Gaussian 09 GINC-KIMIK2035 CBGUSER 000187598 EM64L-G09RevD.01 12-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,9,7,8,10,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s4;s6s7;s8;s6;s10s11;s10;s3;s5;s7;s8;s9;s11;s12;s1;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1389.inp" -scrdir="/scratch/" chk=000187598.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187598 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 3 21 5 22 4 5 14 6 8 7 15 9 11 9 16 10 17 18 12 13 12 19 20 23 24 25 1.4334 0.9807 1.4377 0.9842 1.5118 1.5527 1.1203 1.4117 1.3958 1.503 1.1169 1.4691 1.4029 1.3388 1.0898 1.4041 1.0912 1.0902 1.404 1.4935 1.3957 1.0896 1.0886 1.0984 1.0988 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 7 4 4 9 5 5 9 4 4 10 6 6 7 8 8 12 6 6 12 10 10 11 10 10 10 23 23 24 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 13 13 13 21 22 4 5 14 5 14 14 6 8 8 3 7 15 7 15 15 9 11 11 9 16 16 10 17 17 7 18 18 12 13 13 12 19 19 11 20 20 23 24 25 24 25 25 111.0142 109.6088 112.2701 108.1143 102.3715 112.6372 110.5809 110.3757 119.5639 120.0491 120.3523 109.4754 105.5137 107.8394 112.6174 110.5885 110.5731 119.7046 119.109 121.1854 121.2563 114.8183 123.9242 120.276 119.4483 120.2745 121.4246 116.7452 121.8278 119.4059 120.166 120.4255 120.4594 119.8584 119.6821 120.3925 119.9443 119.6629 112.415 112.2962 110.7523 106.8272 107.1263 107.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 1 1 5 5 14 14 1 1 1 4 4 4 14 14 14 3 3 8 8 3 3 6 6 2 2 3 3 15 15 4 4 11 11 4 4 9 9 5 5 16 16 4 4 17 17 8 8 13 13 8 8 8 12 12 12 6 6 19 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 12 12 12 12 4 5 14 3 7 15 6 8 6 8 6 8 2 7 15 2 7 15 2 7 15 9 11 9 11 10 17 10 17 9 16 9 16 9 16 7 18 7 18 12 19 12 19 6 18 6 18 12 13 12 13 11 20 11 20 23 24 25 23 24 25 10 20 10 20 -49.0801 75.7799 -167.682 -51.8726 -173.3056 68.5015 150.2596 -31.8749 27.9294 -154.2051 -96.0949 81.7706 77.5422 -165.4142 -41.1402 -157.8164 -40.7729 83.5012 -33.6789 83.3647 -152.3613 -1.2059 178.4369 -179.0648 0.5779 -178.642 0.9454 -0.7935 178.7939 149.2159 -31.155 29.8437 -150.5271 -94.4388 85.1903 -13.0944 166.3507 167.2704 -13.2845 0.0478 179.9619 179.6851 -0.4008 -2.6619 177.9213 177.7437 -1.673 0.3782 -179.0432 -179.2058 1.3728 0.2478 -179.9629 179.6677 -0.543 -151.8657 -31.3625 88.3366 28.7188 149.2221 -91.0789 -0.4601 179.75 179.6256 -0.1643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4963 LenP2D= 17344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.21D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00791 0.01000 0.01206 0.01278 0.01452 0.01555 0.01628 0.01760 0.01878 0.02063 0.02082 0.02095 0.02106 0.02107 0.02208 0.04099 0.04941 0.05455 0.06044 0.07155 0.07263 0.07804 0.07966 0.13005 0.15120 0.15969 0.15995 0.15999 0.16000 0.16000 0.16010 0.16028 0.16153 0.16558 0.17385 0.20636 0.21742 0.22505 0.23581 0.23756 0.24750 0.25017 0.26810 0.30442 0.31310 0.31665 0.31823 0.33250 0.33654 0.33830 0.33899 0.34595 0.34744 0.34811 0.34851 0.34936 0.35342 0.39043 0.39580 0.40241 0.41603 0.43957 0.45092 0.45424 0.47302 0.50498 0.51112 0.55151 RFO step: Lambda=-3.23092470D-07. 1 2 3 0.00158088 0.00000200 0.00000000 0.00000755 0.00000732 0.00000732 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.79709 1.87680 2.76910 1.87809 2.88435 2.91441 2.09285 2.70398 2.66104 2.85794 2.11770 2.78835 2.67677 2.57638 2.06877 2.68676 2.07235 2.07252 2.67904 2.86909 2.66686 2.07263 2.07236 2.08645 2.08687 2.09335 1.88632 1.86476 1.98663 1.90565 1.79774 1.96016 1.92219 1.88214 2.05830 2.12495 2.09734 1.92580 1.90448 1.91086 1.94658 1.87731 1.89826 2.08543 2.06805 2.12960 2.09815 2.04102 2.14186 2.11811 2.07476 2.09013 2.11987 2.05974 2.10325 2.06185 2.10870 2.11260 2.10965 2.08207 2.09147 2.11104 2.08350 2.08863 1.94610 1.94711 1.93884 1.88623 1.87133 1.87064 -0.91707 1.28854 -2.99783 -0.81437 -2.95890 1.24856 2.77083 -0.44792 0.59413 -2.62462 -1.50385 1.56058 1.11668 -3.04678 -0.96671 -2.94582 -0.82610 1.25396 -0.82479 1.29493 -2.90819 -0.06663 3.05981 -3.13233 -0.00589 -3.07866 0.04241 -0.01592 3.10515 2.71206 -0.49808 0.58000 -2.63013 -1.48757 1.58548 -0.23285 2.93600 2.92445 -0.18988 0.01762 -3.12751 -3.13953 -0.00147 -0.04757 3.06609 -3.11652 -0.00287 0.02554 -3.10800 -3.09535 0.05430 -0.01369 3.12297 3.11983 -0.02670 -2.66342 -0.55256 1.53350 0.48646 2.59732 -1.59981 -0.00780 3.13874 3.13734 0.00070 -0.00016 0.00000 -0.00009 -0.00006 0.00003 -0.00002 0.00000 -0.00004 0.00007 0.00004 0.00001 0.00009 0.00001 0.00000 0.00003 0.00006 0.00000 0.00001 0.00004 0.00002 0.00007 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00002 -0.00002 0.00010 -0.00009 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00009 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00006 -0.00024 0.00004 -0.00014 0.00009 0.00008 0.00005 -0.00010 0.00011 -0.00004 0.00005 -0.00004 -0.00003 -0.00001 0.00005 0.00002 0.00003 -0.00002 -0.00008 0.00006 0.00001 0.00000 0.00003 0.00004 0.00002 0.00006 0.00036 0.00013 -0.00005 -0.00014 -0.00018 0.00014 0.00011 -0.00013 0.00007 0.00004 0.00015 0.00028 -0.00005 -0.00041 0.00000 0.00004 -0.00007 0.00001 0.00005 -0.00008 -0.00004 0.00011 -0.00005 0.00007 -0.00002 -0.00009 -0.00005 0.00014 0.00005 -0.00007 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00008 -0.00001 -0.00006 -0.00001 -0.00002 -0.00111 -0.00128 -0.00125 0.00263 0.00286 0.00268 0.00075 0.00054 0.00086 0.00065 0.00074 0.00053 -0.00153 -0.00136 -0.00155 -0.00153 -0.00136 -0.00155 -0.00140 -0.00122 -0.00142 0.00017 0.00001 0.00037 0.00022 0.00001 -0.00005 -0.00020 -0.00026 0.00109 0.00093 0.00098 0.00082 0.00121 0.00105 -0.00063 -0.00061 -0.00047 -0.00045 0.00000 -0.00009 -0.00016 -0.00025 -0.00004 -0.00007 0.00015 0.00013 -0.00003 0.00004 0.00003 0.00010 0.00026 0.00016 0.00018 0.00008 -0.00068 -0.00069 -0.00068 -0.00061 -0.00061 -0.00060 -0.00024 -0.00015 -0.00014 -0.00005 -0.00035 0.00003 -0.00033 -0.00017 0.00017 -0.00010 -0.00004 -0.00009 0.00016 0.00011 0.00006 0.00022 0.00000 -0.00001 0.00008 0.00011 -0.00003 -0.00001 0.00003 0.00009 0.00010 0.00002 0.00002 0.00003 0.00003 0.00004 0.00030 -0.00033 0.00007 0.00049 0.00027 -0.00047 0.00006 -0.00039 0.00033 -0.00025 -0.00007 0.00015 -0.00012 0.00029 -0.00017 -0.00010 -0.00003 -0.00021 0.00008 0.00013 0.00007 -0.00040 0.00035 0.00006 -0.00007 0.00001 -0.00017 -0.00006 0.00026 -0.00008 0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00008 -0.00007 0.00018 -0.00004 -0.00004 -0.00012 -0.00187 -0.00205 -0.00216 0.00040 0.00060 0.00054 0.00074 0.00100 0.00040 0.00067 0.00117 0.00143 -0.00068 -0.00085 -0.00105 -0.00056 -0.00072 -0.00093 -0.00104 -0.00121 -0.00141 -0.00005 -0.00002 -0.00030 -0.00027 0.00007 0.00027 0.00035 0.00055 0.00102 0.00140 0.00103 0.00141 0.00127 0.00166 0.00009 -0.00092 0.00006 -0.00095 -0.00011 -0.00004 -0.00009 -0.00001 -0.00057 0.00046 -0.00095 0.00009 -0.00006 -0.00040 -0.00025 -0.00060 -0.00033 0.00021 0.00001 0.00055 -0.00213 -0.00218 -0.00225 -0.00248 -0.00253 -0.00261 0.00042 -0.00012 0.00035 -0.00019 -0.00044 -0.00003 -0.00058 -0.00013 0.00003 -0.00002 0.00004 -0.00003 0.00006 0.00022 0.00002 0.00027 -0.00005 -0.00003 0.00007 0.00016 -0.00001 0.00002 0.00001 0.00001 0.00017 0.00003 0.00002 0.00006 0.00007 0.00007 0.00035 0.00002 0.00021 0.00046 0.00012 -0.00069 0.00021 -0.00027 0.00019 -0.00016 -0.00002 0.00031 0.00016 0.00023 -0.00061 -0.00010 0.00002 -0.00028 0.00008 0.00020 -0.00002 -0.00044 0.00047 0.00000 0.00001 -0.00001 -0.00027 -0.00011 0.00040 -0.00003 -0.00005 0.00008 -0.00004 0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00010 0.00001 0.00017 -0.00011 -0.00005 -0.00015 -0.00296 -0.00335 -0.00341 0.00302 0.00347 0.00322 0.00148 0.00154 0.00125 0.00131 0.00190 0.00196 -0.00221 -0.00221 -0.00261 -0.00209 -0.00208 -0.00248 -0.00244 -0.00243 -0.00283 0.00012 0.00000 0.00007 -0.00005 0.00008 0.00022 0.00015 0.00029 0.00210 0.00233 0.00200 0.00222 0.00248 0.00270 -0.00053 -0.00153 -0.00040 -0.00140 -0.00011 -0.00014 -0.00024 -0.00027 -0.00061 0.00040 -0.00081 0.00021 -0.00009 -0.00036 -0.00023 -0.00049 -0.00007 0.00037 0.00019 0.00064 -0.00282 -0.00287 -0.00294 -0.00309 -0.00314 -0.00321 0.00018 -0.00027 0.00020 -0.00024 2.79665 1.87677 2.76852 1.87797 2.88437 2.91439 2.09289 2.70394 2.66110 2.85816 2.11772 2.78862 2.67672 2.57634 2.06883 2.68692 2.07234 2.07254 2.67906 2.86909 2.66703 2.07266 2.07238 2.08651 2.08693 2.09342 1.88668 1.86478 1.98685 1.90612 1.79786 1.95948 1.92240 1.88187 2.05849 2.12479 2.09732 1.92611 1.90464 1.91109 1.94597 1.87721 1.89827 2.08515 2.06813 2.12980 2.09813 2.04059 2.14233 2.11812 2.07477 2.09012 2.11960 2.05963 2.10365 2.06182 2.10865 2.11268 2.10961 2.08213 2.09144 2.11105 2.08353 2.08860 1.94621 1.94712 1.93901 1.88612 1.87128 1.87049 -0.92003 1.28520 -3.00124 -0.81135 -2.95543 1.25178 2.77231 -0.44638 0.59537 -2.62331 -1.50195 1.56255 1.11447 -3.04898 -0.96932 -2.94791 -0.82818 1.25148 -0.82723 1.29250 -2.91102 -0.06650 3.05981 -3.13226 -0.00595 -3.07858 0.04262 -0.01576 3.10544 2.71416 -0.49575 0.58200 -2.62791 -1.48509 1.58819 -0.23338 2.93448 2.92405 -0.19128 0.01751 -3.12765 -3.13977 -0.00174 -0.04818 3.06649 -3.11734 -0.00266 0.02545 -3.10836 -3.09557 0.05381 -0.01376 3.12334 3.12002 -0.02606 -2.66624 -0.55543 1.53056 0.48337 2.59418 -1.60302 -0.00763 3.13847 3.13755 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000032 0.007450 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.957568e-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 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 3 21 5 22 4 5 14 6 8 7 15 9 11 9 16 10 17 18 12 13 12 19 20 23 24 25 1.4802 0.9932 1.4653 0.9938 1.5263 1.5422 1.1075 1.4309 1.4082 1.5124 1.1206 1.4755 1.4165 1.3634 1.0947 1.4218 1.0966 1.0967 1.4177 1.5183 1.4112 1.0968 1.0966 1.1041 1.1043 1.1078 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 1 1 1 4 4 5 3 3 6 2 2 2 3 3 7 4 4 9 5 5 9 4 4 10 6 6 7 8 8 12 6 6 12 10 10 11 10 10 10 23 23 24 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 13 13 13 21 22 4 5 14 5 14 14 6 8 8 3 7 15 7 15 15 9 11 11 9 16 16 10 17 17 7 18 18 12 13 13 12 19 19 11 20 20 23 24 25 24 25 25 108.0784 106.8429 113.8258 109.1859 103.0031 112.3091 110.1333 107.8388 117.9318 121.7509 120.169 110.3402 109.1189 109.4843 111.531 107.5619 108.7622 119.4863 118.4906 122.0171 120.215 116.9421 122.7197 121.359 118.8747 119.7558 121.4596 118.0142 120.5076 118.1356 120.8197 121.043 120.8739 119.2936 119.8322 120.9536 119.3759 119.6699 111.5034 111.561 111.0872 108.0729 107.2196 107.1798 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 21 21 21 22 22 22 1 1 5 5 14 14 1 1 1 4 4 4 14 14 14 3 3 8 8 3 3 6 6 2 2 3 3 15 15 4 4 11 11 4 4 9 9 5 5 16 16 4 4 17 17 8 8 13 13 8 8 8 12 12 12 6 6 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 12 12 12 4 5 14 3 7 15 6 8 6 8 6 8 2 7 15 2 7 15 2 7 15 9 11 9 11 10 17 10 17 9 16 9 16 9 16 7 18 7 18 12 19 12 19 6 18 6 18 12 13 12 13 11 20 11 20 23 24 25 23 24 25 10 20 10 -52.544 73.8282 -171.763 -46.66 -169.5323 71.5374 158.7568 -25.6639 34.0409 -150.3798 -86.1645 89.4148 63.9812 -174.5676 -55.3886 -168.7833 -47.3321 71.8469 -47.2569 74.1943 -166.6268 -3.8174 175.3143 -179.4694 -0.3377 -176.3942 2.4297 -0.912 177.9118 155.3894 -28.5378 33.2318 -150.6953 -85.2315 90.8414 -13.3416 168.2205 167.5585 -10.8794 1.0093 -179.193 -179.8821 -0.0845 -2.7253 175.674 -178.5637 -0.1644 1.4634 -178.0753 -177.3503 3.111 -0.7843 178.9329 178.7532 -1.5295 -152.603 -31.6591 87.863 27.8718 148.8157 -91.6621 -0.447 179.8366 179.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,7,8,10,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s4;s6s7;s8;s6;s10s11;s10;s3;s5;s7;s8;s9;s11;s12;s1;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005910 0.000000 1.433432 2.442594 0.000000 2.445994 3.757574 1.511824 0.000000 2.418566 1.437709 1.552665 2.550166 0.000000 3.696896 4.160733 2.526755 1.411685 2.885371 0.000000 3.751913 2.341321 2.542543 2.880571 1.502955 2.449830 0.000000 2.842880 4.945845 2.519405 1.395846 3.810306 2.435710 4.273337 0.000000 4.203506 3.552558 2.885997 2.491303 2.477769 1.469127 1.338798 3.774533 0.000000 4.222197 6.174734 3.813114 2.428207 4.943618 2.817154 5.106379 1.404117 4.286164 0.000000 4.831657 5.561958 3.810486 2.426463 4.267249 1.402868 3.713891 2.799591 2.502154 2.429375 0.000000 5.040559 6.422939 4.308834 2.797281 5.117828 2.429195 4.872221 2.424598 3.780763 1.404012 1.395665 0.000000 5.143348 7.456359 5.030072 3.795121 6.277265 4.310577 6.568703 2.511865 5.779593 1.493458 3.797987 2.515037 0.000000 1.999495 2.537207 1.120322 2.175208 2.208433 3.106847 3.007511 2.996846 3.367949 4.268238 4.338234 4.804210 5.405879 0.000000 2.553640 2.073216 2.208568 3.016155 1.116864 3.359641 2.164713 4.119021 3.049090 5.202694 4.621720 5.400696 6.467467 3.097751 0.000000 4.592794 2.459866 3.470152 3.962251 2.195803 3.466293 1.089800 5.357034 2.146763 6.181727 4.638793 5.873572 7.650772 3.787142 2.726586 0.000000 2.520779 5.108587 2.713212 2.153353 4.156583 3.420718 4.918299 1.091243 4.643233 2.169627 3.890732 3.417320 2.727256 3.051112 4.414131 5.971937 0.000000 5.291055 4.420021 3.956512 3.441432 3.484669 2.188281 2.126151 4.612419 1.090243 4.881198 2.707290 4.094233 6.353090 4.339241 4.010936 2.522208 5.559030 0.000000 5.792812 6.144297 4.686970 3.416545 4.892082 2.162668 4.041933 3.889131 2.723968 3.413830 1.089557 2.154306 4.668013 5.187610 5.231259 4.797814 4.980260 2.483410 0.000000 6.099134 7.485548 5.397416 3.885872 6.170199 3.412309 5.827434 3.412691 4.653509 2.163823 2.153309 1.088599 2.725588 5.870273 6.417760 6.783841 4.320055 4.783979 2.473945 0.000000 0.980687 3.562847 2.006160 2.584179 2.737742 3.756404 4.008386 2.817129 4.363963 4.067771 4.760394 4.884739 4.923179 2.845035 2.495506 4.883329 2.540142 5.436067 5.715432 5.897012 0.000000 2.646038 0.984176 2.559440 4.033636 1.996327 4.713958 3.214433 5.034198 4.340711 6.360993 6.106339 6.806689 7.520938 2.580389 2.391675 3.432642 4.985000 5.281349 6.799605 7.890099 3.267651 0.000000 6.143000 8.287480 5.887685 4.562739 7.097642 4.839507 7.216726 3.395851 6.285646 2.165127 4.061871 2.687420 1.098356 6.191542 7.349128 8.275235 3.726595 6.707312 4.756631 2.486155 5.966070 8.421183 0.000000 5.015777 7.510938 5.073263 4.064021 6.471708 4.838145 6.932312 2.691209 6.278663 2.164020 4.555716 3.389062 1.098807 5.287027 6.724957 8.012800 2.500143 6.942004 5.497001 3.712701 4.910323 7.457283 1.764232 0.000000 5.381194 7.839866 5.456749 4.278192 6.606784 4.806700 6.982391 3.026987 6.250634 2.146138 4.298314 3.049963 1.100402 5.991522 6.613038 8.064284 3.140261 6.851564 5.129511 3.168768 4.969315 7.861487 1.768927 1.769120 0.000000 1.5934025 0.5697917 0.4287582 -9.91365 -9.91260 -9.90479 -9.90378 -9.90257 -9.90164 -9.89978 -9.89100 -0.95802 -0.93110 -0.79919 -0.74885 -0.70090 -0.69330 -0.65237 -0.62606 -0.58129 -0.55209 -0.54045 -0.49597 -0.47187 -0.46140 -0.43607 -0.43355 -0.40457 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22.81545 41.47281 41.54417 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 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 -18.76825 -18.75269 -9.95795 -9.95384 -9.91504 -9.91365 -9.91260 -9.90479 -9.90378 -9.90257 -9.90164 -9.89978 -9.89100 -0.95802 -0.93110 -0.79919 -0.74885 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13228 0.85954 0.94238 0.89465 1.31713 1.08959 1.05960 0.51443 0.36224 0.25736 1.13231 0.85951 0.94328 0.90783 1.12792 1.04715 1.28286 0.38789 0.26901 0.48693 1.17439 0.81395 0.74017 0.58218 0.90778 0.74944 0.91286 0.09367 0.07344 0.22034 1.17432 0.81375 0.75199 0.40883 0.91499 0.92265 0.77724 -0.05065 -0.09904 0.18993 1.17441 0.81404 0.74622 0.55845 0.77758 0.89632 0.89386 0.03817 0.13115 0.11192 1.17431 0.81384 0.75337 0.44878 0.92406 0.91802 0.78394 -0.08468 -0.23387 0.19668 1.17439 0.81405 0.75545 0.52034 0.96278 0.88944 0.75529 0.12020 0.02325 0.22065 1.17432 0.81392 0.74676 0.56908 0.91994 0.94857 0.77294 0.08997 0.27938 0.24813 1.17436 0.81399 0.75279 0.51998 0.92256 0.93881 0.77146 0.04650 0.16712 0.25514 1.17438 0.81401 0.75980 0.35539 0.91459 0.92113 0.75753 -0.15821 -0.22624 0.19866 1.17435 0.81398 0.75309 0.53838 0.92646 0.94258 0.76147 0.06957 0.19041 0.24925 1.17436 0.81402 0.75065 0.54942 0.93832 0.92198 0.77110 0.19498 0.06806 0.24230 1.17416 0.81430 0.72447 0.72285 0.89685 0.92598 0.92817 0.17429 0.23188 0.23281 0.50552 0.22187 0.51130 0.27729 0.51330 0.23026 0.51558 0.20440 0.51826 0.24517 0.51923 0.24050 0.51981 0.24068 0.49019 0.17075 0.48757 0.15631 0.51260 0.25993 0.51235 0.25736 0.50973 0.25430 -2.3974 0.0855 1.6326 2.9018 -77.0593 -71.6947 -77.5187 -0.4803 2.4269 -2.2843 -1.6351 3.7295 -2.0945 -0.4803 2.4269 -2.2843 -56.1741 26.6953 15.9480 0.5323 -5.6616 15.4508 3.1839 -10.4254 8.1980 -1.9084 -2404.5832 -856.8975 -124.2169 -28.5201 68.4817 17.9214 -19.9155 43.3369 -8.4250 -472.7008 -430.7405 -162.9287 4.9450 7.7547 -1.3385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,7,8,10,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s4;s6s7;s8;s6;s10s11;s10;s3;s5;s7;s8;s9;s11;s12;s1;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932309 0.000000 1.480155 2.469169 0.000000 2.519085 3.822312 1.526331 0.000000 2.463685 1.465343 1.542241 2.548597 0.000000 3.798901 4.258634 2.534399 1.430884 2.895567 0.000000 3.811118 2.426137 2.525421 2.906030 1.512357 2.477037 0.000000 2.924748 5.005981 2.564114 1.408164 3.818170 2.460805 4.310454 0.000000 4.286384 3.666701 2.874181 2.510589 2.494242 1.475529 1.363359 3.803463 0.000000 4.336025 6.268731 3.874755 2.467412 4.976592 2.867305 5.173866 1.421770 4.342639 0.000000 4.951094 5.673090 3.830912 2.446939 4.291427 1.416485 3.762300 2.814389 2.529784 2.461613 0.000000 5.163079 6.526364 4.347633 2.823679 5.144947 2.459594 4.929967 2.435622 3.821883 1.417689 1.411240 0.000000 5.265759 7.557816 5.119919 3.857337 6.327964 4.385319 6.657784 2.557031 5.860594 1.518255 3.856040 2.556337 0.000000 2.038396 2.597917 1.107486 2.172533 2.156733 3.024655 2.866953 3.082923 3.222896 4.343643 4.273770 4.801701 5.543815 0.000000 2.645901 2.120969 2.162710 2.871568 1.120638 3.226588 2.152508 3.971836 2.975579 5.061969 4.490325 5.256545 6.340950 3.061270 0.000000 4.659971 2.585923 3.475608 3.997752 2.232935 3.489531 1.094744 5.403559 2.161185 6.251548 4.678076 5.926272 7.743208 3.677977 2.778498 0.000000 2.566459 5.143514 2.762045 2.162632 4.161225 3.447545 4.950485 1.096642 4.671662 2.184423 3.910498 3.433385 2.767022 3.195847 4.288013 6.018775 0.000000 5.379784 4.541591 3.953016 3.480345 3.500344 2.213632 2.140022 4.664127 1.096732 4.964080 2.759085 4.162647 6.462794 4.194882 3.939824 2.511974 5.609212 0.000000 5.920607 6.269101 4.705726 3.442231 4.924309 2.174780 4.093856 3.911133 2.751226 3.451326 1.096789 2.175895 4.731032 5.096077 5.121689 4.834536 5.007125 2.531876 0.000000 6.233902 7.599306 5.443855 3.920305 6.206601 3.448255 5.894102 3.431818 4.701636 2.176639 2.174026 1.096646 2.760399 5.870440 6.282394 6.842584 4.343995 4.859513 2.499693 0.000000 0.993160 3.417292 2.022271 2.649750 2.741320 3.885128 4.077042 2.881618 4.475975 4.189548 4.922408 5.042306 5.040591 2.867744 2.508696 4.950713 2.535536 5.562404 5.896918 6.074604 0.000000 2.450496 0.993843 2.519739 4.003208 1.994715 4.730035 3.267458 4.987347 4.397041 6.342854 6.127318 6.806420 7.503167 2.648423 2.430835 3.559126 4.911127 5.354915 6.842809 7.898982 2.976667 0.000000 6.256122 8.405875 5.968240 4.620181 7.148045 4.905821 7.304059 3.435572 6.361065 2.180151 4.107782 2.714510 1.104101 6.306329 7.218444 8.365959 3.765396 6.814645 4.806216 2.501853 6.085099 8.420469 0.000000 5.089681 7.604795 5.154117 4.116975 6.515019 4.906068 7.012954 2.728858 6.352900 2.181039 4.606344 3.422656 1.104323 5.448998 6.604036 8.104361 2.530584 7.047175 5.553532 3.742841 4.962062 7.430556 1.787479 0.000000 5.543282 7.908482 5.556497 4.340551 6.650046 4.880879 7.064964 3.076080 6.328422 2.177713 4.362585 3.102865 1.107752 6.142826 6.476080 8.143001 3.191386 6.953118 5.200792 3.223554 5.125217 7.813119 1.780533 1.780256 0.000000 1.5491457 0.5566948 0.4168248 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4960 LenP2D= 17266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.45D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.808843649672 -575.877014034006 -0.068170384334 -576.028274812861 -0.151260778855 -576.040126126813 -0.011851313951 -576.044280810945 -0.004154684132 -576.045192395311 -0.000911584367 -576.045200433740 -0.000008038428 -576.045202021444 -0.000001587705 -576.045146404070 0.000055617375 -576.045146629055 -0.000000224985 -576.045146604246 0.000000024809 -576.045146757587 -0.000000153341 -576.045146759507 -0.000000001920 -576.045146759553 -0.000000000046 -576.045146759621 -0.000000000068 -576.045146759619 0.000000000002 -576.045146760 16 5.737856319219e+02 -2.883134288114e+03 9.635521739689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.43210215e-01 3.36248038e-02 6.42321273e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002642438 -0.031400095 -0.001210893 0.020758921 -0.003581287 -0.009388280 0.005382743 0.013092969 -0.001605818 0.003892910 -0.003811695 -0.000340326 -0.005273402 0.003053261 -0.008141794 0.006701953 0.006887513 0.000998814 0.016387307 -0.006339752 0.002251426 0.000619658 -0.002671875 -0.000103990 -0.016865129 0.009446489 -0.002868875 -0.006966263 -0.002221147 -0.001199749 -0.000712348 0.006735728 0.000183470 -0.003628197 0.003280945 0.000336574 -0.010680602 -0.006058809 -0.000106527 0.002703921 0.007724094 0.007212408 -0.008087171 0.000385645 0.001371304 0.002401612 0.003664498 0.001148892 -0.000168425 -0.002996693 -0.000774277 0.001696249 0.004627761 -0.000057989 0.001008766 0.004827310 0.000245143 -0.005020552 0.001732453 0.000242991 -0.002669056 0.002323124 0.008035044 -0.000575831 -0.006494857 0.001280642 -0.002660136 0.003311258 -0.000434902 0.001236655 -0.003575743 -0.001442930 -0.002126024 -0.001941094 0.004369640 0.031400095 0.006744369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.053401118537 -576.053473046730 -0.000071928193 -576.053473017324 0.000000029406 -576.053474033912 -0.000001016588 -576.053350552332 0.000123481581 -576.053350732733 -0.000000180402 -576.053350675806 0.000000056928 -576.053350847446 -0.000000171640 -576.053350850342 -0.000000002896 -576.053350850529 -0.000000000187 -576.053350850561 -0.000000000032 -576.053350850570 -0.000000000009 -576.053350851 12 5.731890566600e+02 -2.865395170704e+03 9.549733658508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.776294 -18.755959 -9.961955 -9.958836 -9.922261 -9.920897 -9.920540 -9.911132 -9.910893 -9.908709 -9.908519 -9.907868 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0.950358 0.961206 0.970333 0.997238 1.018702 1.045529 1.049243 1.070713 1.080105 1.099696 1.134117 1.137132 1.174096 1.204979 1.216391 1.268375 1.317967 1.354424 1.397555 1.438453 1.646775 1.752454 22.291463 22.475980 22.554745 22.567450 22.587259 22.632169 22.634203 22.690390 22.724202 22.731440 22.794199 41.467439 41.541811 29.118452 29.118313 15.958068 15.958855 15.956413 15.953531 15.953525 15.954343 15.954398 15.955348 15.954867 15.953634 15.956034 2.430959 2.614681 1.510082 1.536618 1.625606 1.603572 1.700496 1.516949 1.612799 1.450962 1.518837 1.308570 1.562172 1.260122 1.375195 1.477433 1.433549 1.311376 1.261519 1.117956 1.216459 1.404385 1.232803 1.462768 1.073228 1.604037 1.588376 1.897079 2.118224 1.152259 2.087016 1.353313 2.079928 1.349419 1.417175 1.389128 1.468782 1.625858 1.744951 1.524999 1.351208 1.280205 1.399290 1.356099 1.216491 1.198462 1.462515 1.570863 1.129448 1.811886 1.082906 1.425928 1.494137 1.381309 1.649440 0.964806 1.843238 1.467397 1.285034 1.263484 1.447062 1.247494 1.640947 1.551822 1.398032 1.536553 1.755916 1.509698 1.966686 1.654195 1.760262 1.715444 1.685284 1.832785 1.762958 1.648831 2.251180 2.253949 1.928354 2.087119 1.825853 1.879737 2.063637 1.525374 2.015125 2.006446 2.064851 1.936898 2.371519 2.203860 2.376214 3.250616 3.066522 2.583691 2.255798 2.092428 2.209230 2.513156 2.265262 2.530811 2.508153 2.652307 3.021089 3.110639 2.991223 2.945057 2.941541 2.918199 2.995830 2.983328 2.882686 2.939092 2.767781 2.662004 2.710064 2.801019 2.722059 2.642329 2.792444 3.037958 2.659740 2.607277 2.815047 3.049002 3.161242 2.931320 4.309249 5.095816 57.412030 57.407293 57.412823 57.402212 57.407925 57.393069 57.391329 57.402214 57.397483 57.389195 57.384380 105.853672 105.845182 5.731890566600D+02 PT804.400S 2017-10-12T01:05:36.000+02:00 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.429186 -0.444680 -0.268226 0.195978 -0.142115 0.305561 -0.235831 -0.563005 -0.362713 0.488954 -0.419540 -0.425184 -0.825760 0.272611 0.211406 0.256448 0.280014 0.236578 0.240267 0.239511 0.339060 0.356113 0.227474 0.230292 0.235974 0.00000 -9.92090 -9.92054 -9.91113 -9.91089 -9.90871 -9.90852 -9.90787 -9.89726 -0.94827 -0.92138 -0.79527 -0.74779 -0.69986 -0.69069 -0.65358 -0.62578 -0.57731 -0.54856 -0.54014 -0.49559 -0.46764 -0.45827 -0.43429 -0.43161 -0.40529 -0.39314 -0.38911 -0.38076 -0.37403 -0.36320 -0.34426 -0.33665 -0.32637 -0.31982 -0.30966 -0.28647 -0.27835 -0.26352 -0.24657 -0.22919 -0.21793 -0.19428 -0.07021 -0.04517 0.00301 0.03482 0.06902 0.08904 0.09279 0.09596 0.10169 0.11664 0.12811 0.14126 0.14528 0.15030 0.15735 0.16353 0.16565 0.17210 0.18226 0.19560 0.20537 0.21016 0.22827 0.24404 0.24821 0.26085 0.27540 0.27678 0.28723 0.29273 0.31029 0.32468 0.33111 0.34045 0.34976 0.35278 0.35982 0.37209 0.37317 0.38265 0.38999 0.39705 0.40483 0.41031 0.42233 0.43159 0.44406 0.45213 0.46367 0.47074 0.49521 0.52517 0.53156 0.54513 0.56864 0.58720 0.59363 0.63001 0.63498 0.63759 0.68224 0.72659 0.73911 0.74269 0.76948 0.79862 0.81223 0.82892 0.86440 0.88928 0.90584 0.93410 0.95036 0.96121 0.97033 0.99724 1.01870 1.04553 1.04924 1.07071 1.08010 1.09970 1.13412 1.13713 1.17410 1.20498 1.21639 1.26837 1.31797 1.35442 1.39756 1.43845 1.64677 1.75245 22.29146 22.47598 22.55475 22.56745 22.58726 22.63217 22.63420 22.69039 22.72420 22.73144 22.79420 41.46744 41.54181 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 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 -18.77629 -18.75596 -9.96196 -9.95884 -9.92226 -9.92090 -9.92054 -9.91113 -9.91089 -9.90871 -9.90852 -9.90787 -9.89726 -0.94827 -0.92138 -0.79527 -0.74779 -0.69986 -0.69069 -0.65358 -0.62578 -0.57731 -0.54856 -0.54014 -0.49559 -0.46764 -0.45827 -0.43429 -0.43161 -0.40529 -0.39314 -0.38911 -0.38076 -0.37403 -0.36320 -0.34426 -0.33665 -0.32637 -0.31982 -0.30966 -0.28647 -0.27835 -0.26352 -0.24657 -0.22919 -0.21793 -0.19428 -0.07021 -0.04517 0.00301 0.03482 0.06902 0.08904 0.09279 0.09596 0.10169 0.11664 0.12811 0.14126 0.14528 0.15030 0.15735 0.16353 0.16565 0.17210 0.18226 0.19560 0.20537 0.21016 0.22827 0.24404 0.24821 0.26085 0.27540 0.27678 0.28723 0.29273 0.31029 0.32468 0.33111 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85944 0.94791 0.91388 1.31715 1.04688 1.06630 0.52215 0.35404 0.27924 1.13236 0.85945 0.94619 0.91978 1.09462 1.02927 1.31224 0.38933 0.25573 0.50926 1.17443 0.81395 0.73942 0.58359 0.90239 0.71765 0.93613 0.10707 0.06487 0.23796 1.17436 0.81379 0.75051 0.43293 0.90619 0.91248 0.77460 -0.05266 -0.11090 0.19140 1.17442 0.81406 0.74365 0.55154 0.76723 0.88253 0.90945 0.03044 0.12724 0.12494 1.17435 0.81387 0.75232 0.47035 0.91801 0.90969 0.78063 -0.09167 -0.24965 0.20550 1.17443 0.81409 0.75571 0.53033 0.95374 0.88340 0.74980 0.11660 0.02663 0.22798 1.17435 0.81394 0.74630 0.58361 0.91000 0.94356 0.76995 0.09233 0.27167 0.25279 1.17438 0.81403 0.75151 0.54298 0.91192 0.93439 0.76797 0.04589 0.16112 0.25681 1.17443 0.81404 0.75852 0.38596 0.90292 0.91272 0.75208 -0.14974 -0.21791 0.20247 1.17438 0.81401 0.75226 0.55301 0.91690 0.93765 0.75839 0.07118 0.18510 0.25203 1.17439 0.81405 0.75052 0.56023 0.93101 0.91540 0.76619 0.18816 0.06364 0.24664 1.17419 0.81432 0.72338 0.73132 0.88672 0.92054 0.92484 0.17450 0.22987 0.23220 0.50988 0.21225 0.50945 0.28673 0.51063 0.23611 0.51345 0.21648 0.51487 0.25075 0.51569 0.24859 0.51614 0.25054 0.48638 0.17791 0.48142 0.16222 0.51007 0.26389 0.50982 0.26083 0.50671 0.25780 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.439369 -0.448240 -0.277450 0.207288 -0.125495 0.316601 -0.232689 -0.558520 -0.361010 0.464519 -0.414906 -0.410245 -0.811902 0.277872 0.203827 0.253262 0.270070 0.234380 0.235724 0.233326 0.335714 0.356360 0.226044 0.229348 0.235492 0.00000 -1.08421139e+00 1.19889193e-01 6.57050852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7558 0.3047 1.6701 3.2367 -79.0130 -70.9679 -78.4001 0.8012 2.1752 -3.5261 -2.8860 5.1591 -2.2731 0.8012 2.1752 -3.5261 -73.3159 25.3669 16.1738 0.4336 0.2555 15.0877 2.7135 -8.3588 12.6280 -3.9499 -2512.9895 -870.8790 -122.2232 6.3453 61.3997 22.6714 -33.0024 42.2363 -6.6176 -485.3538 -440.6111 -173.3444 -2.2104 17.4331 3.3206 0 -576.0533509 7.523E-9 6.811E-5 -2.1456458,3.8356595,-1.6900137,0.595679,1.6171775,-2.6215355 C01 [X(C11H12O2)] -1.0842114 0.1198892 0.6570509 @ -0.000080326 0.000167208 -0.000065180 -0.000077543 -0.000013894 0.000045015 0.000010986 -0.000322007 0.000045238 0.000142458 0.000192256 0.000030569 0.000130206 -0.000054438 -0.000041940 -0.000155024 -0.000073016 0.000005103 -0.000135085 0.000050952 -0.000054446 0.000005048 -0.000074484 0.000009051 0.000132564 0.000052515 0.000037226 -0.000054935 -0.000005547 0.000017942 0.000046071 0.000024189 -0.000013385 -0.000031455 -0.000006002 -0.000056015 0.000023831 0.000018672 -0.000006762 0.000045068 0.000039721 0.000004775 -0.000035157 0.000012003 0.000007440 0.000060411 -0.000048458 -0.000007877 0.000006533 -0.000006635 0.000020499 -0.000030586 0.000009993 -0.000025475 -0.000002131 0.000016309 -0.000000870 -0.000013781 0.000008833 0.000013967 0.000043881 -0.000008905 0.000020554 0.000006879 0.000057490 0.000002488 -0.000025675 0.000016153 0.000011094 -0.000003863 -0.000017422 -0.000019924 -0.000008376 -0.000035482 0.000020913 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,7,8,10,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s4;s6s7;s8;s6;s10s11;s10;s3;s5;s7;s8;s9;s11;s12;s1;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000187598 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,9,7,8,10,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s4;s6s7;s8;s6;s10s11;s10;s3;s5;s7;s8;s9;s11;s12;s1;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1851.inp" -scrdir="/scratch/" chk=000187598-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 000187598 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000222 0.000072 0.153047 0.034578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.198651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.1794157509 154 360 154 47 47 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,7,8,10,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s4;s6s7;s8;s6;s10s11;s10;s3;s5;s7;s8;s9;s11;s12;s1;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932309 0.000000 1.480156 2.469169 0.000000 2.519086 3.822312 1.526331 0.000000 2.463685 1.465343 1.542240 2.548596 0.000000 3.798901 4.258634 2.534399 1.430884 2.895566 0.000000 3.811117 2.426137 2.525420 2.906029 1.512357 2.477036 0.000000 2.924749 5.005980 2.564114 1.408164 3.818170 2.460805 4.310453 0.000000 4.286384 3.666700 2.874180 2.510589 2.494242 1.475529 1.363359 3.803463 0.000000 4.336026 6.268731 3.874755 2.467412 4.976591 2.867305 5.173866 1.421770 4.342639 0.000000 4.951095 5.673090 3.830912 2.446939 4.291426 1.416486 3.762300 2.814389 2.529784 2.461613 0.000000 5.163079 6.526364 4.347633 2.823679 5.144947 2.459594 4.929967 2.435622 3.821883 1.417690 1.411239 0.000000 5.265759 7.557815 5.119918 3.857336 6.327963 4.385319 6.657783 2.557031 5.860594 1.518254 3.856040 2.556338 0.000000 2.038396 2.597917 1.107486 2.172533 2.156733 3.024655 2.866952 3.082923 3.222896 4.343644 4.273771 4.801702 5.543815 0.000000 2.645901 2.120969 2.162710 2.871569 1.120638 3.226589 2.152509 3.971836 2.975580 5.061969 4.490326 5.256545 6.340949 3.061270 0.000000 4.659971 2.585923 3.475608 3.997752 2.232935 3.489531 1.094744 5.403558 2.161185 6.251548 4.678075 5.926272 7.743207 3.677977 2.778498 0.000000 2.566460 5.143514 2.762045 2.162632 4.161225 3.447545 4.950485 1.096642 4.671663 2.184423 3.910498 3.433385 2.767022 3.195848 4.288014 6.018775 0.000000 5.379785 4.541591 3.953015 3.480345 3.500344 2.213632 2.140022 4.664127 1.096732 4.964080 2.759086 4.162646 6.462794 4.194882 3.939824 2.511973 5.609212 0.000000 5.920607 6.269101 4.705726 3.442231 4.924309 2.174780 4.093856 3.911133 2.751226 3.451327 1.096789 2.175895 4.731032 5.096078 5.121690 4.834536 5.007125 2.531876 0.000000 6.233903 7.599306 5.443855 3.920305 6.206601 3.448255 5.894101 3.431818 4.701636 2.176639 2.174026 1.096646 2.760399 5.870441 6.282395 6.842583 4.343995 4.859512 2.499693 0.000000 0.993160 3.417291 2.022271 2.649750 2.741319 3.885128 4.077041 2.881618 4.475975 4.189548 4.922409 5.042306 5.040591 2.867744 2.508696 4.950713 2.535537 5.562404 5.896918 6.074604 0.000000 2.450496 0.993844 2.519740 4.003209 1.994716 4.730035 3.267458 4.987347 4.397041 6.342855 6.127319 6.806421 7.503167 2.648423 2.430835 3.559127 4.911128 5.354915 6.842810 7.898982 2.976666 0.000000 6.256122 8.405874 5.968239 4.620180 7.148044 4.905821 7.304058 3.435571 6.361065 2.180150 4.107782 2.714510 1.104102 6.306329 7.218445 8.365958 3.765396 6.814645 4.806216 2.501853 6.085099 8.420469 0.000000 5.089681 7.604794 5.154116 4.116975 6.515019 4.906068 7.012953 2.728857 6.352900 2.181038 4.606344 3.422657 1.104324 5.448998 6.604036 8.104361 2.530584 7.047175 5.553532 3.742841 4.962062 7.430556 1.787479 0.000000 5.543282 7.908481 5.556497 4.340550 6.650045 4.880879 7.064964 3.076080 6.328422 2.177712 4.362585 3.102866 1.107752 6.142826 6.476081 8.143001 3.191386 6.953117 5.200791 3.223553 5.125217 7.813120 1.780533 1.780257 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,9,7,8,10,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s4;s6s7;s8;s6;s10s11;s10;s3;s5;s7;s8;s9;s11;s12;s1;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5491457 0.5566949 0.4168248 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= 5253 NPrTT= 26874 LenC2= 4960 LenP2D= 17266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.45D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.834404098839 -575.893272535220 -0.058868436380 -576.032788883670 -0.139516348450 -576.047006456518 -0.014217572849 -576.052090049692 -0.005083593174 -576.053337354245 -0.001247304553 -576.053349261671 -0.000011907426 -576.053353121986 -0.000003860315 -576.053387273468 -0.000034151481 -576.053387368182 -0.000000094714 -576.053387397913 -0.000000029731 -576.053387490891 -0.000000092978 -576.053387496052 -0.000000005162 -576.053387496169 -0.000000000117 -576.053387496197 -0.000000000027 -576.053387496184 0.000000000013 -576.053387496 16 5.731888937159e+02 -2.865395014117e+03 9.549733171546e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 4.44D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.06D+02 1.73D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 4.46D-01 7.01D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.51D-04 1.02D-03. 49 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.86D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.20D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 9.65D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.029 5.771 128.942 -1.910 -0.830 66.608 348.029 6.665 250.464 -5.098 -0.277 108.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.599S 2017-10-12T01:10:09.000+02:00 -18.77629 -18.75596 -9.96196 -9.95884 -9.92226 -9.92090 -9.92055 -9.91113 -9.91090 -9.90871 -9.90852 -9.90787 -9.89726 -0.94826 -0.92138 -0.79528 -0.74779 -0.69986 -0.69069 -0.65358 -0.62578 -0.57731 -0.54856 -0.54014 -0.49559 -0.46764 -0.45827 -0.43429 -0.43161 -0.40530 -0.39314 -0.38911 -0.38076 -0.37403 -0.36321 -0.34426 -0.33666 -0.32638 -0.31982 -0.30966 -0.28646 -0.27835 -0.26352 -0.24657 -0.22919 -0.21793 -0.19429 -0.07022 -0.04517 0.00301 0.03482 0.06902 0.08904 0.09279 0.09595 0.10168 0.11664 0.12811 0.14126 0.14528 0.15030 0.15735 0.16352 0.16565 0.17210 0.18225 0.19560 0.20537 0.21015 0.22827 0.24404 0.24820 0.26084 0.27540 0.27676 0.28723 0.29271 0.31027 0.32468 0.33109 0.34045 0.34976 0.35277 0.35983 0.37207 0.37317 0.38264 0.38998 0.39702 0.40482 0.41031 0.42232 0.43159 0.44407 0.45211 0.46366 0.47075 0.49520 0.52515 0.53155 0.54510 0.56864 0.58718 0.59363 0.63000 0.63498 0.63758 0.68223 0.72660 0.73910 0.74269 0.76947 0.79861 0.81223 0.82891 0.86440 0.88927 0.90584 0.93411 0.95035 0.96121 0.97032 0.99722 1.01871 1.04553 1.04923 1.07071 1.08010 1.09969 1.13410 1.13713 1.17410 1.20496 1.21639 1.26838 1.31797 1.35442 1.39755 1.43845 1.64677 1.75245 22.29146 22.47598 22.55474 22.56745 22.58726 22.63217 22.63420 22.69039 22.72420 22.73144 22.79420 41.46744 41.54181 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.439373 -0.448228 -0.277266 0.207255 -0.125584 0.316454 -0.232731 -0.558483 -0.361004 0.464507 -0.414913 -0.410169 -0.811951 0.277855 0.203872 0.253277 0.270059 0.234374 0.235732 0.233313 0.335719 0.356365 0.226055 0.229358 0.235506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.103653 -0.091863 0.000589 0.207255 0.078288 0.316454 0.020546 -0.288424 -0.126629 0.464507 -0.179181 -0.176856 -0.121031 0.00000 -1.11291457e+00 6.23192007e-02 6.15768886e-01 1.81029025e+02 5.77050658e+00 1.28942185e+02 -1.90999974e+00 -8.29575245e-01 6.66082074e+01 -13.7014 -7.3426 0.0004 0.0005 0.0009 9.5398 39.6267 68.4930 110.0261 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 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 39.3432 68.4826 110.0231 154.8062 199.4732 236.5331 270.7415 317.1156 328.4888 357.5422 373.0271 421.6929 444.0194 461.1171 476.7873 486.2648 534.4607 571.5398 648.9505 671.9609 704.9800 747.8479 789.1721 815.0007 849.9511 901.7498 923.6283 957.3993 965.1722 977.4435 979.6960 1003.4440 1027.8059 1047.7526 1073.7074 1126.4076 1154.7685 1163.8289 1177.9947 1219.7164 1227.2725 1240.0543 1248.5183 1283.7566 1318.0527 1348.2484 1356.8280 1373.2526 1396.0690 1396.5804 1424.1633 1472.0298 1473.5262 1493.8097 1571.0457 1620.8213 1643.9831 2854.7253 2973.9563 3013.4826 3055.0583 3085.5675 3117.7562 3124.4503 3128.4286 3141.9428 3166.0622 3524.5623 3527.9984 1.0172 5.4883 3.7698 3.9166 4.0574 4.4219 4.2018 3.0485 2.2449 1.4032 6.1964 3.1929 4.7875 2.9513 1.4403 2.6368 3.3049 3.2682 4.6321 5.1722 2.4606 2.9490 2.4017 3.2341 1.5600 2.4376 1.6375 1.8656 1.6391 1.4820 4.1341 1.5230 3.5816 1.5688 2.5222 1.8421 1.4152 1.3419 1.2557 1.5613 1.5369 1.1982 2.0011 1.7088 1.3313 2.1481 1.2466 2.6088 2.0143 1.2410 3.6012 1.1208 1.0571 3.3166 6.2414 6.7562 7.4755 1.0796 1.0389 1.0833 1.0945 1.0998 1.0872 1.0878 1.0910 1.0969 1.0980 1.0652 1.0654 0.0009 0.0152 0.0269 0.0553 0.0951 0.1458 0.1815 0.1806 0.1427 0.1057 0.5080 0.3345 0.5561 0.3697 0.1929 0.3674 0.5562 0.6290 1.1494 1.3760 0.7205 0.9717 0.8813 1.2657 0.6640 1.1678 0.8231 1.0075 0.8996 0.8342 2.3378 0.9035 2.2292 1.0147 1.7132 1.3771 1.1119 1.0709 1.0267 1.3685 1.3639 1.0856 1.8378 1.6593 1.3627 2.3006 1.3521 2.8986 2.3131 1.4261 4.3034 1.4309 1.3523 4.3605 9.0763 10.4574 11.9037 5.1837 5.4137 5.7961 6.0188 6.1694 6.2265 6.2565 6.2913 6.3798 6.4845 7.7963 7.8133 0.5149 0.7890 2.6320 2.5053 0.4356 9.0591 3.6399 2.8813 16.2304 46.8133 0.4941 2.0189 5.1479 16.6710 122.3880 91.9547 18.8001 11.6791 4.0359 0.2335 9.4132 5.4049 3.2747 6.3315 63.9268 22.8479 10.5016 4.0018 13.6333 15.7802 35.8493 3.4679 100.1006 20.6967 6.3398 1.9435 19.6073 4.9948 34.2263 60.3443 8.3090 17.1442 4.7100 4.9470 0.6072 9.8924 32.5850 12.4238 7.1453 6.9898 1.7052 14.7362 12.8914 22.5783 4.2511 8.4365 1.1720 59.5784 36.6407 10.3011 22.3094 17.3218 9.4507 12.6502 8.5825 25.9001 12.6926 13.4280 1.5090 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.10 -0.18 -0.52 0.18 -0.26 0.47 -0.33 0.50 0.07 -0.02 0.00 0.29 0.01 0.04 -0.33 -0.02 -0.04 0.12 0.00 -0.01 0.11 0.08 0.00 -0.08 0.00 -0.01 0.11 0.01 0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.09 -0.02 0.00 -0.07 0.00 -0.01 0.08 -0.01 0.00 -0.02 -0.03 0.01 -0.24 -0.10 -0.19 0.10 0.29 -0.01 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