Gaussian 09 GINC-KIMIK2075 CBGUSER 000015261 EM64L-G09RevD.01 22-Apr-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 140.0951 0 1 AuxInfo=1/0/N:7,6,5,10,9,4,8,11,3,2,1/CRV:4.2,7.2/rA:27OOCCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;;s8s9;s2s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s9;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3749.inp" -scrdir="/scratch/" chk=000015261.chk nprocshared=4 mem=3GB #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 000015261 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 16 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 11 11 3 22 11 27 4 6 8 5 12 13 7 14 15 16 17 18 19 20 21 10 10 11 23 24 25 26 1.4274 0.9727 1.4225 0.9724 1.543 1.532 1.4742 1.5354 1.0981 1.0982 1.5216 1.0959 1.0953 1.096 1.097 1.0956 1.0946 1.0947 1.0946 1.2011 1.4703 1.5224 1.0964 1.0952 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 1 1 1 4 4 6 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 16 16 17 5 5 5 19 19 20 10 10 10 11 11 23 2 2 2 9 9 25 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 9 9 9 9 9 9 11 11 11 11 11 11 22 27 4 6 8 6 8 8 5 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 23 24 23 24 24 9 25 26 25 26 26 108.3224 107.5185 109.5206 107.8214 108.7097 110.1018 111.1976 109.4146 114.0568 109.8122 108.8085 108.9544 107.8628 107.1028 111.2801 110.0975 110.5952 108.9543 108.4848 107.3216 110.7794 111.1973 111.8125 106.4192 108.4959 107.9276 110.9993 111.0133 110.2495 108.3343 108.0769 108.0611 111.4022 108.6205 110.064 109.52 109.6188 107.5273 109.6229 107.8913 108.7157 111.1896 110.9925 108.34 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 3 8 3 8 8 10 8 10 10 9 10 9 15 15 15 15 -1 -1 -2 -2 179.9201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8498 179.6432 179.5624 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 22 22 22 27 27 27 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 6 6 6 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 10 10 10 23 23 23 24 24 24 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 6 8 9 25 26 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 11 23 24 11 23 24 11 23 24 7 14 15 7 14 15 7 14 15 19 20 21 19 20 21 19 20 21 2 25 26 2 25 26 2 25 26 176.2379 56.4363 -62.0867 60.3457 -178.4334 -61.1448 60.0592 -177.3307 -60.3991 178.4529 -58.937 57.9946 -60.1081 62.502 179.4336 58.7518 -59.3752 179.9057 -60.6816 -178.8085 60.4724 176.8223 58.6953 -62.0238 18.8376 139.6071 -102.7356 139.3019 -99.9285 17.7287 -98.6261 22.1435 139.8007 -179.1731 -58.2629 60.1735 57.7493 178.6594 -62.9041 -58.1873 62.7228 -178.8407 -60.3261 60.2306 179.9468 178.0954 -61.3479 58.3684 61.5607 -177.8826 -58.1664 58.3973 -60.8132 178.5086 -61.7887 179.0009 58.3227 -179.5366 61.2529 -59.4253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4537 LenP2D= 15327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00290 0.00322 0.00367 0.00438 0.00480 0.00611 0.01386 0.02788 0.02897 0.03120 0.03574 0.03618 0.03657 0.04361 0.04739 0.04872 0.05135 0.05465 0.05551 0.05562 0.05589 0.05689 0.05920 0.06141 0.06923 0.08241 0.08498 0.08953 0.09891 0.11901 0.12187 0.12419 0.12754 0.14044 0.15560 0.15963 0.15999 0.16000 0.16018 0.16040 0.16060 0.16387 0.17307 0.17665 0.21906 0.22097 0.22548 0.22675 0.28185 0.28832 0.29054 0.29995 0.30432 0.31076 0.33894 0.33985 0.34040 0.34118 0.34159 0.34192 0.34223 0.34237 0.34272 0.34276 0.34296 0.34314 0.34403 0.34819 0.35943 0.36546 0.43062 0.52780 0.53216 1.02869 RFO step: Lambda=-3.59327166D-07. 1 2 3 0.00217665 0.00000284 0.00000000 0.00000243 0.00000131 0.00000131 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 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 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 2.82597 1.87488 2.76842 1.87208 2.92977 2.92876 2.80286 2.91508 2.09400 2.09389 2.91696 2.08841 2.09310 2.08628 2.08809 2.08779 2.09199 2.09128 2.08920 2.33292 2.78175 2.93407 2.09812 2.09611 2.08145 2.09988 1.88551 1.90512 1.82437 1.90099 1.91335 1.93490 1.96666 1.92047 2.00126 1.88958 1.86412 1.91882 1.91092 1.87444 1.95421 1.89640 1.90753 1.92445 1.91527 1.86364 1.90355 1.93652 1.93748 1.89766 1.90200 1.88592 1.94193 1.93889 1.94164 1.87839 1.88055 1.87956 1.97991 1.91730 1.91679 1.90490 1.88518 1.85537 1.97794 1.82491 1.93892 1.92279 1.89689 1.90051 3.18994 3.15214 3.11949 3.11015 -2.98100 1.23334 -0.86882 1.00591 3.10022 -1.13561 1.08753 -3.04639 -1.03266 3.13316 -1.00076 1.01297 -0.98891 1.16035 -3.10910 0.98291 -1.10700 3.07879 -1.01518 -3.10509 1.08070 3.08069 0.99077 -1.10662 0.43651 2.55701 -1.67100 2.46960 -1.69308 0.36209 -1.62865 0.49185 2.54702 -3.11103 -0.98123 1.04628 1.03868 -3.11471 -1.08720 -1.01664 1.11316 3.14067 -1.04805 1.04438 3.13811 3.12147 -1.06928 1.02444 1.07338 -3.11737 -1.02364 1.06940 -0.96821 -3.04917 -1.07461 -3.11222 1.09001 -3.08477 1.16080 -0.92015 -0.00024 0.00008 -0.00002 0.00010 0.00007 0.00006 0.00013 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00016 0.00000 0.00007 -0.00001 0.00003 0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00005 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00009 -0.00005 0.00000 -0.00001 -0.00006 0.00002 0.00002 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00012 0.00000 0.00013 0.00008 -0.00003 0.00008 -0.00002 0.00011 0.00005 0.00002 0.00004 0.00008 0.00007 0.00005 0.00003 0.00007 0.00007 0.00007 0.00012 0.00006 -0.00002 0.00009 0.00001 0.00012 0.00010 0.00012 0.00011 0.00011 -0.00003 0.00003 0.00008 -0.00005 -0.00013 -0.00004 -0.00001 -0.00002 -0.00001 0.00008 0.00000 -0.00009 -0.00005 -0.00001 0.00009 0.00002 0.00003 -0.00017 -0.00008 -0.00011 0.00016 0.00011 0.00009 -0.00002 -0.00004 -0.00007 0.00002 0.00006 0.00005 -0.00003 0.00011 -0.00002 0.00018 -0.00030 0.00006 0.00001 0.00017 -0.00001 0.00016 -0.00035 0.00003 0.00019 0.00062 -0.00027 -0.00059 0.00174 0.00160 0.00176 -0.00094 -0.00062 -0.00049 0.00098 0.00094 0.00092 0.00105 0.00101 0.00099 0.00091 0.00086 0.00084 -0.00012 -0.00016 -0.00015 -0.00028 -0.00032 -0.00032 -0.00018 -0.00022 -0.00022 0.00099 0.00096 0.00148 0.00114 0.00111 0.00163 0.00135 0.00132 0.00184 -0.00014 -0.00011 -0.00010 -0.00009 -0.00006 -0.00005 -0.00013 -0.00010 -0.00010 0.00002 0.00001 0.00001 0.00007 0.00006 0.00006 -0.00004 -0.00004 -0.00005 0.00005 -0.00028 -0.00020 -0.00021 -0.00054 -0.00046 -0.00021 -0.00055 -0.00047 -0.00084 0.00001 -0.00020 0.00004 0.00013 0.00027 0.00039 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00009 -0.00005 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00022 -0.00013 0.00006 -0.00010 0.00012 0.00021 -0.00026 0.00004 0.00032 0.00023 -0.00002 -0.00027 -0.00025 -0.00015 -0.00012 0.00004 0.00004 0.00019 0.00001 0.00003 -0.00003 -0.00009 0.00007 0.00003 -0.00002 0.00004 -0.00017 -0.00017 0.00017 0.00006 0.00008 -0.00009 -0.00006 0.00009 0.00000 0.00004 0.00002 0.00020 0.00002 0.00003 -0.00006 -0.00025 0.00005 0.00047 -0.00047 0.00022 -0.00027 0.00004 -0.00003 0.00004 -0.00001 0.00012 0.00057 0.00036 0.00021 0.00018 -0.00054 -0.00091 -0.00110 0.00035 0.00021 0.00018 0.00074 0.00060 0.00057 0.00019 0.00005 0.00002 -0.00024 -0.00037 -0.00025 -0.00046 -0.00059 -0.00047 0.00009 -0.00004 0.00008 0.00202 0.00213 0.00204 0.00218 0.00229 0.00220 0.00158 0.00169 0.00160 -0.00012 -0.00003 -0.00012 0.00012 0.00021 0.00012 -0.00003 0.00006 -0.00004 0.00005 -0.00005 0.00000 0.00002 -0.00008 -0.00003 -0.00002 -0.00011 -0.00007 -0.00075 -0.00028 -0.00010 -0.00086 -0.00040 -0.00022 -0.00076 -0.00029 -0.00011 -0.00087 0.00013 -0.00020 0.00017 0.00021 0.00024 0.00047 -0.00002 0.00008 0.00006 0.00003 0.00000 0.00008 0.00004 -0.00004 -0.00001 0.00004 0.00005 0.00005 0.00017 0.00009 0.00020 -0.00004 0.00007 0.00003 0.00021 0.00032 -0.00015 0.00015 0.00029 0.00026 0.00006 -0.00032 -0.00038 -0.00019 -0.00014 0.00001 0.00004 0.00027 0.00001 -0.00005 -0.00008 -0.00010 0.00017 0.00006 0.00001 -0.00013 -0.00025 -0.00028 0.00033 0.00017 0.00018 -0.00010 -0.00010 0.00002 0.00002 0.00009 0.00007 0.00017 0.00013 0.00001 0.00011 -0.00054 0.00011 0.00049 -0.00029 0.00022 -0.00010 -0.00031 0.00000 0.00024 0.00062 -0.00015 -0.00002 0.00210 0.00181 0.00193 -0.00148 -0.00153 -0.00159 0.00134 0.00115 0.00110 0.00179 0.00160 0.00156 0.00110 0.00091 0.00087 -0.00036 -0.00053 -0.00041 -0.00074 -0.00091 -0.00079 -0.00009 -0.00026 -0.00014 0.00300 0.00309 0.00352 0.00331 0.00340 0.00383 0.00293 0.00302 0.00344 -0.00026 -0.00014 -0.00022 0.00003 0.00015 0.00006 -0.00017 -0.00005 -0.00014 0.00007 -0.00004 0.00000 0.00009 -0.00002 0.00003 -0.00005 -0.00016 -0.00011 -0.00070 -0.00056 -0.00031 -0.00107 -0.00094 -0.00068 -0.00097 -0.00084 -0.00058 2.82510 1.87501 2.76822 1.87225 2.92998 2.92900 2.80333 2.91506 2.09408 2.09395 2.91699 2.08842 2.09318 2.08632 2.08805 2.08778 2.09204 2.09133 2.08924 2.33309 2.78184 2.93427 2.09808 2.09618 2.08147 2.10009 1.88583 1.90497 1.82452 1.90127 1.91361 1.93496 1.96633 1.92009 2.00107 1.88944 1.86414 1.91886 1.91119 1.87445 1.95416 1.89632 1.90744 1.92461 1.91532 1.86365 1.90342 1.93627 1.93720 1.89799 1.90217 1.88610 1.94182 1.93879 1.94167 1.87842 1.88065 1.87963 1.98008 1.91744 1.91679 1.90502 1.88464 1.85548 1.97843 1.82462 1.93914 1.92269 1.89658 1.90051 3.19018 3.15275 3.11935 3.11013 -2.97891 1.23515 -0.86689 1.00444 3.09870 -1.13721 1.08887 -3.04524 -1.03155 3.13495 -0.99916 1.01453 -0.98781 1.16126 -3.10823 0.98255 -1.10754 3.07839 -1.01592 -3.10600 1.07992 3.08059 0.99051 -1.10676 0.43952 2.56010 -1.66748 2.47292 -1.68968 0.36592 -1.62572 0.49486 2.55047 -3.11128 -0.98137 1.04606 1.03871 -3.11456 -1.08714 -1.01680 1.11311 3.14053 -1.04799 1.04434 3.13811 3.12156 -1.06929 1.02447 1.07333 -3.11752 -1.02376 1.06870 -0.96878 -3.04948 -1.07568 -3.11316 1.08933 -3.08574 1.15997 -0.92073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000037 0.009848 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.898386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 11 11 3 22 11 27 4 6 8 5 12 13 7 14 15 16 17 18 19 20 21 10 10 11 23 24 25 26 1.4954 0.9921 1.465 0.9907 1.5504 1.5498 1.4832 1.5426 1.1081 1.108 1.5436 1.1051 1.1076 1.104 1.105 1.1048 1.107 1.1067 1.1056 1.2345 1.472 1.5526 1.1103 1.1092 1.1015 1.1112 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 11 1 1 1 4 4 6 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 16 16 17 5 5 5 19 19 20 10 10 10 11 11 23 2 2 2 9 9 25 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 9 9 9 9 9 9 11 11 11 11 11 11 22 27 4 6 8 6 8 8 5 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 23 24 23 24 24 9 25 26 25 26 26 108.0319 109.1555 104.5285 108.9184 109.6268 110.8617 112.6811 110.0347 114.6638 108.2649 106.8063 109.9406 109.4879 107.3975 111.9679 108.6556 109.2936 110.2628 109.7367 106.7787 109.0656 110.9543 111.0093 108.7277 108.9766 108.0555 111.2641 111.0902 111.248 107.6241 107.7478 107.6908 113.4407 109.8532 109.8238 109.143 108.0131 106.3046 113.3277 104.5598 111.0919 110.1678 108.6839 108.8912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A45 A46 A47 3 8 3 8 10 8 10 9 10 15 15 15 -1 -1 -2 182.7698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6041 178.7339 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 22 22 22 27 27 27 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 6 6 6 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 10 10 10 23 23 23 24 24 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 4 6 8 9 25 26 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 11 23 24 11 23 24 11 23 24 7 14 15 7 14 15 7 14 15 19 20 21 19 20 21 19 20 21 2 25 26 2 25 26 2 25 -170.799 70.6654 -49.7798 57.6346 177.6298 -65.0659 62.3109 -174.5453 -59.1668 179.5169 -57.3393 58.0392 -56.6605 66.4832 -178.1383 56.3166 -63.4266 176.4018 -58.1654 -177.9086 61.9198 176.5103 56.7671 -63.4045 25.0104 146.506 -95.741 141.4979 -97.0065 20.7465 -93.3149 28.1807 145.9337 -178.2486 -56.2205 59.9475 59.5119 -178.4599 -62.2919 -58.2491 63.7791 179.9471 -60.0491 59.8388 179.8002 178.847 -61.2651 58.6963 61.5003 -178.6119 -58.6505 61.272 -55.4744 -174.7043 -61.5706 -178.317 62.4531 -176.7445 66.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:7,6,5,10,9,4,8,11,3,2,1/CRV:4.2,7.2/rA:27OOCCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;;s8s9;s2s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s9;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.996532 0.000000 1.427449 4.854306 0.000000 2.426979 6.117684 1.542955 0.000000 2.982176 6.386074 2.582583 1.535428 0.000000 2.392287 5.283355 1.531957 2.520393 3.915757 0.000000 4.369808 7.821941 3.920542 2.523640 1.521633 5.041918 0.000000 2.358138 3.650545 1.474175 2.489742 3.038811 2.453866 4.439041 0.000000 4.790685 2.407407 4.145545 4.920115 4.991675 4.879623 6.213903 2.671418 0.000000 3.409571 2.860305 2.675301 3.539599 3.811645 3.499089 5.142725 1.201139 1.470295 0.000000 5.163849 1.422459 4.904013 5.897593 5.880759 5.644015 7.214246 3.522099 1.522404 2.472470 0.000000 3.372951 6.371605 2.176059 1.098150 2.158433 2.750458 2.737217 2.763851 4.903515 3.638558 6.091280 0.000000 2.673021 6.982669 2.163220 1.098246 2.144335 2.727400 2.723763 3.425301 5.966870 4.549553 6.876415 1.766759 0.000000 2.659849 6.441826 2.824049 2.171361 1.095862 4.223208 2.144652 3.389549 5.370037 4.188229 6.006428 3.069508 2.494619 0.000000 3.369228 5.780979 2.846078 2.177213 1.095261 4.256464 2.138166 2.729353 4.159818 3.181752 5.090323 2.519200 3.063242 1.765001 0.000000 2.647770 6.262370 2.177059 2.775492 4.207243 1.096044 5.162352 3.411800 5.939247 4.526679 6.659931 3.110142 2.526424 4.407265 4.783598 0.000000 2.659377 4.728543 2.183037 3.486424 4.750375 1.097010 5.998580 2.711312 4.812092 3.561196 5.346293 3.768198 3.735955 4.930091 4.973462 1.756267 0.000000 3.360190 5.564057 2.189637 2.789092 4.238773 1.095594 5.196133 2.746129 4.868635 3.608722 5.845519 2.566629 3.095223 4.782306 4.478373 1.778630 1.773040 0.000000 4.976992 8.027817 4.233387 2.783930 2.169649 5.188082 1.094636 4.613942 6.204502 5.220904 7.374963 2.543735 3.090459 3.063981 2.495022 5.379871 6.190806 5.108943 0.000000 4.530301 8.524858 4.224592 2.783419 2.169894 5.167716 1.094729 5.040513 7.082248 5.897202 8.043158 3.095824 2.528442 2.501268 3.059260 5.053221 6.163377 5.385477 1.774980 0.000000 5.018192 8.209022 4.733257 3.475719 2.160194 5.983500 1.094594 5.080958 6.558443 5.638884 7.466022 3.742789 3.726677 2.470603 2.461834 6.146147 6.880736 6.185798 1.771987 1.771886 0.000000 0.972650 4.458041 1.963820 3.271738 3.885503 2.517880 5.314058 2.542027 4.709664 3.431538 4.864093 4.106933 3.543597 3.558685 4.129123 2.862642 2.357371 3.535624 5.882791 5.501792 5.939937 0.000000 5.437826 2.674708 4.620024 5.411096 5.696875 5.056441 6.853483 3.197747 1.096378 2.096003 2.152949 5.216033 6.437020 6.190501 4.916109 6.149691 4.926049 4.847143 6.706263 7.699603 7.289050 5.305873 0.000000 5.311158 3.351197 4.635907 5.110209 4.908639 5.547177 5.961368 3.215585 1.095222 2.113331 2.153346 5.028437 6.198955 5.350437 3.931863 6.570453 5.645110 5.485415 5.890834 6.927382 6.165388 5.388680 1.767712 0.000000 4.887443 2.044313 4.873627 5.801034 5.564293 5.830531 6.905552 3.617635 2.172928 2.752938 1.094928 6.156526 6.742591 5.521809 4.785163 6.765566 5.595910 6.188180 7.206155 7.722162 7.042917 4.634792 3.072240 2.513724 0.000000 6.256031 2.054337 5.959312 6.892530 6.813843 6.662209 8.077261 4.543438 2.170107 3.423751 1.094455 7.010316 7.900025 6.973779 5.947532 7.699228 6.346300 6.782637 8.177027 8.960022 8.263739 5.951791 2.491010 2.498902 1.775058 0.000000 5.524742 0.972396 5.188850 6.447245 6.863157 5.398849 8.258467 3.968126 2.560737 3.138047 1.949786 6.559894 7.318901 7.039668 6.256861 6.414351 4.799948 5.517029 8.353813 8.964831 8.715728 4.987479 2.404934 3.552469 2.843612 2.297041 0.000000 1.5551637 0.4998266 0.4264460 -9.89549 -9.88529 -9.88450 -9.88138 -9.87134 -9.86745 -0.94812 -0.94419 -0.73421 -0.72057 -0.68475 -0.65120 -0.61336 -0.58728 -0.54970 -0.51501 -0.48731 -0.46630 -0.42914 -0.41039 -0.40592 -0.40012 -0.39294 -0.38144 -0.35289 -0.34930 -0.34467 -0.33438 -0.32533 -0.29872 -0.28335 -0.27901 -0.27367 -0.26738 -0.23651 -0.22572 -0.21795 -0.20995 0.01260 0.03197 0.04770 0.06906 0.09185 0.10019 0.11399 0.12306 0.12827 0.13601 0.13973 0.14910 0.15343 0.15709 0.17382 0.17648 0.17846 0.19199 0.19805 0.19955 0.20838 0.21120 0.21560 0.22752 0.23669 0.24065 0.25021 0.26248 0.27116 0.27637 0.28939 0.28998 0.30693 0.32101 0.33559 0.34785 0.34970 0.35527 0.37797 0.38934 0.39721 0.41114 0.42569 0.44385 0.44963 0.46369 0.50273 0.50988 0.53328 0.56552 0.59440 0.60984 0.65944 0.66838 0.69668 0.72088 0.75993 0.79363 0.83347 0.85529 0.86214 0.88305 0.88850 0.92274 0.94377 0.96717 0.97937 1.01014 1.02356 1.02764 1.05433 1.06669 1.08880 1.09972 1.10371 1.11278 1.12090 1.13727 1.15953 1.20683 1.23048 1.26540 1.27835 1.30499 1.32552 1.44350 1.63705 1.75616 22.38024 22.51614 22.55418 22.60383 22.63803 22.65451 22.67878 22.69672 22.91309 41.48312 41.56040 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 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 -18.75786 -18.74961 -9.96915 -9.94725 -9.92263 -9.89549 -9.88529 -9.88450 -9.88138 -9.87134 -9.86745 -0.94812 -0.94419 -0.73421 -0.72057 -0.68475 -0.65120 -0.61336 -0.58728 -0.54970 -0.51501 -0.48731 -0.46630 -0.42914 -0.41039 -0.40592 -0.40012 -0.39294 -0.38144 -0.35289 -0.34930 -0.34467 -0.33438 -0.32533 -0.29872 -0.28335 -0.27901 -0.27367 -0.26738 -0.23651 -0.22572 -0.21795 -0.20995 0.01260 0.03197 0.04770 0.06906 0.09185 0.10019 0.11399 0.12306 0.12827 0.13601 0.13973 0.14910 0.15343 0.15709 0.17382 0.17648 0.17846 0.19199 0.19805 0.19955 0.20838 0.21120 0.21560 0.22752 0.23669 0.24065 0.25021 0.26248 0.27116 0.27637 0.28939 0.28998 0.30693 0.32101 0.33559 0.34785 0.34970 0.35527 0.37797 0.38934 0.39721 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-0.13117 0.73082 -0.46272 0.04163 0.22933 -0.18308 -0.10389 -0.03963 -0.30769 0.09844 -0.09220 0.53270 -0.02591 -0.00390 -0.01830 0.01916 -0.05676 -0.14877 0.09843 0.02827 0.26688 -0.07231 -0.00874 -0.01634 -0.01776 -0.01527 0.02030 0.01579 0.01191 0.00305 -0.03329 -0.03528 -0.00426 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 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|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 1.13228 0.85948 0.94061 0.91985 1.17985 1.23661 1.05128 0.38148 0.42996 0.31048 1.13229 0.85954 0.94580 0.88948 1.30694 1.03074 1.12700 0.48985 0.28330 0.34447 1.17440 0.81393 0.74947 0.47620 0.89655 0.90179 0.74928 0.10922 -0.00205 -0.07057 1.17428 0.81414 0.72773 0.62748 0.87226 0.88784 0.91133 0.11945 0.08563 0.17129 1.17423 0.81426 0.72379 0.60186 0.89234 0.87163 0.91697 0.10942 0.09682 0.18357 1.17423 0.81422 0.72872 0.69068 0.93105 0.87822 0.91693 0.22662 0.16993 0.22662 1.17422 0.81433 0.72625 0.67242 0.89205 0.91263 0.91767 0.16524 0.20745 0.21888 1.17447 0.81363 0.74638 0.30447 0.91913 0.85168 0.81389 0.04655 0.11372 0.22698 1.17422 0.81419 0.73188 0.62357 0.86993 0.92819 0.91432 0.09691 0.25333 0.14146 1.17447 0.81373 0.74345 0.31610 0.91418 0.84905 0.80755 0.04684 0.14181 0.18133 1.17435 0.81428 0.74577 0.58243 0.92751 0.73928 0.94470 0.16769 0.04594 0.17696 0.51550 0.28765 0.51541 0.27924 0.51611 0.24638 0.51870 0.26826 0.51234 0.25062 0.51415 0.26998 0.51297 0.26469 0.51620 0.27776 0.51578 0.27326 0.51597 0.26449 0.49596 0.15950 0.51415 0.24633 0.51143 0.25155 0.51831 0.24942 0.52334 0.27853 0.50015 0.16534 1.7636 0.7076 -2.6716 3.2785 -63.1317 -63.2152 -69.5107 4.4765 -4.6020 1.7030 2.1542 2.0706 -4.2248 4.4765 -4.6020 1.7030 44.3861 -11.5349 2.1382 14.5988 12.2636 -33.7255 10.0153 -0.3933 4.6848 1.3662 -2449.9954 -755.0923 -267.6958 78.1585 -141.1337 18.6632 -20.9846 5.0093 -12.3621 -546.0342 -480.7764 -170.4551 34.3775 -1.3168 0.4784 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 0 140.0951 AuxInfo=1/0/N:7,6,5,10,9,4,8,11,3,2,1/CRV:4.2,7.2/rA:27OOCCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;;s8s9;s2s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s9;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227146 0.000000 1.495437 5.032078 0.000000 2.408983 6.355399 1.550365 0.000000 2.962394 6.664683 2.603693 1.542595 0.000000 2.478145 5.390756 1.549833 2.552834 3.957703 0.000000 4.342875 8.150480 3.965155 2.558079 1.543589 5.108563 0.000000 2.434396 3.862274 1.483208 2.525258 3.062689 2.485343 4.505011 0.000000 4.868153 2.521568 4.187513 5.043570 5.117974 4.914715 6.417476 2.706315 0.000000 3.502625 3.045734 2.716794 3.635775 3.898784 3.543593 5.285484 1.234531 1.472041 0.000000 5.264376 1.464986 4.972932 6.046171 6.065017 5.671791 7.466327 3.602852 1.552641 2.529028 0.000000 3.376579 6.636257 2.169878 1.108099 2.184814 2.749589 2.803732 2.815975 5.082888 3.769258 6.288107 0.000000 2.586639 7.165253 2.150528 1.108037 2.178941 2.732298 2.786595 3.444731 6.069306 4.627067 6.983864 1.786018 0.000000 2.574528 6.627306 2.812142 2.166008 1.105141 4.240760 2.187599 3.348715 5.393202 4.189936 6.085385 3.087590 2.520839 0.000000 3.386155 6.085376 2.851913 2.176122 1.107622 4.275410 2.182711 2.732531 4.286119 3.253553 5.304723 2.528489 3.091642 1.776201 0.000000 2.681463 6.363045 2.176845 2.767150 4.216648 1.104014 5.183691 3.432594 5.974566 4.568873 6.683143 3.065566 2.482801 4.408782 4.778777 0.000000 2.768427 4.759560 2.201777 3.519521 4.791662 1.104972 6.065857 2.729157 4.788371 3.566165 5.302438 3.776475 3.738055 4.937034 4.993223 1.795316 0.000000 3.447604 5.689113 2.202352 2.827733 4.275980 1.104811 5.268206 2.782272 4.931131 3.666659 5.900312 2.567735 3.126065 4.800043 4.479968 1.797976 1.788380 0.000000 4.983985 8.415112 4.292056 2.828147 2.201739 5.261522 1.107036 4.719044 6.486160 5.419950 7.700878 2.620313 3.153486 3.113941 2.550124 5.397771 6.271486 5.186795 0.000000 4.472862 8.820677 4.269883 2.823668 2.199256 5.239017 1.106658 5.106187 7.271983 6.034935 8.263505 3.169612 2.596848 2.552489 3.109419 5.077278 6.232459 5.473055 1.786638 0.000000 5.009020 8.563149 4.794071 3.523277 2.200414 6.064634 1.105555 5.153267 6.767653 5.783642 7.742145 3.819332 3.802759 2.537982 2.530876 6.185721 6.962111 6.266937 1.787157 1.786203 0.000000 0.992141 4.529911 2.034506 3.277234 3.809879 2.727059 5.257485 2.536349 4.621432 3.391493 4.759995 4.145068 3.529917 3.385358 4.045806 3.071972 2.607714 3.734734 5.878773 5.446579 5.866783 0.000000 5.566509 2.792951 4.689865 5.546160 5.815947 5.129457 7.045868 3.261770 1.110277 2.123612 2.184950 5.395099 6.561118 6.222298 5.010695 6.228595 4.952800 4.939355 6.968522 7.892698 7.478136 5.320229 0.000000 5.383028 3.447492 4.705497 5.278154 5.064478 5.628170 6.213837 3.259382 1.109212 2.122433 2.169372 5.275913 6.357487 5.386913 4.083373 6.650648 5.660618 5.604230 6.241734 7.168859 6.412137 5.269078 1.776108 0.000000 4.892322 2.042224 4.879302 5.903764 5.733105 5.784193 7.147024 3.638390 2.191602 2.765918 1.101454 6.317377 6.793371 5.576325 5.015221 6.706785 5.467915 6.180353 7.525391 7.914298 7.326747 4.378744 3.100153 2.547481 0.000000 6.356043 2.133687 6.028105 7.024819 6.954855 6.717922 8.286768 4.614929 2.179650 3.461827 1.111209 7.196984 8.001208 7.008717 6.105203 7.750560 6.348223 6.865982 8.467873 9.146495 8.484658 5.863023 2.520349 2.438329 1.800151 0.000000 5.757030 0.990660 5.354352 6.672335 7.123009 5.497155 8.572673 4.171465 2.695076 3.319761 2.019909 6.809094 7.492741 7.211009 6.532552 6.509232 4.827497 5.630382 8.726063 9.251746 9.053357 5.103461 2.551486 3.676264 2.877175 2.434835 0.000000 1.5742501 0.4676415 0.4055687 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4518 LenP2D= 15195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.11D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.942979609752 -502.026141197979 -0.083161588227 -502.234924533166 -0.208783335187 -502.245820437492 -0.010895904326 -502.249344384532 -0.003523947040 -502.251419881903 -0.002075497371 -502.251474448809 -0.000054566905 -502.251476338314 -0.000001889505 -502.251231663848 0.000244674466 -502.251231894510 -0.000000230662 -502.251231898739 -0.000000004228 -502.251231948560 -0.000000049822 -502.251231949333 -0.000000000772 -502.251231949416 -0.000000000083 -502.251231949473 -0.000000000058 -502.251231949467 0.000000000007 -502.251231949 16 5.003913825765e+02 -2.395180912782e+03 7.809409364281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93844425e-01 2.78409151e-01 -1.05108722e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 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 -0.022428443 0.004573134 0.030920136 0.002616378 -0.023371615 0.020351109 0.004297986 0.001338318 -0.026930095 0.000308673 0.004299826 0.011297147 -0.000181133 -0.001690281 -0.000077971 -0.000294640 -0.007222930 -0.008084931 -0.002300926 0.002997712 0.000707634 -0.047961641 -0.025650391 0.004420367 -0.011174118 0.000545080 -0.000037729 0.050414004 0.035416955 -0.011668692 0.001899563 0.012182295 0.001565941 0.002817177 -0.000704182 -0.005764732 -0.003621760 -0.006304539 0.001033499 0.002654997 -0.003342802 0.005548526 0.008012048 0.001846696 -0.000681625 -0.006789143 -0.000317170 0.001809693 0.006910049 -0.001753030 0.000529474 0.000550736 0.000769166 -0.005663150 -0.001380357 0.002244528 -0.007580871 -0.006958860 -0.003237338 0.000542897 -0.002453895 0.006528665 0.002858557 0.012462834 -0.008247036 0.005747702 0.004521526 -0.000299608 -0.007805410 -0.002029040 0.008080470 -0.001901913 -0.002559580 -0.001569475 0.003979797 0.006327609 0.012041359 -0.002527958 0.006339955 -0.009153805 -0.012587400 0.050414004 0.012222212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.263702153871 -502.263740993328 -0.000038839457 -502.263740062126 0.000000931202 -502.263533848290 0.000206213836 -502.263533922235 -0.000000073945 -502.263533977081 -0.000000054846 -502.263534142769 -0.000000165688 -502.263534160870 -0.000000018102 -502.263534161135 -0.000000000265 -502.263534161165 -0.000000000030 -502.263534161155 0.000000000010 -502.263534161 11 4.996331550769e+02 -2.372581362303e+03 7.701144844314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.764292 -18.751953 -9.974950 -9.955964 -9.932323 -9.907680 -9.898873 -9.887535 -9.886127 -9.876032 -9.872669 -0.931849 -0.919240 -0.732466 -0.719155 -0.679988 -0.648997 -0.609207 -0.587371 -0.545361 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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 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|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 1.13240 0.85939 0.94691 0.93540 1.12058 1.29362 1.00772 0.35823 0.49625 0.31114 1.13237 0.85948 0.94929 0.90295 1.30172 1.02180 1.10902 0.49931 0.30618 0.34526 1.17450 0.81390 0.74756 0.51187 0.88895 0.89093 0.72440 0.09138 0.01032 -0.04665 1.17432 0.81415 0.72760 0.63251 0.86124 0.88632 0.90803 0.11287 0.08845 0.16995 1.17428 0.81428 0.72283 0.61554 0.88022 0.86433 0.91621 0.10032 0.09376 0.18594 1.17427 0.81425 0.72783 0.69764 0.93053 0.86861 0.90745 0.23087 0.16295 0.20773 1.17426 0.81436 0.72449 0.68752 0.88035 0.90693 0.91137 0.16401 0.21350 0.22252 1.17450 0.81372 0.74783 0.33730 0.90917 0.83656 0.80679 0.03970 0.11927 0.23326 1.17425 0.81423 0.72881 0.64292 0.85909 0.92148 0.90946 0.09250 0.22867 0.15167 1.17451 0.81380 0.74712 0.34436 0.90521 0.84159 0.79339 0.03878 0.15281 0.18747 1.17444 0.81429 0.74422 0.60649 0.90691 0.72653 0.93710 0.16519 0.05292 0.17566 0.51207 0.30015 0.51115 0.28335 0.51136 0.25250 0.51367 0.28092 0.50869 0.25890 0.50993 0.27098 0.50891 0.27471 0.51124 0.28401 0.51094 0.27874 0.51142 0.27213 0.48742 0.17159 0.50766 0.25545 0.50546 0.25893 0.51497 0.25578 0.51528 0.29023 0.49048 0.17622 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 O O 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 -0.461637 -0.427389 0.192833 -0.375443 -0.367705 -0.722126 -0.699313 -0.018111 -0.523075 0.000973 -0.303760 0.187778 0.205503 0.236131 0.205414 0.232409 0.219093 0.216381 0.204744 0.210323 0.216449 0.340989 0.236890 0.235610 0.229250 0.194490 0.333300 0.00000 7.81778678e-01 3.91416032e-01 -1.00767050e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9871 0.9949 -2.5612 3.3909 -63.9389 -64.9216 -68.9036 4.8056 -4.5273 2.1810 1.9825 0.9998 -2.9823 4.8056 -4.5273 2.1810 40.4170 -7.5674 5.7345 14.9277 14.9734 -37.2748 11.3712 -1.3249 2.4356 1.9572 -2647.9638 -751.6668 -269.4869 103.7137 -159.3234 35.6870 -15.5006 6.6081 -15.3418 -566.9968 -509.5979 -172.3290 38.8731 -3.2096 5.8207 0 -502.2635342 3.78E-9 7.057E-5 1.4739369,0.7433161,-2.217253,3.5728488,-3.3659504,1.6215346 C01 [X(C9H16O2)] 0.7817787 0.391416 -1.0076705 @ -0.000055391 0.000092815 -0.000265415 -0.000012542 0.000053777 0.000157578 -0.000072619 -0.000149074 0.000372016 -0.000096774 0.000073114 0.000012707 -0.000017704 0.000003989 0.000011797 0.000042865 -0.000141767 -0.000059622 0.000003165 0.000009629 -0.000017772 -0.000037048 -0.000006963 -0.000036204 -0.000059206 -0.000067611 -0.000084815 0.000114514 0.000120182 -0.000023949 0.000038301 -0.000055323 0.000007386 0.000014672 -0.000016560 -0.000024708 -0.000005639 -0.000036014 -0.000003095 0.000015548 -0.000011479 -0.000018231 0.000028908 0.000003809 -0.000018474 -0.000013064 0.000016089 0.000018186 0.000017092 0.000044805 0.000016528 0.000004243 0.000027362 0.000015577 -0.000000368 -0.000015428 -0.000029660 -0.000009111 -0.000025200 -0.000007166 -0.000006341 0.000003657 -0.000007544 0.000067024 -0.000021145 0.000048497 -0.000000980 0.000017824 0.000007564 0.000022019 0.000038642 0.000034358 -0.000021045 -0.000014392 0.000004976 0.000022744 0.000066531 -0.000024728 0.000016737 -0.000011270 -0.000085788 140.0951 AuxInfo=1/0/N:7,6,5,10,9,4,8,11,3,2,1/CRV:4.2,7.2/rA:27OOCCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;;s8s9;s2s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s9;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000015261 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:7,6,5,10,9,4,8,11,3,2,1/CRV:4.2,7.2/rA:27OOCCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;;s8s9;s2s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s9;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27973.inp" -scrdir="/scratch/" chk=000015261-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015261 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 16 16 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 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 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 (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| 0.000439 0.000078 0.093557 0.024058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.604075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.5701600082 142 328 142 43 43 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 27 27 27 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 0 140.0951 AuxInfo=1/0/N:7,6,5,10,9,4,8,11,3,2,1/CRV:4.2,7.2/rA:27OOCCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;;s8s9;s2s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s9;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.227147 0.000000 1.495437 5.032078 0.000000 2.408983 6.355400 1.550365 0.000000 2.962394 6.664684 2.603694 1.542595 0.000000 2.478145 5.390757 1.549834 2.552834 3.957703 0.000000 4.342875 8.150481 3.965156 2.558079 1.543588 5.108563 0.000000 2.434396 3.862274 1.483208 2.525258 3.062690 2.485343 4.505011 0.000000 4.868153 2.521568 4.187513 5.043571 5.117975 4.914715 6.417477 2.706315 0.000000 3.502626 3.045734 2.716794 3.635776 3.898784 3.543594 5.285485 1.234531 1.472041 0.000000 5.264376 1.464986 4.972931 6.046172 6.065018 5.671791 7.466328 3.602853 1.552640 2.529028 0.000000 3.376578 6.636258 2.169878 1.108099 2.184814 2.749589 2.803732 2.815975 5.082889 3.769258 6.288107 0.000000 2.586638 7.165253 2.150528 1.108036 2.178941 2.732297 2.786595 3.444730 6.069306 4.627068 6.983864 1.786018 0.000000 2.574528 6.627306 2.812142 2.166008 1.105141 4.240760 2.187599 3.348715 5.393202 4.189936 6.085385 3.087590 2.520839 0.000000 3.386155 6.085376 2.851913 2.176122 1.107623 4.275410 2.182711 2.732531 4.286120 3.253553 5.304724 2.528489 3.091642 1.776201 0.000000 2.681463 6.363045 2.176845 2.767150 4.216648 1.104013 5.183690 3.432594 5.974566 4.568874 6.683143 3.065566 2.482800 4.408782 4.778777 0.000000 2.768428 4.759560 2.201778 3.519521 4.791663 1.104973 6.065858 2.729157 4.788372 3.566166 5.302439 3.776475 3.738055 4.937035 4.993224 1.795317 0.000000 3.447604 5.689113 2.202353 2.827734 4.275981 1.104811 5.268207 2.782273 4.931132 3.666660 5.900313 2.567735 3.126064 4.800044 4.479969 1.797976 1.788381 0.000000 4.983985 8.415112 4.292056 2.828147 2.201738 5.261522 1.107036 4.719044 6.486160 5.419950 7.700878 2.620313 3.153485 3.113941 2.550124 5.397771 6.271486 5.186795 0.000000 4.472862 8.820677 4.269884 2.823668 2.199256 5.239017 1.106658 5.106188 7.271983 6.034935 8.263506 3.169612 2.596849 2.552489 3.109420 5.077278 6.232460 5.473056 1.786637 0.000000 5.009020 8.563149 4.794071 3.523277 2.200414 6.064634 1.105555 5.153268 6.767653 5.783642 7.742145 3.819332 3.802760 2.537982 2.530877 6.185721 6.962112 6.266938 1.787157 1.786203 0.000000 0.992141 4.529911 2.034506 3.277233 3.809879 2.727059 5.257485 2.536349 4.621433 3.391493 4.759996 4.145068 3.529916 3.385357 4.045806 3.071972 2.607715 3.734735 5.878772 5.446579 5.866782 0.000000 5.566509 2.792951 4.689865 5.546161 5.815948 5.129458 7.045869 3.261770 1.110278 2.123612 2.184950 5.395100 6.561118 6.222299 5.010695 6.228596 4.952800 4.939356 6.968523 7.892699 7.478137 5.320230 0.000000 5.383028 3.447492 4.705497 5.278154 5.064478 5.628170 6.213837 3.259382 1.109212 2.122432 2.169373 5.275914 6.357487 5.386913 4.083373 6.650648 5.660618 5.604231 6.241735 7.168859 6.412137 5.269078 1.776109 0.000000 4.892322 2.042225 4.879301 5.903764 5.733105 5.784193 7.147025 3.638390 2.191601 2.765918 1.101454 6.317377 6.793371 5.576325 5.015221 6.706785 5.467916 6.180354 7.525391 7.914298 7.326747 4.378744 3.100153 2.547481 0.000000 6.356044 2.133688 6.028105 7.024819 6.954856 6.717922 8.286768 4.614929 2.179649 3.461827 1.111209 7.196985 8.001208 7.008717 6.105203 7.750560 6.348223 6.865983 8.467873 9.146495 8.484658 5.863023 2.520349 2.438329 1.800151 0.000000 5.757031 0.990659 5.354352 6.672335 7.123009 5.497155 8.572674 4.171465 2.695076 3.319761 2.019908 6.809095 7.492740 7.211009 6.532552 6.509233 4.827497 5.630383 8.726063 9.251747 9.053357 5.103461 2.551485 3.676264 2.877175 2.434834 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:7,6,5,10,9,4,8,11,3,2,1/CRV:4.2,7.2/rA:27OOCCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;;s8s9;s2s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s9;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5742500 0.4676415 0.4055686 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= 4851 NPrTT= 24150 LenC2= 4518 LenP2D= 15195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.11D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -501.973929664098 -502.041491009961 -0.067561345864 -502.241276481025 -0.199785471063 -502.254490113664 -0.013213632639 -502.260262184145 -0.005772070481 -502.263588177678 -0.003325993532 -502.263694944139 -0.000106766461 -502.263697770643 -0.000002826504 -502.263581475992 0.000116294651 -502.263581674357 -0.000000198365 -502.263581685368 -0.000000011012 -502.263581738687 -0.000000053318 -502.263581745409 -0.000000006722 -502.263581746421 -0.000000001012 -502.263581746456 -0.000000000035 -502.263581746453 0.000000000003 -502.263581746 16 4.996329004914e+02 -2.372580965044e+03 7.701143227982e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016711. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.43D+02 4.47D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 7.80D+01 1.76D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 3.70D-01 7.76D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 6.11D-05 6.65D-04. 35 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 3.15D-09 4.53D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 1.84D-13 6.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.891 8.993 101.123 3.586 0.988 85.743 195.553 32.221 158.249 14.424 10.186 143.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.200S 2017-04-22T06:07:07.000+02:00 -18.76429 -18.75195 -9.97496 -9.95596 -9.93232 -9.90768 -9.89888 -9.88754 -9.88613 -9.87604 -9.87268 -0.93185 -0.91924 -0.73247 -0.71916 -0.67999 -0.64900 -0.60921 -0.58737 -0.54536 -0.51430 -0.47835 -0.46118 -0.42616 -0.40684 -0.39968 -0.38998 -0.38684 -0.37947 -0.35031 -0.34673 -0.34297 -0.33078 -0.32301 -0.29863 -0.28378 -0.28271 -0.27618 -0.27007 -0.23696 -0.22589 -0.22056 -0.21100 -0.00422 0.01829 0.03788 0.06290 0.08205 0.09740 0.10863 0.11713 0.12172 0.12572 0.13141 0.14297 0.14410 0.15477 0.16628 0.17007 0.17211 0.18604 0.18993 0.19326 0.20095 0.20452 0.20675 0.21938 0.22774 0.23652 0.24616 0.25699 0.26506 0.26835 0.28167 0.28801 0.30713 0.31814 0.32758 0.32977 0.34169 0.35059 0.37203 0.37854 0.38682 0.40333 0.41539 0.43365 0.44133 0.45499 0.49195 0.49888 0.52652 0.54886 0.58510 0.60905 0.65931 0.66760 0.69217 0.72438 0.74751 0.77807 0.82274 0.84574 0.85914 0.87734 0.88698 0.90736 0.91892 0.93960 0.96848 1.00521 1.00969 1.01836 1.04386 1.05287 1.07829 1.08401 1.08655 1.09651 1.10956 1.12012 1.15232 1.19462 1.22204 1.26004 1.26296 1.27589 1.32366 1.43947 1.61258 1.72374 22.36841 22.50895 22.54625 22.59824 22.62662 22.64755 22.66672 22.68858 22.87498 41.46920 41.53934 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 O O 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 -0.461596 -0.427394 0.192559 -0.375287 -0.367768 -0.722162 -0.699414 -0.017965 -0.523076 0.000898 -0.303742 0.187783 0.205503 0.236159 0.205441 0.232432 0.219106 0.216404 0.204774 0.210355 0.216472 0.340985 0.236890 0.235614 0.229241 0.194490 0.333300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.120612 -0.094095 0.192559 0.017999 0.073832 -0.054220 -0.067813 -0.017965 -0.050572 0.000898 0.119989 0.00000 -7.68385964e-01 -3.93689184e-01 -1.01693919e+00 1.28890538e+02 8.99339748e+00 1.01122639e+02 3.58593951e+00 9.87588705e-01 8.57427391e+01 -0.0010 -0.0002 0.0003 6.9547 8.4337 15.7103 22.5925 45.4279 71.5689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6543 45.3584 71.5588 73.7648 102.6134 123.6057 168.6503 188.0893 233.0714 238.7071 276.1669 299.0940 313.1018 320.8660 340.5005 353.0071 368.3309 407.0251 506.2283 564.1257 583.9976 635.9646 744.4255 803.7635 834.9285 867.6042 879.8167 916.9985 951.8262 989.7446 1019.7323 1035.0299 1043.4422 1068.4679 1091.2809 1111.8804 1138.8241 1140.7642 1201.2469 1229.5103 1241.6764 1286.1135 1301.4622 1316.2838 1323.0689 1342.6514 1355.7925 1379.8255 1380.9750 1387.2173 1446.3965 1447.5093 1462.7755 1468.2869 1470.7137 1476.0482 1478.9463 1486.6145 2271.6837 2953.3862 2966.6088 2968.9688 2979.9262 2984.2503 2991.7062 3009.4763 3032.1698 3049.2717 3069.7215 3075.4871 3083.4091 3094.5027 3094.8517 3549.6018 3560.5295 4.2113 4.0920 3.2793 2.0421 2.8191 2.7982 2.4152 2.8078 1.0699 1.1242 2.8169 1.1385 1.6026 2.2468 2.9399 2.9533 2.8713 4.4773 3.3873 5.0997 4.0799 2.8969 1.2070 2.6309 2.5295 1.7484 1.5107 2.0044 1.8529 1.9610 2.0075 2.0515 2.0464 2.8690 1.8888 1.9577 2.0960 1.1906 2.2282 1.1489 1.3511 1.2957 1.2598 1.3338 1.6188 1.4336 1.5510 1.2184 1.2181 1.2131 1.0800 1.0896 1.0583 1.0581 1.0806 1.0486 1.0427 1.0841 11.8185 1.0639 1.0652 1.0358 1.0553 1.0385 1.0626 1.0985 1.0974 1.1011 1.0989 1.1022 1.0998 1.0958 1.1004 1.0661 1.0662 0.0008 0.0050 0.0099 0.0065 0.0175 0.0252 0.0405 0.0585 0.0342 0.0377 0.1266 0.0600 0.0926 0.1363 0.2008 0.2168 0.2295 0.4370 0.5114 0.9562 0.8198 0.6903 0.3941 1.0014 1.0389 0.7754 0.6890 0.9930 0.9891 1.1318 1.2300 1.2949 1.3128 1.9298 1.3253 1.4260 1.6016 0.9129 1.8944 1.0233 1.2273 1.2628 1.2572 1.3616 1.6696 1.5227 1.6798 1.3668 1.3687 1.3754 1.3312 1.3451 1.3342 1.3440 1.3771 1.3461 1.3437 1.4116 35.9342 5.4674 5.5234 5.3797 5.5210 5.4491 5.6034 5.8616 5.9446 6.0319 6.1008 6.1422 6.1605 6.1825 6.2096 7.9144 7.9635 1.4443 1.5757 1.5563 0.5589 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