0.00034 0.00036 0.00036 0.00055 0.00054 0.00054 0.00057 0.00055 0.00055 0.00055 0.00054 0.00054 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00005 0.00003 0.00003 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00027 -0.00032 -0.00026 -0.00027 -0.00032 -0.00025 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00032 0.00033 0.00034 -0.00035 -0.00055 0.00009 0.00006 0.00004 0.00012 0.00013 0.00012 0.00011 0.00011 0.00011 0.00013 0.00014 0.00013 -0.00008 -0.00011 -0.00010 -0.00007 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00007 -0.00006 -0.00006 -0.00016 -0.00015 0.00003 0.00004 0.00015 0.00011 -0.00006 -0.00010 -0.00004 -0.00001 0.00001 0.00004 0.00001 0.00008 -0.00004 0.00003 -0.00032 -0.00027 -0.00027 -0.00027 -0.00022 -0.00022 0.00002 -0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00008 0.00001 -0.00005 0.00003 0.00010 0.00000 0.00001 -0.00004 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00006 -0.00009 0.00010 -0.00001 0.00000 -0.00005 0.00010 0.00003 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00002 0.00002 0.00003 0.00075 0.00074 0.00075 -0.00071 -0.00092 0.00019 0.00017 0.00016 -0.00007 0.00000 -0.00007 -0.00011 -0.00004 -0.00011 -0.00016 -0.00009 -0.00016 0.00013 0.00013 0.00013 0.00022 0.00021 0.00022 0.00028 0.00028 0.00028 0.00051 0.00051 0.00051 0.00051 0.00051 0.00051 0.00048 0.00047 0.00047 -0.00020 -0.00020 0.00000 0.00001 0.00019 0.00015 -0.00003 -0.00007 -0.00002 0.00003 0.00003 0.00008 -0.00001 0.00005 -0.00006 0.00000 -0.00060 -0.00059 -0.00053 -0.00054 -0.00053 -0.00048 0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00007 0.00001 2.78725 2.64910 2.79186 1.87318 2.90355 2.91999 2.92319 2.09488 2.09806 2.10010 2.08888 2.09316 2.08496 2.08755 2.09065 2.09253 2.67793 2.68219 2.68228 2.67724 2.87195 2.66045 2.06797 2.66769 2.06722 2.07342 2.07104 2.08705 2.09919 2.06125 1.89052 1.94276 1.91079 1.86993 1.94734 1.89376 1.89701 1.87855 1.90893 1.91316 1.93354 1.92924 1.90027 1.93322 1.93234 1.93497 1.88156 1.89265 1.88740 1.92689 1.95073 1.93849 1.88230 1.87683 1.88595 2.01610 2.17417 2.09290 2.06529 2.11236 2.10553 2.09107 2.07095 2.12115 2.08495 2.11333 2.08490 2.11445 2.08817 2.08056 2.11766 2.07554 2.08997 1.97406 1.79886 1.93518 1.94847 1.91882 1.88385 -3.12849 1.05283 -1.02939 3.14134 -0.00534 -0.91347 -3.02015 1.25119 1.09717 -3.09975 -0.99175 -3.02486 -0.93858 1.16941 -0.97065 1.11562 -3.05957 -3.08349 1.11333 -0.98149 1.05942 -1.02694 -3.12176 -1.03004 -3.11640 1.07196 3.12612 1.03098 -1.07675 -0.99859 -3.09374 1.08171 1.08895 -1.00620 -3.11393 3.13832 0.00294 0.00156 -3.13382 -3.14154 0.00079 -0.00524 3.13708 -0.01115 3.13180 3.13016 -0.01008 0.00738 -3.13036 -3.13393 0.01152 2.33846 -1.92533 0.16487 -0.80342 1.21597 -2.97701 0.00679 -3.13615 -3.14120 -0.00096 0.00069 3.13840 3.14157 -0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002724 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.907474e-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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 4 7 13 29 4 5 6 14 15 16 17 18 19 20 21 22 9 10 11 12 13 11 23 12 24 25 26 27 28 1.475 1.4018 1.4773 0.9912 1.5365 1.5452 1.5468 1.1086 1.1102 1.1113 1.1054 1.1077 1.1033 1.1047 1.1063 1.1073 1.4171 1.4194 1.4194 1.4167 1.5198 1.4078 1.0943 1.4117 1.0939 1.0972 1.0959 1.1044 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 4 4 4 5 5 6 1 1 1 3 3 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 2 2 2 8 8 27 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 29 5 6 14 6 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 12 13 13 11 23 23 12 24 24 9 25 25 10 26 26 8 27 28 27 28 28 118.1024 108.3182 111.3085 109.4858 107.1337 111.575 108.5043 108.6931 107.6274 109.372 109.6181 110.7866 110.5388 108.8778 110.7669 110.714 110.8663 107.8048 108.4396 108.1406 110.4021 111.7707 111.0678 107.8471 107.5348 108.0558 115.5138 124.5728 119.9128 118.3326 121.0286 120.6388 119.81 118.6551 121.5339 119.4599 121.0842 119.4559 121.149 119.6428 119.2082 121.3327 118.9201 119.7468 113.1065 103.0665 110.8805 111.6382 109.9391 107.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 29 29 29 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 1 1 10 10 1 1 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 23 23 7 7 24 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:5,6,11,12,9,10,13,4,3,8,7,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:29OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;;s7;s7;s8s9;s8s10;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.348189 0.000000 2.348382 8.511262 0.000000 1.463272 7.071462 1.540379 0.000000 3.023744 9.169500 1.530284 2.527475 0.000000 3.682698 9.453186 1.530862 2.509142 2.529431 0.000000 1.371915 4.998201 3.656703 2.434532 4.256547 4.878276 0.000000 4.149256 2.433809 6.426806 5.090565 6.933718 7.565735 2.783310 0.000000 2.318983 4.774127 4.640396 3.679220 5.071688 5.989674 1.412442 2.427513 0.000000 2.466402 4.234418 4.373042 2.884846 5.042256 5.325476 1.401435 2.433846 2.456865 0.000000 3.603449 3.633444 5.950678 4.840803 6.374034 7.243823 2.410769 1.406472 1.388965 2.816062 0.000000 3.701656 2.885618 5.752113 4.279667 6.354539 6.717706 2.403950 1.400075 2.807041 1.397417 2.427442 0.000000 5.652246 1.437741 7.925926 6.566829 8.406186 9.039727 4.286684 1.503454 3.805063 3.804121 2.527363 2.511381 0.000000 2.375494 8.586845 1.122288 2.160515 2.164520 2.174419 3.719676 6.470679 4.448390 4.672735 5.808391 5.985371 7.967672 0.000000 2.087983 6.842123 2.213588 1.102178 3.489625 2.653819 2.725931 5.129217 4.020184 2.857161 5.048353 4.198223 6.551802 2.647847 0.000000 2.097794 7.021280 2.217879 1.101102 2.667701 3.009774 2.702253 5.086958 4.005589 2.806874 5.022424 4.144324 6.502630 3.080029 1.811214 0.000000 3.913951 10.171704 2.182083 3.487908 1.095291 2.824955 5.205344 7.902557 5.897980 6.080157 7.238729 7.390327 9.379065 2.486179 4.355182 3.735206 0.000000 3.607155 9.375168 2.192711 2.846430 1.094846 2.782150 4.676809 7.221277 5.625616 5.213034 6.833145 6.504777 8.652349 3.098362 3.771249 2.572200 1.765366 0.000000 2.705130 8.678088 2.175349 2.735316 1.098486 3.485208 3.803207 6.344172 4.394533 4.739357 5.670613 5.941083 7.784075 2.521895 3.807474 2.822790 1.768748 1.769379 0.000000 4.486438 10.467637 2.177271 3.474373 2.758501 1.096990 5.768993 8.510995 6.769730 6.339234 8.080062 7.733582 10.000467 2.537196 3.705876 3.969017 2.609061 3.072275 3.785384 0.000000 3.905584 9.274767 2.189202 2.783597 3.491695 1.095556 4.984256 7.557662 6.104528 5.337389 7.298483 6.684662 8.999044 2.504547 2.488144 3.456226 3.807683 3.815505 4.337420 1.763683 0.000000 4.145324 9.575145 2.191173 2.774534 2.829407 1.095619 5.204510 7.774900 6.436588 5.418431 7.613406 6.790508 9.210879 3.104733 2.909536 2.881441 3.244833 2.640253 3.816330 1.762112 1.770727 0.000000 2.497243 5.726212 4.581837 3.960015 4.895705 6.011658 2.164141 3.424374 1.087151 3.430663 2.169210 3.893838 4.694429 4.188480 4.425728 4.426478 5.566955 5.604130 4.136159 6.649587 6.184322 6.590250 0.000000 2.776681 4.888297 4.144365 2.606218 4.889801 4.838095 2.176602 3.412006 3.445547 1.083953 3.899971 2.153196 4.663959 4.645713 2.401849 2.340792 5.949100 4.898523 4.802325 5.905622 4.823557 4.761083 4.331846 0.000000 4.465153 3.949389 6.783190 5.793591 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4.171673 3.624956 2.976147 1.998835 8.274383 6.536429 6.964046 10.048377 9.359547 8.644663 10.170954 8.891061 9.361626 5.570537 4.816082 3.964529 2.835971 2.838115 2.415939 0.000000 2.5722407 0.2855156 0.2681527 -9.90736 -9.90244 -9.90188 -9.90143 -9.90080 -9.89718 -9.88375 -9.87796 -0.97801 -0.93119 -0.78240 -0.73843 -0.68963 -0.68384 -0.63613 -0.61979 -0.59613 -0.55687 -0.52688 -0.51157 -0.48491 -0.45164 -0.43977 -0.43146 -0.40466 -0.39934 -0.39094 -0.38762 -0.37974 -0.37435 -0.35396 -0.34152 -0.33997 -0.32782 -0.31933 -0.29902 -0.29429 -0.28988 -0.27704 -0.27380 -0.26445 -0.23048 -0.21623 -0.18583 -0.03719 -0.02443 0.05586 0.06137 0.08312 0.09313 0.10284 0.11258 0.11647 0.12205 0.12640 0.13971 0.14817 0.15467 0.15854 0.16292 0.16578 0.17363 0.18012 0.18316 0.18619 0.19314 0.20138 0.21173 0.21789 0.22804 0.23412 0.24640 0.26716 0.28116 0.28478 0.29316 0.30021 0.30791 0.31538 0.31969 0.32984 0.33256 0.34550 0.35250 0.35806 0.36682 0.37032 0.38089 0.39218 0.39818 0.40783 0.41916 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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 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 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 H 1S|2S|15 H 1S|2S|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 1.13229 0.85935 0.94312 0.89977 0.99767 1.15613 1.29735 0.17680 0.33983 0.45611 1.13230 0.85955 0.94443 0.89060 1.28843 1.12231 1.04804 0.51248 0.38456 0.25468 1.17432 0.81413 0.72625 0.54760 0.84874 0.87564 0.89298 0.02335 0.06400 0.09170 1.17443 0.81407 0.74950 0.63596 0.81948 0.80666 0.95965 0.06055 0.09179 0.20097 1.17423 0.81431 0.72709 0.68095 0.92560 0.91421 0.88187 0.23428 0.20665 0.15650 1.17422 0.81432 0.72540 0.68792 0.90254 0.89922 0.92002 0.19881 0.18102 0.22319 1.17442 0.81401 0.77988 0.27306 0.78122 0.95798 0.81633 -0.05604 -0.08027 0.17697 1.17433 0.81403 0.75430 0.38110 0.90400 0.91373 0.79961 -0.12675 -0.18208 0.19363 1.17432 0.81408 0.74978 0.53592 0.92690 0.91943 0.79606 0.06497 0.16409 0.24187 1.17427 0.81412 0.74608 0.51208 0.93377 0.91349 0.81446 0.03793 0.14045 0.27295 1.17437 0.81404 0.75250 0.53433 0.93204 0.92424 0.76953 0.12887 0.14220 0.24222 1.17436 0.81398 0.74943 0.55836 0.92264 0.93861 0.76366 0.05046 0.15204 0.22966 1.17435 0.81417 0.74238 0.64823 0.89509 0.79769 0.92185 0.11741 0.12147 0.21697 0.50753 0.26993 0.51818 0.26719 0.51747 0.27416 0.51528 0.26492 0.51494 0.27973 0.51186 0.24676 0.51405 0.26167 0.51545 0.26444 0.51465 0.27515 0.51519 0.22875 0.52062 0.22427 0.51914 0.24204 0.51424 0.22025 0.51304 0.26395 0.51854 0.28521 0.49415 0.16972 2.3772 0.0309 -0.6102 2.4545 -83.1524 -76.7398 -78.4709 -9.3578 3.7454 -0.1790 -3.6980 2.7146 0.9834 -9.3578 3.7454 -0.1790 67.6070 11.8747 -41.7141 -0.7487 43.2274 -28.2402 -14.0602 -4.3824 -16.1580 -6.3873 -5067.7534 -498.6663 -225.7505 -239.3369 43.0234 -60.1752 -19.1525 -5.7707 -7.7643 -910.6275 -767.9142 -122.5315 15.6544 10.5728 -0.9469 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 0 164.11649999999997 AuxInfo=1/0/N:5,6,11,12,9,10,13,4,3,8,7,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:29OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;;s7;s7;s8s9;s8s10;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.507270 0.000000 2.430828 8.686050 0.000000 1.474974 7.210879 1.536489 0.000000 2.945834 9.321185 1.545210 2.544404 0.000000 3.797376 9.595604 1.546850 2.517769 2.557003 0.000000 1.401829 5.131487 3.749361 2.467511 4.242742 4.973410 0.000000 4.245380 2.500910 6.564915 5.165555 7.005626 7.665886 2.846571 0.000000 2.384247 4.861252 4.804510 3.739550 5.064180 6.172814 1.417105 2.462514 0.000000 2.497564 4.356414 4.415322 2.905055 5.084905 5.320487 1.419360 2.465761 2.455371 0.000000 3.685946 3.693028 6.115000 4.910297 6.401981 7.406873 2.444129 1.419399 1.407835 2.824798 0.000000 3.760810 2.998723 5.818965 4.315831 6.419588 6.721615 2.445059 1.416730 2.820337 1.411683 2.435268 0.000000 5.764842 1.477335 8.076574 6.656071 8.501745 9.140836 4.366337 1.519795 3.857033 3.856794 2.558983 2.551761 0.000000 2.598219 8.842155 1.108565 2.143200 2.168847 2.172748 3.939731 6.747142 4.811122 4.778420 6.159168 6.136726 8.258028 0.000000 2.120035 6.949049 2.191853 1.110240 3.513653 2.720330 2.758589 5.181704 4.075969 2.856882 5.104364 4.206330 6.615212 2.515442 0.000000 2.123981 7.181627 2.189520 1.111325 2.775833 2.826519 2.754019 5.171476 4.075132 2.845979 5.101206 4.194013 6.601055 3.078744 1.807234 0.000000 3.918107 10.372910 2.195636 3.506974 1.105394 2.821617 5.262452 8.047883 6.001373 6.153431 7.370657 7.495668 9.548544 2.508919 4.361792 3.808714 0.000000 3.410755 9.408215 2.196663 2.835271 1.107652 2.807104 4.521489 7.125455 5.429856 5.151406 6.667068 6.444820 8.576011 3.097556 3.835101 2.612310 1.788174 0.000000 2.584254 8.877518 2.195331 2.775709 1.103315 3.518886 3.794419 6.465492 4.353244 4.849781 5.699795 6.085315 7.940298 2.524821 3.812335 3.077326 1.791850 1.790305 0.000000 4.610451 10.633487 2.191908 3.484929 2.788844 1.104685 5.884230 8.645834 6.989136 6.354885 8.283998 7.763557 10.138854 2.529342 3.745215 3.830576 2.600605 3.124340 3.810765 0.000000 4.094358 9.416821 2.210463 2.778859 3.528082 1.106331 5.132618 7.689009 6.379181 5.319256 7.537671 6.675292 9.124441 2.520338 2.516346 3.212572 3.826892 3.838839 4.378469 1.787013 0.000000 4.168447 9.649031 2.202351 2.790462 2.837555 1.107319 5.204383 7.759375 6.478378 5.356778 7.633772 6.718207 9.191713 3.103320 3.074399 2.645566 3.213062 2.635998 3.840634 1.784255 1.791514 0.000000 2.563870 5.805765 4.791609 4.036280 4.866308 6.272779 2.166342 3.461147 1.094326 3.437930 2.188849 3.914470 4.746152 4.644827 4.504402 4.509798 5.677167 5.374006 4.007341 6.954696 6.570455 6.687959 0.000000 2.788115 5.019101 4.123729 2.599044 4.947114 4.740229 2.194208 3.448681 3.453776 1.093928 3.918604 2.169871 4.721041 4.630134 2.364756 2.351648 6.000596 4.905766 4.951799 5.825316 4.655195 4.655434 4.348546 0.000000 4.550043 3.989204 6.970106 5.870210 7.148639 8.331197 3.434345 2.181535 2.166435 3.921975 1.097210 3.432623 2.767552 6.929670 6.104333 6.104435 8.058788 7.460991 6.341561 9.154731 8.492585 8.603169 2.515717 5.015794 0.000000 4.663402 2.749273 6.510736 4.975986 7.184315 7.230770 3.438853 2.170235 3.916263 2.174676 3.426978 1.095945 2.743478 6.901360 4.736444 4.723630 8.269494 7.112378 6.957197 8.311108 7.099728 7.122479 5.010398 2.493401 4.336726 0.000000 6.257907 2.034700 8.505507 7.069701 8.816892 9.528480 4.878194 2.183433 4.462953 4.262846 3.235349 2.947692 1.104418 8.808898 7.112200 6.847213 9.887207 8.758941 8.270081 10.540093 9.579515 9.459273 5.356824 5.033014 3.440946 2.932599 0.000000 6.216128 2.141578 8.609528 7.271517 8.960798 9.780682 4.861264 2.166851 4.046735 4.628875 2.642460 3.457627 1.110854 8.691845 7.284073 7.314439 9.965071 9.115425 8.293683 10.731356 9.795967 9.910364 4.746966 5.586967 2.390093 3.806892 1.791457 0.000000 6.291182 0.991244 8.437830 7.003184 9.184848 9.342468 4.972321 2.631006 4.705960 4.286448 3.643311 3.084219 2.021283 8.486037 6.642623 7.116160 10.201495 9.376271 8.757477 10.359198 9.086681 9.496241 5.605558 4.950161 3.952785 2.975038 2.865049 2.474285 0.000000 2.4951456 0.2787991 0.2587303 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5493 LenP2D= 18325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.21D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.156964656680 -578.240392695215 -0.083428038535 -578.417902516994 -0.177509821779 -578.426347077557 -0.008444560563 -578.431664900575 -0.005317823018 -578.432637167830 -0.000972267255 -578.432665602290 -0.000028434460 -578.432667922680 -0.000002320390 -578.432640381957 0.000027540723 -578.432640434894 -0.000000052937 -578.432640520765 -0.000000085871 -578.432640574287 -0.000000053523 -578.432640576239 -0.000000001951 -578.432640576405 -0.000000000166 -578.432640576418 -0.000000000013 -578.432640576405 0.000000000013 -578.432640576 16 5.760885674779e+02 -2.877330658177e+03 9.583151483619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.35271276e-01 1.21757860e-02 -2.40088727e-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 8 8 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 0.010526335 0.002856073 0.000429222 -0.014342043 -0.023651938 -0.000237984 0.000492453 -0.005735963 -0.004305686 0.003694839 0.014457816 -0.008143649 -0.002897027 0.007152357 0.001099070 0.005466029 0.000996553 -0.002975815 -0.002921436 0.013158337 -0.002493819 -0.009212858 0.005900484 0.002422071 0.000632103 -0.001512679 0.000548204 0.002250622 -0.002933600 0.000745810 -0.005385131 0.005252597 -0.001195251 -0.003691630 -0.009098247 0.001872972 -0.005310528 0.004072425 0.007820271 -0.001135423 -0.007460982 0.006187116 0.002256387 -0.005302184 -0.001749646 0.002969154 -0.004252783 0.004232265 0.005756333 0.003043693 -0.001681129 0.001135014 -0.006532614 0.004941074 -0.003160792 0.003027807 0.000920163 0.005195255 0.002570065 -0.000372950 -0.002259873 -0.003335947 -0.005766848 -0.000292849 -0.004903582 0.005898312 0.003317423 0.002876880 -0.001077631 0.004333992 -0.005097551 0.000892937 -0.003289990 0.003080328 -0.000617433 -0.001381798 -0.001163389 0.000377321 0.000648439 0.004642870 -0.001822467 0.003109857 0.008007269 0.003184348 0.003497144 -0.000114095 -0.009130848 0.023651938 0.005536754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.440961535761 -578.440977628429 -0.000016092668 -578.440977334105 0.000000294324 -578.440977818000 -0.000000483895 -578.440977823137 -0.000000005137 -578.440977826001 -0.000000002864 -578.440977826266 -0.000000000265 -578.440977826273 -0.000000000007 -578.440977826280 -0.000000000007 -578.440977826 9 5.754880621150e+02 -2.857798432270e+03 9.488944440868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -18.789157 -18.754584 -9.964545 -9.952287 -9.943336 -9.910434 -9.909041 -9.908406 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0.730992 0.737490 0.778569 0.827157 0.833439 0.850352 0.878318 0.913842 0.918353 0.937286 0.947920 0.962571 0.971024 1.012957 1.028025 1.037516 1.041182 1.050413 1.053965 1.063585 1.106438 1.108636 1.124833 1.137008 1.184724 1.205244 1.224446 1.244566 1.262952 1.305215 1.357945 1.365103 1.472022 1.607736 1.808904 22.284222 22.484265 22.524398 22.572815 22.587000 22.596051 22.628796 22.651024 22.667488 22.711139 22.780867 41.476615 41.570549 29.115971 29.119235 15.956999 15.958582 15.959104 15.958991 15.955343 15.955170 15.954804 15.954680 15.954533 15.957206 15.957153 2.525241 2.537238 1.541084 1.434141 1.692841 1.596631 1.612358 1.342034 1.683046 1.439839 1.580872 1.314193 1.364562 1.654717 1.162224 1.168537 1.396275 1.142563 1.180296 1.265767 1.228011 1.261322 1.219383 1.438050 1.091696 1.141596 1.586840 1.333212 1.332429 1.214389 1.888736 1.541125 1.998528 1.151992 2.170953 1.753538 1.366310 1.642874 1.899725 1.616939 1.136191 1.220868 1.703826 1.305820 1.012781 1.191953 1.302010 1.458807 1.346658 1.353026 0.995360 1.197612 1.465937 1.606433 1.157162 1.254371 1.324830 1.447623 1.180439 1.145613 1.286908 1.353818 1.632408 1.281808 1.326391 1.461135 1.387760 1.586362 1.379020 1.492279 1.697932 1.345328 1.372767 1.291266 1.366578 2.047232 1.657577 1.566998 1.887898 1.453468 1.604136 2.038554 1.997231 2.071391 1.667853 1.615866 1.610713 2.479670 2.196153 1.900221 2.173823 2.033705 2.309308 1.922925 1.941193 2.035444 3.361960 2.898805 2.059596 2.208537 2.176622 2.285341 2.366505 2.634726 2.872422 2.825868 3.197084 2.785978 2.805109 2.850736 3.034204 3.006709 3.108875 2.951696 2.855227 2.771611 2.846901 2.826419 2.679934 2.732731 2.801975 2.773957 2.682362 2.586963 2.602412 2.586349 2.708896 2.759438 2.683944 2.668859 2.748147 2.867338 2.794510 2.977692 4.711163 5.392619 57.409704 57.409124 57.409423 57.406574 57.399025 57.399193 57.396883 57.387721 57.375933 57.397672 57.382464 105.853018 105.841785 5.754880621150D+02 PT1452.500S Sat Feb 3 00:16:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.258414 -0.437375 -0.058720 -0.313060 -0.715695 -0.726645 0.362450 0.374113 -0.387414 -0.359616 -0.414337 -0.353207 -0.449600 0.222539 0.214628 0.208369 0.219796 0.205328 0.241383 0.224277 0.220113 0.210197 0.256062 0.255111 0.238821 0.265513 0.223009 0.196250 0.336126 0.00000 -9.91043 -9.90904 -9.90841 -9.90734 -9.90680 -9.90367 -9.89085 -9.88037 -0.96578 -0.91946 -0.77763 -0.73583 -0.68930 -0.67963 -0.63256 -0.61697 -0.59701 -0.55565 -0.52645 -0.50872 -0.48224 -0.44920 -0.43745 -0.42771 -0.40361 -0.39691 -0.38539 -0.38508 -0.37802 -0.37257 -0.35164 -0.34092 -0.33831 -0.32950 -0.31742 -0.30096 -0.29720 -0.29144 -0.27605 -0.27192 -0.27074 -0.22929 -0.21824 -0.18982 -0.04106 -0.03154 0.05123 0.05561 0.07822 0.09325 0.09559 0.11275 0.11447 0.11820 0.12028 0.13591 0.14272 0.15055 0.15555 0.15653 0.15988 0.16966 0.17636 0.18066 0.18269 0.18820 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|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 1.13232 0.85936 0.94275 0.91055 0.98238 1.14501 1.30493 0.19238 0.34112 0.46439 1.13239 0.85947 0.94925 0.90574 1.27937 1.14409 1.00380 0.51649 0.42498 0.22833 1.17433 0.81414 0.72533 0.55185 0.84156 0.86892 0.90268 0.02921 0.04992 0.13407 1.17444 0.81411 0.74686 0.62735 0.82459 0.79342 0.95832 0.05588 0.09336 0.19352 1.17426 0.81434 0.72533 0.68893 0.92193 0.90360 0.87841 0.22742 0.19539 0.16128 1.17426 0.81434 0.72421 0.69613 0.89733 0.88725 0.91751 0.19768 0.17119 0.21796 1.17447 0.81404 0.77763 0.30047 0.76898 0.95416 0.80631 -0.05494 -0.09118 0.19174 1.17438 0.81406 0.75353 0.40080 0.89579 0.90999 0.78833 -0.12325 -0.19759 0.22220 1.17434 0.81411 0.74889 0.54663 0.91539 0.92409 0.78882 0.05815 0.15806 0.24801 1.17432 0.81414 0.74671 0.52588 0.92643 0.91020 0.80135 0.03840 0.12021 0.28078 1.17441 0.81407 0.75244 0.54586 0.92169 0.92467 0.75994 0.12864 0.12505 0.25231 1.17439 0.81400 0.74988 0.57106 0.91332 0.94081 0.75286 0.04821 0.15203 0.23586 1.17439 0.81418 0.74013 0.66178 0.88018 0.82986 0.88425 0.12114 0.14676 0.18832 0.51416 0.26745 0.51501 0.27625 0.51320 0.28936 0.51126 0.27665 0.50979 0.29264 0.50900 0.24508 0.51036 0.26560 0.51101 0.27592 0.50962 0.28475 0.51209 0.23834 0.51667 0.23411 0.51581 0.25168 0.51323 0.22904 0.51402 0.25835 0.51570 0.29049 0.48936 0.17494 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 O O 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 -0.275206 -0.443917 -0.092008 -0.281851 -0.690900 -0.697868 0.358331 0.361753 -0.376496 -0.338417 -0.399078 -0.352426 -0.440992 0.218398 0.208741 0.197446 0.212084 0.197567 0.245919 0.224043 0.213068 0.205634 0.249577 0.249218 0.232508 0.257729 0.227628 0.193813 0.335702 0.00000 9.46625458e-01 3.49323759e-02 -2.21199624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4061 0.0888 -0.5622 2.4725 -82.9264 -77.3711 -78.7053 -10.7924 1.9406 -0.0201 -3.2588 2.2965 0.9622 -10.7924 1.9406 -0.0201 78.0266 12.1229 -43.4385 0.4791 45.6162 -23.4072 -15.0279 -5.6822 -14.2882 -3.7593 -5214.6863 -538.7510 -197.2155 -276.5037 2.2493 -72.4746 -29.1587 1.2227 -22.5639 -956.9698 -778.0743 -128.5538 1.1637 0.3108 -0.9311 0 -578.4409778 4.355E-9 8.234E-6 -2.4228303,1.707423,0.7154072,-8.0238788,1.4427856,-0.0149736 C01 [X(C11H16O2)] 0.9466255 0.0349324 -0.2211996 @ 0.000010219 -0.000024478 -0.000021952 -0.000007307 -0.000014745 -0.000012270 -0.000008726 0.000022049 0.000005799 -0.000016602 0.000020905 0.000005572 0.000005253 -0.000008229 -0.000013745 0.000009182 -0.000017057 -0.000002142 -0.000009590 -0.000000606 0.000023898 -0.000006764 0.000000594 0.000002281 0.000007879 0.000005753 0.000000872 0.000010355 0.000000728 -0.000006161 -0.000007482 -0.000000203 -0.000004166 -0.000003013 -0.000001343 0.000003542 0.000015161 0.000019239 0.000017887 0.000004601 -0.000001907 -0.000001698 0.000005386 -0.000003665 -0.000002264 -0.000002623 0.000000598 0.000000259 -0.000000859 -0.000000180 -0.000005901 -0.000000649 0.000004528 -0.000001727 -0.000001351 0.000001834 -0.000002351 0.000000849 -0.000000796 -0.000002042 -0.000001367 0.000002925 -0.000000518 -0.000000063 0.000002522 -0.000001365 -0.000002009 -0.000001521 -0.000000693 0.000000569 0.000000672 0.000002252 0.000000642 -0.000000061 0.000000549 -0.000000681 0.000000232 0.000003360 0.000000747 0.000001366 0.000005987 0.000000243 -0.000004851 0.000001765 -0.000002001 -0.000004303 0.000004972 164.11649999999997 AuxInfo=1/0/N:5,6,11,12,9,10,13,4,3,8,7,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:29OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;;s7;s7;s8s9;s8s10;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000249811 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:5,6,11,12,9,10,13,4,3,8,7,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:29OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;;s7;s7;s8s9;s8s10;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5923.inp" -scrdir="/scratch/" chk=000249811-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249811 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 16 16 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 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 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 (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| 0.000403 0.000057 0.042218 0.012593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.9749531372 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:5,6,11,12,9,10,13,4,3,8,7,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:29OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;;s7;s7;s8s9;s8s10;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.507270 0.000000 2.430828 8.686049 0.000000 1.474974 7.210879 1.536489 0.000000 2.945834 9.321186 1.545209 2.544404 0.000000 3.797375 9.595603 1.546850 2.517769 2.557003 0.000000 1.401829 5.131487 3.749361 2.467511 4.242742 4.973410 0.000000 4.245380 2.500909 6.564915 5.165555 7.005626 7.665886 2.846571 0.000000 2.384247 4.861251 4.804510 3.739550 5.064181 6.172814 1.417105 2.462515 0.000000 2.497564 4.356414 4.415322 2.905055 5.084906 5.320487 1.419360 2.465761 2.455371 0.000000 3.685946 3.693028 6.114999 4.910297 6.401981 7.406873 2.444129 1.419400 1.407835 2.824798 0.000000 3.760809 2.998723 5.818964 4.315831 6.419589 6.721614 2.445059 1.416730 2.820337 1.411683 2.435268 0.000000 5.764842 1.477334 8.076574 6.656071 8.501746 9.140836 4.366338 1.519795 3.857033 3.856795 2.558983 2.551761 0.000000 2.598218 8.842155 1.108565 2.143200 2.168846 2.172747 3.939731 6.747142 4.811122 4.778420 6.159167 6.136725 8.258028 0.000000 2.120035 6.949048 2.191853 1.110240 3.513654 2.720331 2.758588 5.181704 4.075968 2.856882 5.104364 4.206329 6.615212 2.515442 0.000000 2.123981 7.181626 2.189520 1.111326 2.775833 2.826519 2.754019 5.171476 4.075132 2.845979 5.101205 4.194013 6.601055 3.078744 1.807235 0.000000 3.918107 10.372911 2.195636 3.506974 1.105394 2.821617 5.262453 8.047884 6.001374 6.153432 7.370657 7.495668 9.548545 2.508919 4.361793 3.808715 0.000000 3.410755 9.408215 2.196663 2.835271 1.107651 2.807104 4.521489 7.125456 5.429856 5.151407 6.667068 6.444820 8.576011 3.097556 3.835102 2.612310 1.788174 0.000000 2.584253 8.877518 2.195330 2.775708 1.103315 3.518886 3.794418 6.465492 4.353244 4.849781 5.699795 6.085315 7.940298 2.524821 3.812334 3.077326 1.791851 1.790305 0.000000 4.610451 10.633487 2.191908 3.484929 2.788843 1.104685 5.884230 8.645834 6.989136 6.354886 8.283998 7.763557 10.138854 2.529342 3.745215 3.830576 2.600605 3.124340 3.810765 0.000000 4.094358 9.416821 2.210464 2.778859 3.528082 1.106331 5.132618 7.689009 6.379181 5.319256 7.537671 6.675291 9.124441 2.520339 2.516347 3.212573 3.826893 3.838840 4.378470 1.787014 0.000000 4.168447 9.649031 2.202352 2.790463 2.837555 1.107319 5.204384 7.759375 6.478378 5.356778 7.633772 6.718207 9.191714 3.103321 3.074400 2.645566 3.213063 2.635999 3.840634 1.784256 1.791514 0.000000 2.563870 5.805765 4.791609 4.036279 4.866309 6.272779 2.166342 3.461147 1.094326 3.437930 2.188849 3.914470 4.746152 4.644827 4.504401 4.509797 5.677167 5.374006 4.007341 6.954695 6.570455 6.687960 0.000000 2.788115 5.019101 4.123729 2.599044 4.947115 4.740229 2.194209 3.448681 3.453776 1.093928 3.918604 2.169870 4.721041 4.630134 2.364757 2.351648 6.000596 4.905767 4.951799 5.825317 4.655195 4.655435 4.348546 0.000000 4.550043 3.989203 6.970106 5.870210 7.148640 8.331197 3.434345 2.181535 2.166435 3.921975 1.097210 3.432623 2.767552 6.929670 6.104333 6.104435 8.058789 7.460992 6.341561 9.154731 8.492585 8.603170 2.515717 5.015794 0.000000 4.663402 2.749273 6.510736 4.975986 7.184316 7.230770 3.438853 2.170234 3.916263 2.174675 3.426978 1.095945 2.743478 6.901360 4.736444 4.723629 8.269494 7.112379 6.957196 8.311109 7.099728 7.122480 5.010397 2.493401 4.336725 0.000000 6.257907 2.034699 8.505506 7.069701 8.816893 9.528480 4.878194 2.183433 4.462953 4.262846 3.235349 2.947692 1.104417 8.808898 7.112199 6.847212 9.887208 8.758942 8.270080 10.540094 9.579515 9.459274 5.356824 5.033014 3.440945 2.932598 0.000000 6.216128 2.141578 8.609528 7.271517 8.960798 9.780682 4.861264 2.166851 4.046735 4.628875 2.642460 3.457628 1.110854 8.691845 7.284073 7.314439 9.965071 9.115425 8.293682 10.731356 9.795967 9.910365 4.746966 5.586967 2.390093 3.806892 1.791456 0.000000 6.291182 0.991244 8.437830 7.003184 9.184849 9.342468 4.972321 2.631005 4.705960 4.286448 3.643312 3.084219 2.021283 8.486037 6.642623 7.116160 10.201496 9.376271 8.757477 10.359198 9.086680 9.496241 5.605558 4.950161 3.952785 2.975038 2.865049 2.474285 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:5,6,11,12,9,10,13,4,3,8,7,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:29OOCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;;s7;s7;s8s9;s8s10;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4951456 0.2787991 0.2587303 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= 6105 NPrTT= 30702 LenC2= 5493 LenP2D= 18325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.21D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.181606698624 -578.256320818634 -0.074714120010 -578.424652136645 -0.168331318011 -578.434695738681 -0.010043602037 -578.439996246487 -0.005300507806 -578.440946790914 -0.000950544427 -578.440983870839 -0.000037079925 -578.440986387979 -0.000002517140 -578.440991140800 -0.000004752822 -578.440991264909 -0.000000124109 -578.440991305485 -0.000000040576 -578.440991374316 -0.000000068831 -578.440991377809 -0.000000003493 -578.440991378062 -0.000000000254 -578.440991378088 -0.000000000026 -578.440991378070 0.000000000018 -578.440991378 16 5.754880329464e+02 -2.857798385436e+03 9.488944079739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340032. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.83D+02 1.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 9.70D+01 1.74D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 2.66D-01 5.44D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 4.26D-05 5.68D-04. 43 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 3.28D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 3.60D-13 9.17D-08. 1 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 3.57D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.372 -2.336 119.711 -4.162 -6.031 81.942 285.240 3.879 229.879 -13.067 -24.738 134.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.800S Sat Feb 3 00:21:40 2018 -18.78916 -18.75459 -9.96454 -9.95229 -9.94334 -9.91043 -9.90904 -9.90841 -9.90734 -9.90680 -9.90367 -9.89085 -9.88037 -0.96579 -0.91946 -0.77763 -0.73583 -0.68930 -0.67963 -0.63256 -0.61697 -0.59701 -0.55564 -0.52645 -0.50872 -0.48224 -0.44921 -0.43745 -0.42772 -0.40361 -0.39691 -0.38540 -0.38508 -0.37803 -0.37257 -0.35164 -0.34092 -0.33831 -0.32950 -0.31742 -0.30096 -0.29720 -0.29144 -0.27606 -0.27192 -0.27074 -0.22929 -0.21824 -0.18982 -0.04106 -0.03154 0.05124 0.05561 0.07822 0.09326 0.09559 0.11276 0.11449 0.11819 0.12028 0.13591 0.14272 0.15055 0.15553 0.15652 0.15988 0.16967 0.17636 0.18067 0.18268 0.18820 0.19826 0.20562 0.21530 0.22191 0.23078 0.23728 0.26658 0.27857 0.28088 0.28340 0.29557 0.30270 0.30796 0.31569 0.32480 0.33201 0.33951 0.34559 0.35098 0.36106 0.36981 0.37452 0.38135 0.38656 0.40457 0.41120 0.41920 0.42053 0.43164 0.44067 0.44672 0.45917 0.48143 0.49103 0.50756 0.51517 0.52222 0.58735 0.62005 0.64082 0.64990 0.66816 0.68517 0.73095 0.73748 0.77856 0.82715 0.83344 0.85035 0.87832 0.91384 0.91834 0.93728 0.94790 0.96257 0.97103 1.01297 1.02802 1.03750 1.04118 1.05041 1.05397 1.06357 1.10644 1.10865 1.12484 1.13700 1.18472 1.20523 1.22444 1.24456 1.26296 1.30523 1.35796 1.36510 1.47201 1.60773 1.80892 22.28422 22.48427 22.52440 22.57282 22.58700 22.59605 22.62880 22.65102 22.66749 22.71114 22.78087 41.47661 41.57055 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 O O 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 -0.275138 -0.443919 -0.091774 -0.282069 -0.690907 -0.698051 0.358292 0.361685 -0.376492 -0.338346 -0.399065 -0.352330 -0.441015 0.218334 0.208719 0.197513 0.212074 0.197581 0.245899 0.224090 0.213093 0.205672 0.249587 0.249200 0.232503 0.257715 0.227647 0.193801 0.335699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.275138 -0.108220 0.126561 0.124164 -0.035352 -0.055195 0.358292 0.361685 -0.126905 -0.089145 -0.166562 -0.094615 -0.019567 0.00000 9.45414327e-01 -2.44292622e-02 -2.27218221e-01 1.83371524e+02 -2.33606644e+00 1.19710547e+02 -4.16234833e+00 -6.03108966e+00 8.19420708e+01 -4.3260 -0.0004 -0.0002 0.0003 4.0523 8.4564 32.3293 39.8188 56.3333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0856 39.7897 56.2013 85.4431 109.0230 150.9543 194.0267 204.5817 236.3373 242.8911 262.4118 313.8432 365.9302 375.7314 407.5828 419.5053 427.3584 486.2197 510.3532 567.8141 631.0356 709.2487 751.9194 811.8292 816.2887 830.5786 836.5630 915.1210 919.8229 932.4983 945.0072 951.2482 960.0601 972.0073 974.9795 988.1741 1003.0257 1113.4281 1137.8883 1148.7664 1155.2701 1173.6229 1191.4413 1214.0765 1227.5428 1235.0018 1286.0142 1298.5194 1309.1519 1342.6583 1360.4876 1367.5413 1376.1875 1388.7736 1396.9318 1417.9038 1462.9119 1470.0151 1470.5469 1475.4795 1481.3545 1490.4000 1501.1399 1583.2150 1621.8846 2938.9531 2956.4647 2970.8056 2974.9363 2987.9768 3009.6952 3048.6761 3061.3506 3069.1807 3078.4700 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