Gaussian 09 GINC-KIMIK2064 CBGUSER 000196978 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,14,13,12,16,15,8,7,6,11,5,10,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22220.inp" -scrdir="/scratch/" chk=000196978.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196978 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 11 12 12 13 13 14 14 15 16 17 17 18 11 25 9 10 15 26 6 9 11 10 12 8 9 13 10 14 16 15 19 17 20 18 21 16 22 18 23 24 1.3552 0.9975 1.2132 1.2136 1.3633 0.9947 1.4078 1.4783 1.4183 1.5135 1.3885 1.405 1.5039 1.3988 1.4887 1.4009 1.4062 1.4127 1.0909 1.4005 1.0953 1.3997 1.0943 1.3952 1.086 1.3964 1.0905 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 6 6 9 5 5 10 8 8 9 7 7 10 2 2 5 3 3 6 1 1 5 6 6 15 7 7 17 8 8 18 4 4 12 11 11 15 13 13 18 14 14 17 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 9 11 11 10 12 12 9 13 13 10 14 14 5 7 7 6 8 8 5 16 16 15 19 19 17 20 20 18 21 21 12 16 16 15 22 22 18 23 23 17 24 24 112.6026 112.5411 122.3856 117.5315 120.0829 120.6498 121.8264 117.5238 121.8671 119.729 118.4039 121.269 119.9535 118.7775 122.8747 120.4352 116.6902 120.6009 122.2608 117.1382 116.3048 121.3812 122.314 118.6826 119.8878 121.4296 120.1752 119.1809 120.6439 120.0659 119.3223 120.6118 122.0873 115.7826 122.1301 117.5153 122.294 120.1906 120.0876 119.7503 120.1621 119.9888 119.8156 120.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 25 25 26 26 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 21 4 4 12 12 13 13 23 23 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 11 11 15 15 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 5 16 12 16 10 12 10 12 2 7 2 7 1 16 1 16 3 8 3 8 15 19 15 19 10 14 10 14 2 5 2 5 17 20 17 20 3 6 3 6 18 21 18 21 15 22 15 22 4 16 4 16 18 23 18 23 17 24 17 24 11 22 11 22 14 24 14 24 179.9969 -0.0072 -0.0034 179.9989 0.0249 -179.9784 -179.9867 0.0099 179.9336 -0.0873 -0.0545 179.9246 179.987 -0.0088 -0.0243 179.9799 -179.9712 0.0459 0.0319 -179.9509 -0.0029 179.9973 179.9938 -0.0059 -0.0131 179.9897 179.9945 -0.0027 -179.9387 0.0817 0.0538 -179.9258 -0.0007 179.9961 -179.9934 0.0034 179.9662 -0.0513 -0.0366 179.9459 0.0033 -179.9981 -179.994 0.0047 -179.995 0.0049 0.0006 -179.9995 179.9965 -0.0059 -0.0037 179.9939 0.0036 -179.9975 -179.9931 0.0058 -0.0004 179.9992 -179.999 0.0006 -179.9953 0.0047 0.007 -179.993 -0.003 179.9974 179.998 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6980 LenP2D= 23726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.58D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00749 0.00809 0.00888 0.01380 0.01489 0.01628 0.01681 0.01756 0.01813 0.01961 0.02015 0.02028 0.02069 0.02085 0.02085 0.02089 0.02092 0.02107 0.02109 0.02119 0.02122 0.02178 0.02285 0.14829 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16266 0.21059 0.22003 0.22609 0.23550 0.23634 0.24559 0.25000 0.25000 0.25000 0.25000 0.25013 0.25284 0.29529 0.30321 0.30966 0.32804 0.34216 0.34325 0.34710 0.34751 0.34801 0.35293 0.36601 0.39439 0.41032 0.41617 0.42287 0.44062 0.44905 0.45423 0.45688 0.45789 0.46416 0.46601 0.48272 0.48564 0.49283 0.52343 0.53348 0.79564 0.98441 RFO step: Lambda=-7.13529268D-06. 1 2 3 0.00218491 0.00000774 0.00000000 0.00000389 0.00000204 0.00000204 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.62655 1.87434 2.40217 2.40521 2.63877 1.86969 2.70859 2.81361 2.71386 2.84373 2.66284 2.68819 2.85077 2.67636 2.80906 2.68053 2.67159 2.66700 2.07217 2.66402 2.06830 2.66109 2.06833 2.66074 2.07242 2.68177 2.07017 2.06970 1.92660 1.93836 2.10338 2.04068 2.13912 2.12651 2.12925 2.02742 2.13488 2.08329 2.06501 2.10287 2.09624 2.08407 2.15625 2.08139 2.04554 2.10589 2.12412 2.05318 2.07908 2.09137 2.11274 2.08591 2.05861 2.13867 2.10085 2.05913 2.12320 2.09685 2.06325 2.12309 2.14868 2.03552 2.09898 2.09880 2.11233 2.07205 2.09747 2.09234 2.09337 2.09166 2.09617 2.09535 -3.14152 -0.00002 -0.00004 3.14158 0.00019 -3.14144 -3.14148 0.00008 3.14020 0.00010 -0.00132 -3.14142 3.14144 -0.00006 -0.00023 3.14146 -3.14098 -0.00037 0.00064 3.14125 -0.00004 3.14155 3.14153 -0.00007 0.00001 3.14157 -3.14156 0.00000 -3.14036 -0.00020 0.00121 3.14137 -0.00004 3.14155 3.14157 -0.00002 3.14087 0.00027 -0.00069 -3.14129 0.00004 -3.14154 -3.14159 0.00002 -3.14151 0.00007 -0.00001 3.14157 3.14158 -0.00003 -0.00001 3.14156 0.00005 -3.14155 -3.14154 0.00005 -0.00003 3.14157 3.14155 -0.00004 -3.14156 0.00005 0.00005 -3.14153 -0.00001 3.14157 3.14158 -0.00002 0.00006 0.00043 0.00008 -0.00002 -0.00011 0.00032 0.00021 -0.00042 -0.00003 -0.00034 -0.00010 0.00009 -0.00045 -0.00008 -0.00038 -0.00009 0.00000 -0.00035 -0.00010 -0.00022 -0.00006 -0.00038 0.00002 0.00008 -0.00033 -0.00022 -0.00008 -0.00006 0.00025 0.00038 -0.00012 -0.00007 0.00020 -0.00036 0.00004 0.00032 -0.00030 -0.00011 0.00042 -0.00011 0.00004 0.00008 -0.00041 -0.00005 0.00046 -0.00012 -0.00033 0.00044 0.00002 -0.00010 0.00008 -0.00012 -0.00001 0.00013 -0.00003 -0.00006 0.00009 -0.00004 0.00002 0.00003 -0.00027 -0.00004 0.00031 -0.00023 0.00024 -0.00001 0.00009 0.00004 -0.00013 0.00006 0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00037 0.00055 0.00068 0.00012 0.00024 -0.00016 -0.00074 -0.00025 -0.00131 -0.00012 -0.00030 -0.00161 -0.00016 -0.00089 -0.00020 -0.00058 -0.00039 -0.00002 -0.00045 0.00007 -0.00038 -0.00001 -0.00035 -0.00004 -0.00020 -0.00008 -0.00010 -0.00078 -0.00052 -0.00060 -0.00013 0.00073 -0.00026 -0.00003 0.00029 -0.00036 0.00021 0.00015 -0.00034 -0.00016 0.00050 0.00022 -0.00110 0.00089 -0.00039 -0.00029 0.00067 0.00040 -0.00068 0.00028 -0.00016 -0.00061 0.00077 -0.00013 -0.00021 0.00034 -0.00002 -0.00037 0.00040 0.00009 -0.00039 0.00030 -0.00026 0.00021 0.00004 -0.00001 0.00014 -0.00013 0.00012 0.00011 -0.00023 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 0.00015 -0.00009 0.00014 0.00000 0.00001 0.00002 0.00002 0.00005 -0.00011 0.00004 -0.00011 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00006 -0.00015 0.00008 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00011 -0.00005 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00070 0.00024 0.00006 -0.00005 0.00054 0.00080 -0.00104 0.00001 -0.00049 0.00002 0.00061 -0.00051 0.00009 -0.00075 0.00006 0.00043 -0.00066 -0.00028 -0.00021 -0.00026 -0.00069 0.00008 0.00052 -0.00092 -0.00026 -0.00016 -0.00009 0.00198 0.00277 -0.00024 -0.00008 0.00032 -0.00137 0.00015 0.00122 -0.00118 -0.00055 0.00173 -0.00041 0.00038 0.00003 -0.00222 0.00067 0.00156 -0.00028 -0.00136 0.00165 -0.00025 0.00007 0.00017 -0.00050 0.00003 0.00047 -0.00004 -0.00042 0.00046 -0.00023 0.00021 0.00002 -0.00113 0.00010 0.00103 -0.00077 0.00121 -0.00043 0.00034 0.00035 -0.00069 0.00009 0.00017 -0.00026 -0.00005 0.00004 -0.00001 0.00003 0.00012 0.00015 0.00010 0.00013 0.00453 -0.00385 0.00455 -0.00384 -0.00005 -0.00015 -0.00007 -0.00016 -0.00357 0.00370 -0.00360 0.00367 -0.00004 -0.00005 -0.00001 -0.00003 -0.00015 -0.00021 0.00006 0.00000 -0.00407 0.00394 -0.00428 0.00373 0.00002 -0.00006 0.00022 0.00014 0.00371 -0.00364 0.00377 -0.00358 -0.00001 0.00001 -0.00007 -0.00005 -0.00002 -0.00001 0.00008 0.00008 0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00051 0.00107 0.00080 0.00074 0.00008 0.00077 0.00064 -0.00178 -0.00023 -0.00180 -0.00010 0.00031 -0.00212 -0.00007 -0.00164 -0.00015 -0.00016 -0.00105 -0.00030 -0.00067 -0.00019 -0.00106 0.00007 0.00017 -0.00096 -0.00046 -0.00024 -0.00019 0.00120 0.00225 -0.00084 -0.00021 0.00105 -0.00163 0.00012 0.00151 -0.00154 -0.00034 0.00188 -0.00075 0.00023 0.00053 -0.00201 -0.00044 0.00244 -0.00067 -0.00165 0.00231 0.00015 -0.00060 0.00045 -0.00066 -0.00058 0.00123 -0.00018 -0.00063 0.00081 -0.00025 -0.00016 0.00041 -0.00104 -0.00029 0.00133 -0.00103 0.00142 -0.00039 0.00034 0.00049 -0.00082 0.00021 0.00028 -0.00049 -0.00004 0.00005 -0.00001 0.00003 0.00009 0.00013 0.00009 0.00012 0.00445 -0.00371 0.00446 -0.00370 -0.00005 -0.00014 -0.00006 -0.00015 -0.00353 0.00358 -0.00356 0.00355 -0.00004 -0.00005 -0.00001 -0.00002 -0.00013 -0.00019 0.00006 0.00000 -0.00401 0.00379 -0.00420 0.00360 0.00002 -0.00005 0.00021 0.00013 0.00366 -0.00352 0.00372 -0.00346 -0.00002 0.00001 -0.00008 -0.00005 -0.00001 -0.00001 0.00008 0.00008 0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00004 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 2.62706 1.87541 2.40297 2.40595 2.63884 1.87046 2.70923 2.81183 2.71362 2.84193 2.66274 2.68850 2.84865 2.67629 2.80742 2.68038 2.67144 2.66595 2.07187 2.66335 2.06811 2.66003 2.06840 2.66091 2.07146 2.68131 2.06993 2.06950 1.92780 1.94061 2.10254 2.04047 2.14017 2.12488 2.12938 2.02892 2.13334 2.08295 2.06689 2.10212 2.09646 2.08460 2.15424 2.08095 2.04798 2.10521 2.12247 2.05549 2.07923 2.09077 2.11319 2.08525 2.05803 2.13990 2.10067 2.05851 2.12401 2.09660 2.06308 2.12350 2.14764 2.03523 2.10032 2.09777 2.11375 2.07166 2.09781 2.09282 2.09255 2.09187 2.09645 2.09486 -3.14156 0.00003 -0.00005 -3.14158 0.00028 -3.14131 -3.14139 0.00020 -3.13854 -0.00361 0.00314 3.13807 3.14139 -0.00020 -0.00028 3.14131 3.13868 0.00321 -0.00292 -3.13838 -0.00008 3.14150 3.14152 -0.00009 -0.00012 3.14138 -3.14150 0.00000 3.13881 0.00359 -0.00300 -3.13821 -0.00002 3.14149 -3.14141 0.00011 -3.13866 -0.00326 0.00303 3.13843 0.00002 -3.14153 3.14152 -0.00004 -3.14152 0.00006 0.00007 -3.14153 3.14159 -0.00006 0.00001 3.14154 0.00002 -3.14158 -3.14149 0.00009 -0.00002 3.14158 3.14153 -0.00005 -3.14159 0.00002 0.00007 -3.14151 0.00000 3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000156 0.009641 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.302364e-06 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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 11 12 12 13 13 14 14 15 16 17 17 18 11 25 9 10 15 26 6 9 11 10 12 8 9 13 10 14 16 15 19 17 20 18 21 16 22 18 23 24 1.3899 0.9919 1.2712 1.2728 1.3964 0.9894 1.4333 1.4889 1.4361 1.5048 1.4091 1.4225 1.5086 1.4163 1.4865 1.4185 1.4137 1.4113 1.0965 1.4097 1.0945 1.4082 1.0945 1.408 1.0967 1.4191 1.0955 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 11 15 6 6 9 5 5 10 8 8 9 7 7 10 2 2 5 3 3 6 1 1 5 6 6 15 7 7 17 8 8 18 4 4 12 11 11 15 13 13 18 14 14 17 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 9 11 11 10 12 12 9 13 13 10 14 14 5 7 7 6 8 8 5 16 16 15 19 19 17 20 20 18 21 21 12 16 16 15 22 22 18 23 23 17 24 24 110.3859 111.0596 120.5148 116.9225 122.5627 121.8402 121.9973 116.1625 122.3198 119.364 118.3162 120.4858 120.1057 119.4085 123.5439 119.2551 117.2009 120.6584 121.7031 117.6385 119.1223 119.8268 121.0509 119.5138 117.9494 122.5368 120.3699 117.9796 121.6505 120.1406 118.2153 121.6441 123.1101 116.627 120.2629 120.2526 121.0277 118.7197 120.1763 119.8822 119.9415 119.8435 120.102 120.0545 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 25 25 26 26 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 21 4 4 12 12 13 13 23 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 11 11 15 15 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 5 16 12 16 10 12 10 12 2 7 2 7 1 16 1 16 3 8 3 8 15 19 15 19 10 14 10 14 2 5 2 5 17 20 17 20 3 6 3 6 18 21 18 21 15 22 15 22 4 16 4 16 18 23 18 23 17 24 17 24 11 22 11 22 14 24 14 -179.996 -0.001 -0.0021 -180.0008 0.0106 -179.991 -179.9936 0.0048 -180.08 0.0056 -0.0755 180.0101 179.9914 -0.0035 -0.0129 179.9922 180.0352 -0.0212 0.0367 -180.0196 -0.0022 179.9978 179.9963 -0.0038 0.0006 179.9986 -179.9982 -0.0001 180.0704 -0.0113 0.0692 -180.0126 -0.0023 179.9974 -180.0011 -0.0014 -180.0416 0.0153 -0.0397 180.0172 0.0022 -179.9972 180.0002 0.0009 -179.9952 0.004 -0.0003 -180.0011 179.9994 -0.0019 -0.0005 179.9982 0.0027 -179.9973 -179.997 0.0031 -0.0018 179.9986 179.9975 -0.0021 -179.9981 0.0027 0.0031 -179.9962 -0.0006 179.999 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,15,8,7,6,11,5,10,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487464 0.000000 5.966250 5.398085 0.000000 4.743895 6.362833 5.078447 0.000000 2.356207 2.367379 3.633807 4.171637 0.000000 3.632410 3.637546 2.373454 3.672910 1.407813 0.000000 4.261190 2.362618 3.629388 6.499680 2.538558 2.911986 0.000000 5.089321 3.632490 2.370154 6.210408 2.912440 2.561703 1.404981 0.000000 2.760644 1.213219 4.185076 5.649124 1.478340 2.529209 1.503862 2.542948 0.000000 4.894838 4.184587 1.213557 4.911152 2.538692 1.513476 2.522208 1.488706 2.971673 0.000000 1.355183 2.855431 4.789323 3.616979 1.418329 2.416512 3.849210 4.330656 2.509815 3.819608 0.000000 4.150785 4.809086 2.779163 2.429090 2.443648 1.388472 4.299572 3.816587 3.806764 2.482069 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22.57344 22.59001 22.62442 22.65044 22.70111 22.70589 22.72147 22.72871 22.79979 22.80168 41.49173 41.51583 41.53721 41.58309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85936 0.95487 0.88911 1.13910 1.03494 1.28860 0.32885 0.24379 0.50228 1.13245 0.85918 0.97576 0.84223 1.36311 1.08870 0.95044 0.40522 0.18305 0.33393 1.13243 0.85922 0.97246 0.84399 1.34992 1.09286 0.96411 0.41724 0.18810 0.33969 1.13225 0.85948 0.94681 0.88819 1.13261 1.03827 1.30410 0.35877 0.23681 0.51802 1.17420 0.81372 0.74237 0.48673 0.90401 0.91860 0.83659 0.01477 -0.16451 0.24532 1.17434 0.81365 0.75427 0.46817 0.92193 0.92798 0.76613 -0.09905 -0.31461 0.21759 1.17433 0.81365 0.75459 0.47846 0.92741 0.92644 0.76698 -0.05593 -0.27045 0.22075 1.17430 0.81368 0.75272 0.46523 0.92043 0.92842 0.78451 -0.02896 -0.27710 0.22744 1.17445 0.81361 0.78521 0.32783 0.93956 0.88166 0.71602 0.22291 0.08616 0.17288 1.17449 0.81357 0.78753 0.36489 0.94750 0.87958 0.69139 0.28180 0.09357 0.17382 1.17442 0.81377 0.77780 0.31078 0.97674 0.78553 0.78642 -0.04730 -0.00526 0.18680 1.17422 0.81400 0.73844 0.58728 0.90477 0.95222 0.81287 0.17359 0.23494 0.25049 1.17436 0.81395 0.75467 0.55386 0.92043 0.97096 0.73378 0.03505 0.20841 0.21395 1.17436 0.81395 0.75510 0.55251 0.92216 0.96823 0.73247 0.03648 0.20565 0.21464 1.17444 0.81393 0.78119 0.27853 0.82537 0.92881 0.79087 -0.01375 -0.15954 0.18892 1.17421 0.81408 0.73906 0.56104 0.92760 0.91056 0.84070 0.14472 0.21574 0.27173 1.17440 0.81408 0.75791 0.52698 0.94697 0.92994 0.73845 0.11859 -0.01441 0.23553 1.17439 0.81409 0.75669 0.52594 0.94545 0.92872 0.74518 0.11934 -0.01264 0.23661 0.50873 0.20680 0.50990 0.20194 0.51150 0.20388 0.51100 0.22559 0.51761 0.24123 0.51777 0.24089 0.47877 0.15692 0.47733 0.15210 1.5480 -0.9156 -0.0062 1.7985 -75.0002 -103.2999 -104.6819 0.8431 0.0040 -0.0076 19.3271 -8.9726 -10.3546 0.8431 0.0040 -0.0076 -44.3776 -5.3921 0.0433 55.8246 9.0441 -0.0421 3.6816 1.7297 -0.0701 -0.0158 -3740.4819 -1562.3568 -107.6034 48.4437 0.2473 -12.5648 -0.0606 0.0392 -0.0069 -613.4400 -764.4293 -276.7120 -0.0758 -0.0154 2.0465 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 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,15,8,7,6,11,5,10,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683708 0.000000 6.112782 5.525985 0.000000 4.811830 6.538041 5.092318 0.000000 2.436626 2.434004 3.716974 4.258673 0.000000 3.719821 3.712806 2.416162 3.737283 1.433327 0.000000 4.417006 2.401240 3.688851 6.573458 2.558518 2.908234 0.000000 5.242461 3.700757 2.412087 6.261782 2.952229 2.559213 1.422528 0.000000 2.914189 1.271176 4.255832 5.747568 1.488898 2.537409 1.508562 2.567881 0.000000 5.002532 4.253210 1.272782 4.942477 2.568023 1.504838 2.525627 1.486491 2.983214 0.000000 1.389910 2.968104 4.861724 3.693160 1.436112 2.445585 3.901805 4.387025 2.565329 3.850653 0.000000 4.221407 4.915464 2.780354 2.468746 2.486052 1.409116 4.315487 3.820078 3.841761 2.473879 2.831528 0.000000 5.311811 2.804959 4.861397 7.969917 3.846460 4.324359 1.416268 2.450556 2.511662 3.817088 5.072380 5.731750 0.000000 6.636570 4.862918 2.855970 7.450256 4.370701 3.859987 2.461692 1.418476 3.860942 2.508478 5.805290 4.981518 2.828516 0.000000 3.713128 5.177362 4.191669 1.396375 2.863896 2.436562 5.201724 4.994490 4.352569 3.783074 2.446813 1.411318 6.588815 6.258576 0.000000 2.425946 4.378993 5.048109 2.386352 2.481038 2.815103 5.037322 5.221649 3.857775 4.318051 1.413746 2.444833 6.315049 6.602875 1.408004 0.000000 6.683380 4.214615 5.091481 8.925872 5.010348 5.193624 2.451945 2.826647 3.816449 4.313076 6.330854 6.555748 1.409739 2.446603 7.583844 7.489061 0.000000 7.254964 5.069334 4.263374 8.699566 5.223649 5.008841 2.839124 2.449699 4.347113 3.803628 6.641142 6.242609 2.452051 1.408187 7.444082 7.614456 1.419131 0.000000 5.317331 5.845512 2.380518 2.774710 3.459313 2.153236 4.889272 4.094198 4.690501 2.614628 3.927426 1.096544 6.282071 5.023954 2.204297 3.453949 6.917225 6.382478 0.000000 5.107396 2.431783 5.810712 8.395024 4.147293 4.923560 2.158291 3.430834 2.669911 4.681680 5.161532 6.321664 1.094495 3.922730 6.998752 6.509059 2.191933 3.454735 6.998049 0.000000 7.356411 5.820720 2.508821 7.496849 4.980850 4.179641 3.440663 2.162883 4.728387 2.686268 6.382725 5.066276 3.922660 1.094511 6.434777 6.993605 3.450511 2.190474 4.868686 5.016626 0.000000 2.683563 5.074716 6.112362 2.576790 3.479437 3.911564 6.031297 6.299455 4.752884 5.413843 2.190825 3.429035 7.252813 7.689088 2.160822 1.096676 8.479177 8.671691 4.353082 7.345120 8.090280 0.000000 7.458000 4.861512 6.165401 9.982371 5.979157 6.259816 3.442943 3.922134 4.685091 5.408556 7.242160 7.633783 2.174005 3.438479 8.627447 8.458754 1.095486 2.183097 8.011987 2.529916 4.359462 9.416765 0.000000 8.350036 6.138919 4.927320 9.620806 6.293406 5.986147 3.934354 3.443072 5.442241 4.681694 7.717909 7.152599 3.443388 2.174760 8.407977 8.653824 2.184106 1.095236 7.181708 4.362712 2.531766 9.721395 2.514426 0.000000 0.991857 3.640368 6.830279 4.727898 3.270650 4.414124 5.396451 6.162591 3.898950 5.794269 1.968775 4.655942 6.302541 7.569130 3.858798 2.456573 7.675234 8.231175 5.740611 6.071544 8.244693 2.280555 8.444848 9.325589 0.000000 5.639693 7.119894 4.802069 0.989397 4.738092 3.932874 6.839528 6.323501 6.205413 4.903774 4.421830 2.536081 8.254746 7.387678 1.980322 3.231020 9.087985 8.707350 2.422759 8.789306 7.289461 3.550656 10.168539 9.559161 5.643692 0.000000 0.7942845 0.3138173 0.2249434 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= 189 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6964 LenP2D= 23589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -837.841040045119 -837.844649522490 -0.003609477370 -835.912802375648 1.931847146841 -837.988201947283 -2.075399571635 -838.091810148629 -0.103608201346 -838.126492812191 -0.034682663562 -838.134618984244 -0.008126172053 -838.135901370431 -0.001282386188 -838.135942678137 -0.000041307705 -838.136029220309 -0.000086542172 -838.136065802019 -0.000036581710 -838.136087375840 -0.000021573822 -838.136091064574 -0.000003688733 -838.136091674644 -0.000000610071 -838.136011812030 0.000079862614 -838.136012268582 -0.000000456552 -838.136012144599 0.000000123983 -838.136012289902 -0.000000145303 -838.136012293277 -0.000000003375 -838.136012293629 -0.000000000352 -838.136012293654 -0.000000000024 -838.136012293661 -0.000000000007 -838.136012294 22 8.352334357592e+02 -4.395925175961e+03 1.504096629764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09011042e-01 -3.60218266e-01 -2.44813226e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013975687 0.031629206 -0.000016750 -0.010891472 0.081434797 0.000098861 0.000302945 -0.081527185 0.000044654 0.024055928 -0.019201666 -0.000007537 -0.000556427 0.003495724 0.000019379 -0.017441017 -0.006438630 0.000011611 0.007919830 0.004873836 0.000024147 0.006597893 -0.006328914 0.000003275 -0.000154848 -0.071460971 -0.000122047 0.005461024 0.074172188 -0.000053096 0.004887250 -0.007100964 0.000005408 0.011970940 -0.001786597 -0.000004921 -0.005687318 0.011650355 0.000002000 -0.006132308 -0.011182633 -0.000001645 -0.010225168 -0.003664034 0.000004397 -0.010090344 0.002052753 0.000004182 -0.005836076 0.011780718 -0.000003939 -0.005996230 -0.012281245 -0.000003809 -0.001485560 -0.003453712 0.000001865 0.002007928 -0.000560002 0.000001443 0.001565842 -0.000265541 0.000002279 0.005168563 0.002335409 -0.000002921 -0.002985154 0.001505859 -0.000001851 -0.003112890 -0.001645508 -0.000002597 -0.003615724 -0.003245258 -0.000000899 0.000296706 0.005212016 -0.000001490 0.081527185 0.018936203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.151571044842 -838.151545818581 0.000025226261 -838.151556271950 -0.000010453369 -838.151685309381 -0.000129037431 -838.151688298095 -0.000002988714 -838.151599753722 0.000088544373 -838.151598008205 0.000001745517 -838.151600327684 -0.000002319480 -838.151600319525 0.000000008160 -838.151600363123 -0.000000043599 -838.151600364362 -0.000000001239 -838.151600364499 -0.000000000137 -838.151600364506 -0.000000000007 -838.151600364527 -0.000000000021 -838.151600365 14 8.342377477439e+02 -4.362240245949e+03 1.487765196980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820458 -18.813025 -18.765782 -18.751823 -10.002381 -10.002295 -10.001535 -9.994469 -9.946743 -9.939451 -9.934868 -9.934246 -9.933656 -9.928291 -9.928178 -9.927474 -9.924426 -9.921206 -1.000839 -0.997374 -0.959432 -0.946303 -0.810901 -0.798664 -0.737842 -0.706796 -0.700984 -0.698485 -0.625415 -0.616974 -0.587833 -0.567977 -0.550743 -0.526015 -0.506440 -0.475932 -0.471797 -0.453977 -0.440352 -0.431393 -0.408539 -0.404384 -0.395612 -0.393596 -0.382964 -0.380492 -0.366787 -0.364058 -0.350703 -0.346582 -0.339682 -0.327155 -0.326112 -0.323226 -0.314718 -0.287745 -0.248083 -0.243246 -0.235551 -0.221169 -0.220064 -0.200880 -0.137056 -0.090123 -0.059532 -0.046875 0.003440 0.005875 0.012228 0.018864 0.074383 0.083384 0.098700 0.117368 0.121650 0.125005 0.138299 0.149887 0.154462 0.165478 0.172872 0.184362 0.191437 0.197259 0.201825 0.209458 0.231676 0.238552 0.239430 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29.117076 29.116735 15.955869 15.954158 15.956434 15.954734 15.952545 15.952381 15.951741 15.952105 15.952798 15.955539 15.952439 15.955622 15.953943 15.953789 2.575782 2.577939 2.596572 2.613100 1.630767 1.540278 1.649110 1.793958 1.704308 1.688641 1.761702 1.684160 1.632601 1.648054 1.734073 1.537940 1.365156 1.781130 1.521193 1.647451 1.504482 1.432629 1.119629 1.636107 1.472709 1.313002 1.726555 1.310758 2.275415 1.579346 1.786619 1.626707 1.943612 1.320552 2.006527 2.135132 1.657338 1.767449 1.457202 1.283878 1.683060 2.370753 1.754055 2.450708 1.883437 1.679795 1.528764 1.649681 1.849073 1.928767 1.459979 1.548151 1.950122 1.883675 1.332385 1.571383 1.192260 1.593950 2.153060 1.394505 1.973072 2.167345 1.703499 2.144800 1.774254 1.133039 1.485893 1.172968 1.868297 1.256220 1.036154 2.225969 1.281281 1.638853 1.452763 1.329510 2.100289 1.315787 1.830496 2.301545 1.357500 1.480966 2.045798 1.925105 1.842092 1.400039 2.155212 1.734822 1.433312 1.526400 1.738198 2.043332 2.232690 2.018455 1.791291 1.483246 2.140088 2.157500 1.484001 2.310767 1.521465 2.224810 1.531841 2.360899 2.408344 2.958900 2.476116 2.019577 2.583591 1.581192 2.721473 2.390993 1.757131 2.990787 2.875586 2.265333 2.657405 2.551837 2.598053 3.027260 2.570557 2.713230 2.598347 2.641141 2.520130 2.213009 2.660923 2.579439 2.513846 2.510594 2.700534 2.784627 2.542406 2.609392 2.815340 2.741572 2.798216 2.847019 2.875739 2.673896 2.944119 2.565157 2.860324 2.805387 2.766418 2.991740 2.972139 2.806740 3.016948 3.056197 3.044552 3.004330 2.831533 2.834272 2.877788 2.904197 5.128017 5.062097 5.222374 5.107146 57.415400 57.406696 57.412107 57.407074 57.402387 57.410877 57.412967 57.402073 57.400925 57.395218 57.396097 57.393956 57.384725 57.381014 105.846472 105.845086 105.845460 105.841020 8.342377477439D+02 PT949.700S 2017-10-30T21:34:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C H H H H H H H H -0.373210 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82046 -18.81303 -18.76578 -18.75182 -10.00238 -10.00229 -10.00153 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85934 0.95666 0.89756 1.11852 1.03193 1.29408 0.30325 0.27254 0.50788 1.13256 0.85910 0.97960 0.86732 1.35829 1.05107 0.94636 0.42160 0.20847 0.34680 1.13254 0.85914 0.97595 0.86952 1.34731 1.05175 0.96264 0.43375 0.21488 0.35477 1.13230 0.85944 0.94952 0.89728 1.11606 1.03367 1.30670 0.36780 0.23385 0.52327 1.17427 0.81377 0.74133 0.51270 0.89529 0.90466 0.82808 -0.02192 -0.22364 0.24364 1.17437 0.81370 0.75196 0.49712 0.91559 0.91554 0.76685 -0.08624 -0.32449 0.22472 1.17437 0.81370 0.75277 0.50138 0.91874 0.91735 0.76443 -0.05166 -0.27085 0.22449 1.17433 0.81371 0.75139 0.48575 0.91482 0.91924 0.78121 -0.03993 -0.29507 0.22927 1.17454 0.81366 0.78236 0.38202 0.92662 0.86351 0.70168 0.24921 0.07269 0.18704 1.17456 0.81360 0.78499 0.39897 0.94087 0.86270 0.68256 0.29106 0.07717 0.18966 1.17447 0.81381 0.77455 0.34684 0.96309 0.77463 0.78364 -0.04514 0.00758 0.18849 1.17426 0.81401 0.74025 0.59352 0.89881 0.95505 0.79747 0.16224 0.23001 0.24516 1.17439 0.81397 0.75558 0.56410 0.91176 0.97041 0.72778 0.03821 0.20392 0.21397 1.17439 0.81397 0.75608 0.56015 0.91380 0.96659 0.72736 0.04095 0.20309 0.21453 1.17447 0.81395 0.77773 0.30473 0.81879 0.91890 0.78913 -0.01219 -0.13927 0.19257 1.17425 0.81409 0.73996 0.57113 0.92376 0.90582 0.82997 0.13227 0.20745 0.27326 1.17443 0.81411 0.75807 0.53970 0.94306 0.92065 0.73290 0.11740 -0.01437 0.23836 1.17442 0.81412 0.75680 0.53884 0.94113 0.92005 0.73964 0.11355 -0.00845 0.23963 0.50480 0.20406 0.50890 0.19862 0.51027 0.20154 0.50727 0.24028 0.51490 0.24596 0.51494 0.24543 0.48344 0.15352 0.48085 0.14904 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 O O O O C C C C C C C C C C C C C C H H H H H H H H -0.374116 -0.171178 -0.202256 -0.419895 0.131803 0.350873 0.255296 0.265270 -0.153332 -0.216137 0.218046 -0.610786 -0.374080 -0.370914 0.361213 -0.571958 -0.224312 -0.229722 0.291138 0.292473 0.288192 0.252453 0.239145 0.239634 0.363035 0.370115 0.00000 5.45251598e-01 -4.79798127e-01 -7.88929789e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3859 -1.2195 -0.0020 1.8461 -73.5612 -106.1881 -105.3691 1.0171 -0.0004 -0.0044 21.4782 -11.1486 -10.3296 1.0171 -0.0004 -0.0044 -49.1729 -16.5266 0.1216 54.0527 10.5624 0.0346 3.9574 0.8509 0.0238 -0.0070 -3782.9944 -1655.6003 -108.8951 69.5390 -0.0507 -26.4709 -0.0386 -0.0191 0.0028 -631.7245 -781.1885 -287.9374 -0.0376 -0.0030 -0.1252 0 -838.1516004 7.902E-9 3.241E-4 15.9685274,-8.2887164,-7.679811,0.7561533,-0.0002964,-0.0032794 C01 [X(C14H8O4)] 0.5452516 -0.4797981 -0.0007889 @ -0.000227017 -0.000210199 -0.000000161 0.000147576 0.000085502 -0.000066641 -0.000087627 0.000022065 -0.000047319 -0.000369730 0.000192378 -0.000000640 -0.000303462 0.000910002 -0.000049038 0.000122860 -0.000862290 -0.000043064 0.000163818 0.000908751 -0.000055790 0.000089922 -0.000615928 -0.000040652 -0.000143281 -0.001266257 0.000173539 -0.000012894 0.001013175 0.000122912 -0.000246995 -0.000381929 -0.000003716 0.000466160 -0.000107255 0.000000909 -0.000323486 -0.000212407 -0.000000391 -0.000279790 0.000212578 0.000001836 -0.000469595 0.000174104 0.000001484 0.000586163 0.000544173 0.000002080 0.000222303 -0.000052319 0.000001985 0.000295860 0.000002716 0.000001064 -0.000058627 0.000107907 0.000000823 0.000068783 -0.000062273 0.000000131 0.000006210 -0.000022801 -0.000000083 -0.000239151 -0.000259219 0.000000794 0.000026980 -0.000108931 0.000000417 0.000031824 0.000066477 -0.000000291 0.000369936 0.000263301 -0.000000025 0.000163261 -0.000341324 -0.000000161 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,15,8,7,6,11,5,10,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000196978 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,14,13,12,16,15,8,7,6,11,5,10,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29971.inp" -scrdir="/scratch/" chk=000196978-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 000196978 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.001269 0.000324 0.003801 0.001195 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.926576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.0856885034 196 464 196 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,15,8,7,6,11,5,10,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683708 0.000000 6.112783 5.525985 0.000000 4.811830 6.538041 5.092318 0.000000 2.436626 2.434003 3.716974 4.258673 0.000000 3.719820 3.712805 2.416163 3.737283 1.433326 0.000000 4.417006 2.401240 3.688852 6.573458 2.558517 2.908233 0.000000 5.242462 3.700757 2.412087 6.261782 2.952229 2.559213 1.422529 0.000000 2.914189 1.271176 4.255832 5.747568 1.488898 2.537408 1.508562 2.567881 0.000000 5.002532 4.253210 1.272783 4.942477 2.568022 1.504838 2.525627 1.486490 2.983213 0.000000 1.389911 2.968104 4.861724 3.693160 1.436112 2.445585 3.901804 4.387025 2.565329 3.850652 0.000000 4.221408 4.915464 2.780355 2.468745 2.486053 1.409117 4.315488 3.820078 3.841761 2.473879 2.831528 0.000000 5.311811 2.804959 4.861397 7.969917 3.846460 4.324359 1.416269 2.450556 2.511662 3.817088 5.072380 5.731751 0.000000 6.636571 4.862918 2.855971 7.450256 4.370702 3.859988 2.461693 1.418476 3.860943 2.508479 5.805291 4.981519 2.828516 0.000000 3.713127 5.177361 4.191669 1.396376 2.863896 2.436562 5.201724 4.994490 4.352568 3.783074 2.446812 1.411318 6.588814 6.258576 0.000000 2.425945 4.378993 5.048109 2.386352 2.481038 2.815103 5.037322 5.221649 3.857774 4.318051 1.413746 2.444833 6.315050 6.602876 1.408004 0.000000 6.683380 4.214615 5.091482 8.925872 5.010348 5.193624 2.451945 2.826648 3.816450 4.313076 6.330854 6.555749 1.409739 2.446603 7.583844 7.489061 0.000000 7.254964 5.069334 4.263374 8.699567 5.223649 5.008842 2.839125 2.449700 4.347113 3.803628 6.641142 6.242610 2.452051 1.408187 7.444082 7.614456 1.419131 0.000000 5.317331 5.845512 2.380519 2.774709 3.459313 2.153237 4.889272 4.094198 4.690501 2.614629 3.927426 1.096545 6.282071 5.023955 2.204297 3.453949 6.917226 6.382479 0.000000 5.107396 2.431783 5.810712 8.395024 4.147293 4.923560 2.158290 3.430834 2.669911 4.681679 5.161532 6.321664 1.094495 3.922730 6.998751 6.509060 2.191932 3.454734 6.998049 0.000000 7.356410 5.820720 2.508821 7.496848 4.980850 4.179641 3.440664 2.162882 4.728386 2.686268 6.382724 5.066276 3.922660 1.094510 6.434776 6.993605 3.450511 2.190475 4.868687 5.016625 0.000000 2.683563 5.074716 6.112362 2.576790 3.479437 3.911564 6.031297 6.299455 4.752884 5.413843 2.190825 3.429035 7.252813 7.689089 2.160822 1.096675 8.479178 8.671691 4.353082 7.345120 8.090280 0.000000 7.458000 4.861511 6.165401 9.982370 5.979156 6.259815 3.442944 3.922134 4.685091 5.408556 7.242160 7.633783 2.174005 3.438479 8.627446 8.458754 1.095486 2.183097 8.011987 2.529915 4.359461 9.416765 0.000000 8.350036 6.138918 4.927319 9.620805 6.293406 5.986147 3.934355 3.443072 5.442241 4.681693 7.717909 7.152599 3.443388 2.174759 8.407976 8.653824 2.184105 1.095235 7.181708 4.362711 2.531766 9.721395 2.514426 0.000000 0.991856 3.640368 6.830279 4.727898 3.270650 4.414123 5.396450 6.162591 3.898950 5.794268 1.968775 4.655941 6.302541 7.569130 3.858797 2.456572 7.675233 8.231174 5.740611 6.071544 8.244693 2.280555 8.444847 9.325588 0.000000 5.639693 7.119894 4.802070 0.989397 4.738092 3.932874 6.839528 6.323501 6.205412 4.903775 4.421830 2.536080 8.254746 7.387679 1.980323 3.231020 9.087986 8.707350 2.422759 8.789306 7.289461 3.550657 10.168538 9.559160 5.643692 0.000000 C14H8O4 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 0 232.1473999999999 AuxInfo=1/0/N:18,17,14,13,12,16,15,8,7,6,11,5,10,9,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26OO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s7;s8;s4s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7942845 0.3138173 0.2249434 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= 7750 NPrTT= 40872 LenC2= 6964 LenP2D= 23589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -837.862457554495 -837.850345970677 0.012111583818 -835.921984281727 1.928361688950 -837.975873324579 -2.053889042852 -838.100622045601 -0.124748721022 -838.131433379988 -0.030811334387 -838.150331310187 -0.018897930199 -838.151515746276 -0.001184436089 -838.151619368517 -0.000103622241 -838.151653012845 -0.000033644328 -838.151663054321 -0.000010041476 -838.151677597307 -0.000014542986 -838.151685145628 -0.000007548321 -838.151686965981 -0.000001820353 -838.151600078769 0.000086887212 -838.151600482254 -0.000000403485 -838.151600380496 0.000000101758 -838.151600516938 -0.000000136442 -838.151600526259 -0.000000009321 -838.151600526541 -0.000000000281 -838.151600526634 -0.000000000094 -838.151600526671 -0.000000000037 -838.151600526675 -0.000000000004 -838.151600527 23 8.342377476416e+02 -4.362240230473e+03 1.487765193801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 8.32D+02 1.64D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 3.19D+02 3.18D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.25D+00 1.53D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.04D-03 3.17D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 3.38D-07 6.48D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.06D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 5.24D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 404 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.635 -6.665 195.832 0.000 0.000 61.388 524.412 -43.369 551.088 -0.002 0.019 92.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.500S 2017-10-30T21:46:01.000+01:00 -18.82046 -18.81303 -18.76578 -18.75182 -10.00238 -10.00229 -10.00154 -9.99447 -9.94674 -9.93945 -9.93487 -9.93425 -9.93366 -9.92829 -9.92818 -9.92747 -9.92443 -9.92121 -1.00084 -0.99737 -0.95943 -0.94630 -0.81090 -0.79866 -0.73784 -0.70680 -0.70098 -0.69848 -0.62541 -0.61697 -0.58783 -0.56798 -0.55074 -0.52601 -0.50644 -0.47593 -0.47180 -0.45398 -0.44035 -0.43139 -0.40854 -0.40438 -0.39561 -0.39360 -0.38296 -0.38049 -0.36679 -0.36406 -0.35070 -0.34658 -0.33968 -0.32716 -0.32611 -0.32323 -0.31472 -0.28774 -0.24808 -0.24325 -0.23555 -0.22117 -0.22006 -0.20088 -0.13706 -0.09012 -0.05953 -0.04687 0.00344 0.00588 0.01223 0.01886 0.07438 0.08338 0.09870 0.11737 0.12165 0.12501 0.13830 0.14989 0.15446 0.16548 0.17287 0.18436 0.19144 0.19726 0.20183 0.20946 0.23168 0.23855 0.23943 0.25630 0.26228 0.26613 0.27251 0.28038 0.28260 0.29313 0.29902 0.30485 0.32043 0.32126 0.32652 0.33926 0.34656 0.34792 0.35113 0.35855 0.36223 0.36348 0.36978 0.37669 0.38033 0.39083 0.39471 0.40026 0.41440 0.42882 0.42993 0.44397 0.45570 0.47168 0.47597 0.47617 0.48637 0.50300 0.50742 0.52927 0.54275 0.54804 0.56553 0.57035 0.58051 0.60663 0.61548 0.64127 0.64661 0.66152 0.66796 0.67673 0.69400 0.70507 0.72145 0.76931 0.76968 0.78301 0.80920 0.82893 0.83088 0.84121 0.84261 0.86552 0.89008 0.90746 0.92739 0.93489 0.96115 0.97430 0.99067 1.00060 1.01671 1.04214 1.06552 1.08629 1.09923 1.12944 1.14616 1.16563 1.17459 1.19883 1.23963 1.25232 1.26954 1.31972 1.37696 1.47025 1.64677 1.68983 1.73075 1.73223 22.20894 22.41980 22.47850 22.53199 22.56324 22.58271 22.60939 22.64135 22.68518 22.69349 22.70934 22.71535 22.77049 22.77671 41.48441 41.50794 41.53424 41.56701 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 O O O O C C C C C C C C C C C C C C H H H H H H H H -0.374117 -0.171178 -0.202258 -0.419896 0.131815 0.350864 0.255281 0.265271 -0.153335 -0.216128 0.218051 -0.610783 -0.374078 -0.370910 0.361216 -0.571963 -0.224311 -0.229724 0.291136 0.292472 0.288192 0.252453 0.239145 0.239635 0.363035 0.370115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.011083 -0.171178 -0.202258 -0.049780 0.131815 0.350864 0.255281 0.265271 -0.153335 -0.216128 0.218051 -0.319647 -0.081606 -0.082719 0.361216 -0.319509 0.014834 0.009911 0.00000 5.47179345e-01 -4.77589668e-01 -7.88199791e-04 2.71635496e+02 -6.66502610e+00 1.95832161e+02 2.98662034e-04 4.50463685e-04 6.13884839e+01 -2.5764 -0.0007 0.0000 0.0003 5.1672 7.2840 40.8235 58.2781 118.8805 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 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 40.8230 58.2771 118.8805 145.4871 183.9706 198.0302 212.1942 273.0002 295.3736 298.9829 346.3016 371.9415 383.8100 406.8912 417.1468 428.1498 450.2201 459.4607 483.3203 526.7566 533.6425 571.9490 615.2117 639.8747 654.5387 672.8820 715.3960 723.3938 738.2241 810.6021 836.6858 846.2598 860.4580 891.2541 900.2031 943.7607 994.1573 999.3191 1008.1701 1016.1107 1041.0927 1082.6525 1114.7747 1152.3784 1164.0971 1174.0441 1184.3693 1213.6692 1248.4386 1279.7232 1286.9782 1344.4719 1396.6798 1423.0152 1432.4342 1445.9327 1469.2424 1475.0434 1535.0114 1547.0458 1586.6966 1593.6692 1612.6797 1626.3505 3133.8089 3135.1401 3139.7085 3150.6762 3162.2015 3171.0669 3541.6707 3584.9649 8.3513 7.6168 4.8298 8.5686 6.2423 6.1179 4.4616 6.1761 6.7649 4.8238 10.1244 7.2987 10.5924 1.1402 2.5388 1.6450 2.6994 11.3754 5.9935 4.4781 7.2491 7.2580 4.7402 6.2397 3.3675 5.9973 7.6039 3.6920 2.3388 1.8498 7.9267 1.6937 2.2271 6.6100 1.5704 2.1857 4.6623 1.3934 5.0630 1.3657 2.0406 2.8330 2.2124 1.2546 1.6428 1.2748 1.2987 2.1020 1.6698 2.3382 4.0128 5.9546 9.9819 7.3236 2.7626 3.0748 2.6859 3.8990 10.1844 9.3702 7.0392 6.9919 7.0949 6.8316 1.0919 1.0863 1.0923 1.0902 1.0944 1.1001 1.0657 1.0661 0.0082 0.0152 0.0402 0.1069 0.1245 0.1414 0.1184 0.2712 0.3477 0.2541 0.7154 0.5949 0.9193 0.1112 0.2603 0.1777 0.3224 1.4149 0.8249 0.7321 1.2163 1.3989 1.0570 1.5052 0.8500 1.5999 2.2929 1.1383 0.7510 0.7161 3.2694 0.7146 0.9715 3.0935 0.7498 1.1470 2.7149 0.8198 3.0320 0.8308 1.3031 1.9565 1.6199 0.9816 1.3116 1.0353 1.0733 1.8243 1.5334 2.2561 3.9159 6.3417 11.4725 8.7376 3.3398 3.7876 3.4161 4.9982 14.1387 13.2132 10.4414 10.4627 10.8715 10.6464 6.3178 6.2910 6.3442 6.3764 6.4479 6.5178 7.8757 8.0730 7.9549 0.0024 0.1044 0.8865 2.5534 0.0000 1.9283 4.7607 4.0955 5.7136 4.3460 17.9732 13.0788 62.2359 33.6731 135.2511 48.7683 0.7098 5.9261 4.5250 0.2496 22.6152 4.9603 5.6803 13.8051 2.3990 8.9002 27.1842 45.4136 25.3318 31.3633 30.5015 5.5165 11.1065 26.7243 2.2238 69.7297 4.9483 38.1327 0.1251 10.3477 7.2476 239.8301 181.4111 17.0193 14.5128 35.1119 25.2630 32.1512 11.6408 495.4809 291.4743 0.0095 3.6206 4.4435 18.8520 3.7423 2.5996 70.3542 346.8671 36.8722 56.7381 31.0697 123.9791 7.9071 4.3116 5.4177 7.0293 1.5071 30.6772 34.3800 77.6412 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.38 0.00 0.00 0.32 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.26 0.00 0.00 -0.25 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.25 0.00 0.00 -0.39 0.00 0.00 -0.37 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.39 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