Gaussian 09 GINC-KIMIK2035 CBGUSER 000246516 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,6,15,12,13,8,9,11,7,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s5;s5;s2s3;s7s10;s8;s9;s7;s12s13;s6;s6;s6;s8;s9;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23974.inp" -scrdir="/scratch/" chk=000246516.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 000246516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 12 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 4 7 4 10 10 5 6 8 9 16 17 18 11 14 12 19 13 20 11 21 15 22 15 23 24 25 26 27 1.4905 1.3585 1.4151 1.4317 1.1995 1.5139 1.5126 1.4007 1.4014 1.0987 1.0992 1.1022 1.3549 1.4822 1.3977 1.0943 1.397 1.0904 1.4415 1.0885 1.3985 1.0893 1.3995 1.0885 1.1028 1.1034 1.1023 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 1 1 1 2 2 5 4 4 8 4 4 4 16 16 17 1 1 11 5 5 12 5 5 13 2 2 3 7 7 10 8 8 15 9 9 15 7 7 7 24 24 25 12 12 13 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 7 10 2 5 6 5 6 6 8 9 9 16 17 18 17 18 18 11 14 14 12 19 19 13 20 20 3 11 11 10 21 21 15 22 22 15 23 23 24 25 26 25 26 26 13 27 27 118.5724 121.5513 110.1467 107.182 104.2365 111.624 107.4197 115.9313 119.8164 119.9282 120.2351 111.5097 111.2057 110.8036 108.277 107.2573 107.6107 122.2376 110.5783 127.1695 119.7608 119.7148 120.5242 119.7909 119.7535 120.4546 113.3538 114.1426 132.3649 121.2828 122.3319 116.3216 120.0763 119.801 120.1226 120.0404 119.9562 120.0034 111.1687 112.0878 111.5867 107.2029 107.1639 107.367 120.0963 119.9621 119.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 10 10 10 4 4 1 1 2 2 6 6 1 1 1 2 2 2 5 5 5 4 4 9 9 4 4 8 8 1 1 14 14 1 1 1 11 11 11 5 5 19 19 5 5 20 20 2 2 3 3 8 8 22 22 9 9 23 23 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 7 7 4 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 2 5 6 11 14 1 5 6 3 11 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 12 19 12 19 13 20 13 20 10 21 10 21 24 25 26 24 25 26 15 22 15 22 15 23 15 23 7 21 7 21 13 27 13 27 12 27 12 27 -34.4492 87.1724 -149.4142 13.269 -168.0282 40.4777 -78.4637 153.4107 159.7145 -24.028 -141.8242 39.8106 -21.135 160.4998 102.2897 -76.0755 -152.3003 -31.3376 88.3036 90.8262 -148.2112 -28.57 -34.7674 86.1953 -154.1635 -178.4462 1.707 -0.0861 -179.9329 178.4815 -1.8945 0.1233 179.7472 5.6772 -177.3321 -172.7987 4.1919 114.0215 -5.9405 -126.4044 -67.3554 172.6825 52.2187 0.0316 -179.8796 179.8772 -0.034 -0.1059 179.9261 -179.7272 0.3048 -1.1448 -178.3081 174.2032 -2.96 -0.0146 -179.9909 179.8963 -0.08 0.0519 -179.9717 -179.9801 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6179 LenP2D= 21207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.32D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00212 0.00552 0.01025 0.01294 0.01589 0.01895 0.02096 0.02099 0.02103 0.02106 0.02111 0.02113 0.02116 0.02117 0.02169 0.02345 0.05204 0.05815 0.05927 0.06057 0.07351 0.07663 0.08733 0.10109 0.15399 0.15911 0.15937 0.15987 0.16000 0.16000 0.16001 0.16005 0.16022 0.16049 0.16186 0.16384 0.16497 0.19427 0.21648 0.22003 0.22058 0.23591 0.23746 0.24564 0.25718 0.26434 0.29396 0.31526 0.32384 0.33123 0.33378 0.33435 0.33501 0.33635 0.33794 0.33916 0.34338 0.34790 0.34892 0.34919 0.35002 0.35033 0.37658 0.39671 0.40571 0.41735 0.41812 0.45582 0.45855 0.45894 0.47071 0.51548 0.53485 0.98402 RFO step: Lambda=-1.39514112D-07. 1 2 0.00085372 0.00000034 0.00000046 0.00000041 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 A45 A46 A47 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 2.85678 2.63413 2.77163 2.73945 2.35502 2.90014 2.87943 2.67483 2.67835 2.08230 2.08298 2.08197 2.59649 2.83428 2.67038 2.06875 2.66741 2.07082 2.76099 2.06067 2.67074 2.07008 2.67361 2.07064 2.08935 2.08875 2.08015 2.07049 2.00368 2.03786 1.92496 1.89684 1.84253 1.94313 1.86461 1.98903 2.10239 2.09039 2.08783 1.90936 1.91994 1.91642 1.89930 1.90622 1.91243 2.12147 1.95865 2.20275 2.09521 2.08765 2.10032 2.09771 2.08754 2.09786 2.05667 2.00146 2.22097 2.13004 2.10421 2.04340 2.09958 2.08758 2.09603 2.09696 2.09121 2.09502 1.92815 1.92103 1.93756 1.87086 1.90370 1.90108 2.08895 2.09772 2.09652 -0.79642 1.33824 -2.80457 0.31680 -2.85054 0.87312 -1.23405 2.86731 2.78028 -0.45119 -2.51468 0.70422 -0.39108 2.82782 1.71934 -1.34495 -3.14027 -1.05486 1.05116 1.09363 -3.10415 -0.99813 -1.06002 1.02539 3.13141 -3.08107 0.06496 -0.01667 3.12936 3.08326 -0.07142 0.01832 -3.13636 0.13903 -3.11875 -2.97302 0.05239 1.14000 -0.92271 -3.02892 -2.02879 2.19169 0.08547 0.00653 -3.13301 -3.13953 0.00411 -0.00979 3.13401 -3.13822 0.00557 -0.07817 -3.10742 2.96354 -0.06571 0.00208 -3.14040 -3.14157 -0.00087 -0.00045 -3.14116 3.13893 -0.00177 0.00009 -0.00003 -0.00010 0.00015 -0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00009 -0.00024 0.00015 -0.00012 -0.00010 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00009 -0.00006 -0.00010 -0.00005 0.00000 0.00004 0.00008 0.00003 -0.00012 0.00013 -0.00001 0.00009 0.00009 0.00005 -0.00007 -0.00010 -0.00007 0.00002 -0.00006 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00015 0.00011 0.00003 0.00005 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00018 -0.00013 0.00015 0.00002 -0.00007 -0.00015 0.00001 0.00000 0.00000 0.00025 0.00020 0.00021 -0.00060 -0.00079 0.00056 0.00066 0.00055 -0.00069 -0.00100 -0.00035 -0.00033 -0.00048 -0.00046 -0.00033 -0.00031 0.00008 0.00011 0.00011 0.00017 0.00019 0.00020 0.00004 0.00006 0.00007 0.00007 0.00010 0.00005 0.00008 -0.00006 -0.00002 -0.00003 0.00001 0.00016 0.00024 0.00038 0.00046 0.00080 0.00076 0.00094 0.00060 0.00055 0.00073 -0.00004 -0.00003 -0.00008 -0.00006 0.00000 -0.00001 -0.00003 -0.00005 0.00062 0.00054 0.00027 0.00019 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00033 -0.00009 -0.00026 0.00042 -0.00002 0.00012 0.00006 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00010 0.00000 -0.00001 0.00002 0.00001 -0.00013 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00013 -0.00006 0.00003 -0.00025 -0.00021 0.00031 0.00017 -0.00007 0.00001 -0.00001 0.00000 -0.00014 -0.00003 -0.00001 0.00005 0.00008 0.00006 0.00015 0.00008 -0.00023 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00014 0.00020 0.00005 -0.00014 0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00020 -0.00006 -0.00006 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00012 0.00036 0.00003 -0.00035 -0.00024 0.00032 0.00041 0.00017 -0.00047 -0.00049 -0.00069 -0.00066 -0.00062 -0.00059 -0.00022 -0.00019 0.00040 0.00035 0.00039 0.00038 0.00034 0.00038 -0.00009 -0.00014 -0.00009 0.00002 -0.00007 -0.00001 -0.00010 0.00001 -0.00013 0.00004 -0.00010 0.00009 -0.00003 -0.00003 -0.00015 -0.00027 -0.00023 -0.00042 -0.00015 -0.00012 -0.00030 0.00002 -0.00004 0.00011 0.00005 -0.00008 -0.00005 0.00006 0.00009 0.00029 0.00042 0.00024 0.00037 -0.00006 -0.00001 0.00000 0.00005 0.00009 0.00003 0.00006 0.00001 0.00050 -0.00018 -0.00050 0.00057 -0.00013 0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00007 0.00014 -0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00012 -0.00008 -0.00030 -0.00021 0.00035 0.00024 -0.00004 -0.00011 0.00011 0.00000 -0.00005 0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00016 0.00003 -0.00019 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00029 0.00031 0.00007 -0.00009 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00007 0.00010 -0.00004 -0.00007 -0.00008 0.00000 0.00001 -0.00001 0.00037 0.00057 0.00023 -0.00095 -0.00104 0.00088 0.00107 0.00073 -0.00116 -0.00149 -0.00104 -0.00099 -0.00111 -0.00106 -0.00055 -0.00050 0.00048 0.00046 0.00051 0.00055 0.00053 0.00058 -0.00005 -0.00007 -0.00003 0.00008 0.00003 0.00004 -0.00001 -0.00004 -0.00015 0.00001 -0.00009 0.00025 0.00021 0.00035 0.00031 0.00053 0.00052 0.00052 0.00044 0.00044 0.00043 -0.00002 -0.00007 0.00003 -0.00001 -0.00007 -0.00006 0.00003 0.00004 0.00092 0.00096 0.00052 0.00056 -0.00004 0.00000 0.00000 0.00005 0.00009 0.00005 0.00008 0.00004 2.85728 2.63395 2.77113 2.74002 2.35489 2.90016 2.87944 2.67488 2.67831 2.08229 2.08298 2.08197 2.59656 2.83442 2.67037 2.06875 2.66742 2.07081 2.76086 2.06069 2.67075 2.07008 2.67360 2.07064 2.08934 2.08875 2.08015 2.07049 2.00364 2.03775 1.92489 1.89654 1.84232 1.94349 1.86485 1.98899 2.10228 2.09050 2.08783 1.90931 1.92000 1.91646 1.89928 1.90621 1.91242 2.12163 1.95867 2.20255 2.09521 2.08765 2.10031 2.09771 2.08753 2.09787 2.05663 2.00116 2.22128 2.13011 2.10413 2.04341 2.09957 2.08758 2.09603 2.09696 2.09121 2.09501 1.92817 1.92110 1.93765 1.87083 1.90363 1.90100 2.08895 2.09772 2.09651 -0.79605 1.33881 -2.80434 0.31585 -2.85158 0.87400 -1.23298 2.86803 2.77912 -0.45269 -2.51572 0.70323 -0.39218 2.82676 1.71880 -1.34544 -3.13979 -1.05440 1.05167 1.09418 -3.10362 -0.99755 -1.06008 1.02531 3.13138 -3.08099 0.06499 -0.01663 3.12935 3.08321 -0.07157 0.01833 -3.13645 0.13928 -3.11853 -2.97267 0.05270 1.14053 -0.92218 -3.02840 -2.02835 2.19212 0.08590 0.00651 -3.13307 -3.13950 0.00410 -0.00986 3.13394 -3.13819 0.00561 -0.07726 -3.10646 2.96405 -0.06515 0.00204 -3.14040 -3.14157 -0.00083 -0.00036 -3.14111 3.13901 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000023 0.002924 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.966971e-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 R27 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 4 7 4 10 10 5 6 8 9 16 17 18 11 14 12 19 13 20 11 21 15 22 15 23 24 25 26 27 1.5117 1.3939 1.4667 1.4497 1.2462 1.5347 1.5237 1.4155 1.4173 1.1019 1.1023 1.1017 1.374 1.4998 1.4131 1.0947 1.4115 1.0958 1.4611 1.0905 1.4133 1.0954 1.4148 1.0957 1.1056 1.1053 1.1008 1.0957 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 1 1 1 2 2 5 4 4 8 4 4 4 16 16 17 1 1 11 5 5 12 5 5 13 2 2 3 7 7 10 8 8 15 9 9 15 7 7 7 24 24 25 12 12 13 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 7 10 2 5 6 5 6 6 8 9 9 16 17 18 17 18 18 11 14 14 12 19 19 13 20 20 3 11 11 10 21 21 15 22 22 15 23 23 24 25 26 25 26 26 13 27 27 114.8026 116.7611 110.2922 108.6812 105.5692 111.3333 106.8342 113.9628 120.458 119.7705 119.6241 109.3982 110.0043 109.803 108.822 109.2185 109.5741 121.5512 112.2222 126.208 120.0467 119.6133 120.3395 120.1899 119.6073 120.1985 117.8387 114.675 127.2524 122.0421 120.5626 117.0783 120.2968 119.6094 120.0937 120.1467 119.8175 120.0356 110.4749 110.0671 111.0138 107.1927 109.074 108.9241 119.6879 120.1903 120.1218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 4 4 10 10 10 4 4 1 1 2 2 6 6 1 1 1 2 2 2 5 5 5 4 4 9 9 4 4 8 8 1 1 14 14 1 1 1 11 11 11 5 5 19 19 5 5 20 20 2 2 3 3 8 8 22 22 9 9 23 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 4 7 7 4 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 2 5 6 11 14 1 5 6 3 11 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 12 19 12 19 13 20 13 20 10 21 10 21 24 25 26 24 25 26 15 22 15 22 15 23 15 23 7 21 7 21 13 27 13 27 12 27 12 -45.6313 76.6758 -160.6903 18.1512 -163.3242 50.0262 -70.706 164.2846 159.2984 -25.8514 -144.0806 40.3486 -22.4071 162.022 98.5111 -77.0597 -179.9243 -60.4391 60.2271 62.6602 -177.8546 -57.1884 -60.7348 58.7505 179.4166 -176.5325 3.7219 -0.9552 179.2992 176.6575 -4.0919 1.0495 -179.6999 7.9657 -178.691 -170.3415 3.0018 65.317 -52.8672 -173.5444 -116.2413 125.5745 4.8973 0.3743 -179.5081 -179.882 0.2357 -0.5607 179.5654 -179.8068 0.3193 -4.479 -178.0423 169.7982 -3.7652 0.1193 -179.9319 -179.999 -0.0501 -0.0261 -179.9749 179.8476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,6,15,12,13,8,9,11,7,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s5;s5;s2s3;s7s10;s8;s9;s7;s12s13;s6;s6;s6;s8;s9;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382649 0.000000 4.019406 2.202285 0.000000 1.490521 1.415077 3.488284 0.000000 2.418014 2.423496 4.058464 1.513918 0.000000 2.370372 2.360533 4.553246 1.512639 2.565704 0.000000 1.358499 2.734727 3.590344 2.450313 3.168608 3.591122 0.000000 3.640273 2.772743 3.859678 2.522421 1.400685 3.504088 4.130745 0.000000 2.808261 3.700739 5.309384 2.524442 1.401386 3.285346 3.596093 2.429534 0.000000 2.831747 1.431655 1.199541 2.484399 3.192529 3.683685 2.437607 3.367576 4.349073 0.000000 2.375931 2.411551 2.418060 2.813145 3.460648 4.109844 1.354918 3.995732 4.237677 1.441463 0.000000 4.760798 4.160186 5.002546 3.806621 2.420522 4.708161 5.190765 1.397671 2.800130 4.603254 5.089977 0.000000 4.160192 4.826804 6.187332 3.807670 2.420897 4.547953 4.776523 2.800770 1.396976 5.361127 5.280936 2.424336 0.000000 2.336181 4.200579 4.935797 3.729970 4.293438 4.671469 1.482154 5.364364 4.301985 3.846137 2.541494 6.257054 5.375445 0.000000 4.969238 5.010314 6.058399 4.307476 2.793836 5.134769 5.460745 2.422525 2.422296 5.466331 5.644821 1.398545 1.399480 6.262175 0.000000 3.309810 2.894656 5.020588 2.171147 2.693619 1.098681 4.519154 3.337371 3.406533 4.303892 4.924675 4.399325 4.452041 5.641720 4.867283 0.000000 2.406676 3.266802 5.432858 2.167726 3.055334 1.099161 3.738319 4.220951 3.326607 4.445461 4.565477 5.292119 4.611939 4.510827 5.452870 1.781210 0.000000 2.866441 2.420611 4.420946 2.164961 3.467733 1.102154 3.889100 4.245825 4.327956 3.688730 4.244895 5.542764 5.605593 4.994069 6.116703 1.772093 1.776496 0.000000 3.982796 2.409747 3.159378 2.720413 2.163091 3.633789 4.359509 1.094305 3.418573 2.958919 3.937811 2.169018 3.895046 5.736030 3.417682 3.460067 4.545982 4.122096 0.000000 2.515277 4.058124 5.793996 2.722700 2.160877 3.251582 3.413698 3.415043 1.090362 4.710648 4.361705 3.890463 2.164377 3.827101 3.413543 3.578835 2.947311 4.272332 4.314156 0.000000 3.370808 3.391898 2.734289 3.892313 4.405929 5.195517 2.144306 4.799504 5.100848 2.157305 1.088463 5.764762 6.016674 2.845587 6.309473 6.005479 5.628810 5.283171 4.699580 5.230534 0.000000 5.713840 4.790220 5.293778 4.678028 3.407404 5.552490 6.051862 2.157175 3.889439 5.128893 5.764456 1.089309 3.412040 7.170063 2.161391 5.158490 6.231864 6.294886 2.494847 4.979767 6.345423 0.000000 4.809640 5.797353 7.184233 4.680341 3.408119 5.310330 5.412901 3.889315 2.157577 6.304611 6.063643 3.410375 1.088547 5.761393 2.160333 5.238442 5.183063 6.393820 4.983593 2.493191 6.749984 4.310695 0.000000 3.049542 4.799835 5.328257 4.310556 4.527106 5.411645 2.143255 5.485474 4.354105 4.304418 2.941594 6.172659 5.194753 1.102828 6.046100 6.289657 5.274064 5.861736 5.956880 3.960892 3.009201 7.055199 5.479731 0.000000 2.390536 4.626377 5.732659 3.871410 4.445070 4.525888 2.155024 5.685247 4.218656 4.578687 3.431553 6.548313 5.327241 1.103382 6.396629 5.492550 4.110724 4.914970 6.166716 3.495805 3.896325 7.541121 5.576892 1.775798 0.000000 3.132027 4.724406 5.166298 4.489151 5.235038 5.343864 2.148027 6.243599 5.367267 4.195571 2.860843 7.205571 6.461954 1.102303 7.301473 6.376508 5.205981 5.468766 6.484896 4.895577 2.888833 8.070805 6.862246 1.774484 1.777249 0.000000 6.022538 6.068852 6.987265 5.396782 3.883169 6.189550 6.462209 3.409115 3.408741 6.464224 6.621657 2.159702 2.160324 7.179486 1.089334 5.859213 6.474454 7.179457 4.317499 4.313328 7.210376 2.489260 2.487515 6.858887 7.307154 8.224312 0.000000 0.8816317 0.5040921 0.4355222 -9.99926 -9.92046 -9.91511 -9.91194 -9.91173 -9.91156 -9.91093 -9.90980 -9.90847 -9.89545 -1.04119 -1.00080 -0.94384 -0.79728 -0.76570 -0.71151 -0.68770 -0.68329 -0.67611 -0.59977 -0.58524 -0.55457 -0.55178 -0.51461 -0.49562 -0.45936 -0.44122 -0.43095 -0.41416 -0.40635 -0.39903 -0.39801 -0.38563 -0.37946 -0.37565 -0.36653 -0.35530 -0.34937 -0.33998 -0.33529 -0.33125 -0.31473 -0.30846 -0.28633 -0.25543 -0.23685 -0.23557 -0.22663 -0.22147 -0.07768 -0.04865 -0.04310 0.03701 0.04842 0.07961 0.08751 0.08806 0.09823 0.11192 0.11957 0.12642 0.12938 0.13790 0.13843 0.14280 0.15160 0.16139 0.17418 0.17913 0.18677 0.18890 0.19942 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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 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 -18.81689 -18.78910 -18.75249 -10.03228 -10.02442 -9.99926 -9.92046 -9.91511 -9.91194 -9.91173 -9.91156 -9.91093 -9.90980 -9.90847 -9.89545 -1.04119 -1.00080 -0.94384 -0.79728 -0.76570 -0.71151 -0.68770 -0.68329 -0.67611 -0.59977 -0.58524 -0.55457 -0.55178 -0.51461 -0.49562 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85929 0.94797 0.90137 1.16907 1.14948 1.12674 0.35789 0.33333 0.28269 1.13232 0.85931 0.94318 0.90169 1.18099 1.14426 1.12881 0.36568 0.30786 0.29141 1.13245 0.85919 0.97746 0.82517 1.09497 1.10982 1.20521 0.36358 0.21529 0.39125 1.17458 0.81366 0.76675 0.48667 0.84672 0.66795 0.94498 0.02848 0.02676 0.06731 1.17433 0.81391 0.75627 0.37664 0.87355 0.93409 0.81216 -0.05073 -0.19381 0.13675 1.17418 0.81422 0.72804 0.69334 0.95059 0.94823 0.84510 0.24279 0.22772 0.11176 1.17451 0.81394 0.78846 0.25659 0.77206 0.97929 0.76284 0.08807 -0.06182 0.01157 1.17435 0.81401 0.75204 0.55711 0.90410 0.93910 0.78661 0.06440 0.19266 0.18465 1.17435 0.81401 0.75206 0.54025 0.89898 0.93367 0.80037 0.06228 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-286.3604 20.8669 -16.2012 3.4464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,6,15,12,13,8,9,11,7,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s5;s5;s2s3;s7s10;s8;s9;s7;s12s13;s6;s6;s6;s8;s9;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.444268 0.000000 4.124482 2.311249 0.000000 1.511743 1.466683 3.588367 0.000000 2.475251 2.478740 4.073352 1.534688 0.000000 2.417361 2.401528 4.712767 1.523728 2.564470 0.000000 1.393921 2.801046 3.644732 2.448742 3.092701 3.679472 0.000000 3.722589 2.834344 3.859142 2.561460 1.415457 3.489019 4.084674 0.000000 2.879536 3.776424 5.329739 2.554232 1.417320 3.293805 3.514546 2.448598 0.000000 2.883908 1.449655 1.246224 2.483420 3.109091 3.740861 2.480461 3.276979 4.291446 0.000000 2.415626 2.450430 2.427369 2.783299 3.301625 4.178115 1.374003 3.841806 4.084565 1.461055 0.000000 4.864036 4.239148 4.987015 3.859049 2.450182 4.695054 5.142178 1.413103 2.823687 4.520600 4.923218 0.000000 4.253867 4.917989 6.193152 3.854279 2.452201 4.552489 4.701588 2.826914 1.411532 5.300456 5.113494 2.445354 0.000000 2.402895 4.287581 4.969006 3.767904 4.253003 4.815497 1.499838 5.338056 4.244499 3.894292 2.563608 6.216025 5.306586 0.000000 5.081810 5.107236 6.052006 4.367990 2.834825 5.135011 5.403187 2.451385 2.449495 5.398629 5.474153 1.413296 1.414813 6.206347 0.000000 3.390763 2.658481 4.855699 2.156673 2.817291 1.101903 4.544757 3.329867 3.693482 4.086678 4.811960 4.470251 4.747769 5.787550 5.074836 0.000000 2.650556 3.370133 5.657760 2.164682 2.811332 1.102263 4.026418 3.918645 3.044202 4.598434 4.786226 4.918565 4.256560 4.911239 5.062138 1.792456 0.000000 2.645496 2.618901 4.816861 2.161720 3.507187 1.101732 3.829695 4.412537 4.258900 3.899920 4.334884 5.696821 5.578862 4.895541 6.191735 1.796451 1.800696 0.000000 4.060001 2.460246 3.177820 2.760395 2.175631 3.621994 4.343014 1.094736 3.439257 2.881354 3.825537 2.181314 3.921642 5.735775 3.444550 3.303335 4.305771 4.382580 0.000000 2.569047 4.133647 5.833279 2.748234 2.178142 3.284323 3.338705 3.439957 1.095828 4.678560 4.243561 3.919508 2.179296 3.778134 3.443501 3.932702 2.786614 4.105758 4.341777 0.000000 3.403978 3.435335 2.712663 3.861548 4.217922 5.268566 2.144924 4.603539 4.897258 2.185014 1.090462 5.529974 5.775068 2.828052 6.057252 5.884098 5.858734 5.395817 4.558154 5.066734 0.000000 5.821424 4.864732 5.267525 4.733539 3.440053 5.536354 6.014568 2.174054 3.919120 5.047206 5.606248 1.095441 3.439757 7.135212 2.179441 5.167923 5.852811 6.500984 2.507334 5.014936 6.115579 0.000000 4.900604 5.893362 7.193287 4.727809 3.443534 5.321047 5.337506 3.922645 2.175128 6.253964 5.903492 3.439396 1.095735 5.684264 2.180426 5.590760 4.843601 6.317294 5.017368 2.507580 6.508265 4.347173 0.000000 2.729090 4.813058 5.653937 4.022308 4.173095 5.036728 2.152224 5.307822 3.805526 4.539371 3.255445 5.985940 4.706176 1.105637 5.732637 5.991823 4.927147 5.299442 5.897755 3.235400 3.538025 6.956752 4.908761 0.000000 2.629773 4.680192 5.571713 4.121057 4.864710 4.876962 2.146835 6.059574 4.844277 4.484165 3.299448 7.026682 6.010408 1.105320 7.009647 5.929260 4.900749 4.755431 6.419641 4.203949 3.644079 7.980710 6.337835 1.779502 0.000000 3.349763 4.858411 5.043125 4.590067 5.009074 5.750649 2.155285 5.924408 5.074191 4.150995 2.708965 6.747376 6.014134 1.100767 6.790205 6.674242 5.942578 5.794669 6.242185 4.724977 2.526640 7.580878 6.392914 1.797097 1.795162 0.000000 6.143142 6.172000 6.975518 5.463541 3.930478 6.191676 6.408573 3.444371 3.442304 6.400370 6.451297 2.180656 2.181288 7.120199 1.095658 6.079859 6.066053 7.260836 4.350544 4.349033 6.947648 2.513544 2.513116 6.566384 7.953878 7.648694 0.000000 0.8413556 0.5046470 0.4404335 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6186 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.927844090976 -688.873877682966 0.053966408009 -689.101755478158 -0.227877795191 -689.086044650869 0.015710827289 -689.211847279636 -0.125802628768 -689.250859599444 -0.039012319808 -689.251549393734 -0.000689794290 -689.252175949890 -0.000626556156 -689.252202386759 -0.000026436869 -689.252397865409 -0.000195478651 -689.252397172580 0.000000692830 -689.252398571567 -0.000001398987 -689.252398570518 0.000000001050 -689.252398670045 -0.000000099528 -689.252398673727 -0.000000003682 -689.252398674141 -0.000000000414 -689.252398674185 -0.000000000044 -689.252398674161 0.000000000024 -689.252398674 18 6.867949680894e+02 -3.600175636203e+03 1.228440217081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11710019e-01 1.86485129e+00 6.63200896e-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 27 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002554787 0.014872609 -0.016140931 0.002074773 -0.013613597 -0.015295559 0.025710137 -0.064415134 0.035321127 -0.000567782 0.007865291 -0.003893290 0.004638967 -0.000475384 -0.001307436 -0.003774475 -0.002620703 -0.016908201 -0.000225599 0.010455356 -0.001300741 0.005286470 -0.010478373 -0.001188689 0.001720184 0.007447946 -0.004019265 -0.020774593 0.044108257 -0.022001978 0.007411202 -0.012755464 0.018531533 -0.003834754 -0.008021159 0.003386189 -0.004446887 0.008089902 0.000476318 0.008585198 0.016465420 0.007715104 -0.010421228 -0.000180590 0.004986247 -0.002490497 -0.001494031 0.000298990 -0.002506067 0.002830234 0.001842185 0.001727290 0.000383372 0.003275030 0.000345084 0.000049390 -0.000210322 0.001277656 0.002804120 -0.000927796 0.001797350 0.002974934 0.000628625 -0.001608442 -0.003469874 0.001633193 -0.002485499 0.004170650 0.000419069 -0.000810271 -0.000332670 0.002070327 -0.001308226 -0.003860450 -0.000928589 0.001261629 -0.000896955 0.001558892 -0.004026830 0.000096901 0.001979968 0.064415134 0.012166538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.268113334371 -689.268146578614 -0.000033244243 -689.268145554081 0.000001024533 -689.268379658445 -0.000234104364 -689.268379988158 -0.000000329713 -689.268379896096 0.000000092062 -689.268380150780 -0.000000254684 -689.268380184776 -0.000000033996 -689.268380185077 -0.000000000301 -689.268380185405 -0.000000000327 -689.268380185421 -0.000000000017 -689.268380185418 0.000000000003 -689.268380185 12 6.859410136992e+02 -3.580673613471e+03 1.219191505997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.819585 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85925 0.94937 0.92584 1.17769 1.13698 1.10007 0.37601 0.32713 0.27116 1.13243 0.85921 0.95055 0.91791 1.18298 1.12669 1.09879 0.38070 0.30896 0.28118 1.13255 0.85912 0.98053 0.85258 1.05812 1.10800 1.20331 0.36412 0.25008 0.39838 1.17468 0.81367 0.76095 0.53864 0.81756 0.65552 0.94492 0.05057 0.04173 0.07989 1.17438 0.81395 0.75431 0.39848 0.85938 0.92683 0.80924 -0.04070 -0.18960 0.11916 1.17420 0.81421 0.72821 0.69518 0.95002 0.94400 0.83858 0.22320 0.21705 0.11562 1.17458 0.81395 0.78758 0.28836 0.76368 0.96718 0.74993 0.10304 -0.03915 -0.01904 1.17438 0.81403 0.75229 0.56747 0.89320 0.93508 0.78556 0.06444 0.18485 0.18513 1.17438 0.81404 0.75137 0.55254 0.88790 0.92744 0.80011 0.07034 0.17475 0.22044 1.17463 0.81394 0.80282 0.23501 0.75649 0.91734 0.76986 0.13565 0.08594 0.11259 1.17424 0.81422 0.74306 0.49807 0.86843 0.87306 0.92714 0.29374 0.04089 0.21549 1.17442 0.81413 0.75565 0.53122 0.88276 0.92984 0.79116 0.05232 0.08407 0.21281 1.17442 0.81414 0.75521 0.52789 0.88548 0.92874 0.79018 0.07155 0.09556 0.18275 1.17417 0.81432 0.72593 0.72820 0.93379 0.87484 0.93768 0.21452 0.15082 0.21756 1.17443 0.81416 0.75667 0.53766 0.90138 0.90628 0.79204 0.16354 -0.02324 0.21238 0.50597 0.25225 0.50763 0.26317 0.50666 0.24355 0.51159 0.21009 0.51410 0.23310 0.50720 0.23928 0.51529 0.25134 0.51579 0.25539 0.50381 0.24852 0.50287 0.24644 0.50771 0.25092 0.51546 0.25208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.255895 -0.239410 -0.206783 0.121874 0.374582 -0.700266 0.409908 -0.356434 -0.373300 0.195733 -0.448345 -0.228367 -0.225937 -0.771827 -0.235293 0.241783 0.229202 0.249789 0.278317 0.252795 0.253516 0.233367 0.228817 0.247669 0.250685 0.241367 0.232455 0.00000 -8.24292529e-01 1.86473906e+00 1.72686774e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0951 4.7397 0.0044 5.1821 -83.5575 -89.5967 -85.0905 11.2702 -1.1900 3.6296 2.5241 -3.5152 0.9911 11.2702 -1.1900 3.6296 -20.3466 29.6254 -6.3227 -24.8610 25.0252 23.3652 6.1893 0.8623 1.5540 13.8602 -2026.9235 -1047.9450 -689.1085 16.8618 -58.4329 53.6706 28.1808 30.7045 12.4893 -517.7759 -457.8754 -303.7574 18.6852 -12.1807 9.6562 0 -689.2683802 4.114E-9 5.221E-5 1.8765953,-2.6134426,0.7368473,8.3791111,-0.8847405,2.6985415 C01 [X(C12H12O3)] -0.8242925 1.8647391 0.0017269 @ 0.000032782 0.000080670 0.000051334 -0.000090811 0.000106647 -0.000163496 -0.000023360 0.000013215 -0.000030846 0.000054517 -0.000252057 0.000011706 -0.000023172 0.000063052 0.000010690 -0.000006746 0.000030614 -0.000046361 -0.000097963 -0.000039926 -0.000091476 0.000002030 -0.000022254 0.000006770 0.000007717 -0.000013149 -0.000010009 0.000107431 0.000009256 0.000203092 -0.000027211 -0.000057026 -0.000024876 0.000007297 -0.000005647 -0.000002837 -0.000007847 -0.000008461 0.000008218 0.000058427 0.000060230 0.000005397 -0.000003047 0.000000119 -0.000002994 0.000004787 0.000004816 0.000010861 -0.000002849 0.000003876 0.000001982 0.000000667 0.000007698 0.000003338 -0.000000791 0.000002793 -0.000007354 0.000000283 0.000001919 0.000007032 0.000010895 0.000016602 0.000005128 0.000001671 -0.000007600 -0.000004363 -0.000003063 -0.000002836 0.000002952 0.000002485 -0.000015520 0.000016100 -0.000003032 0.000015096 0.000027853 -0.000000372 0.000014947 0.000012986 -0.000000724 -0.000007072 -0.000000826 192.12659999999994 AuxInfo=1/0/N:14,6,15,12,13,8,9,11,7,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s5;s5;s2s3;s7s10;s8;s9;s7;s12s13;s6;s6;s6;s8;s9;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246516 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,6,15,12,13,8,9,11,7,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s5;s5;s2s3;s7s10;s8;s9;s7;s12s13;s6;s6;s6;s8;s9;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24722.inp" -scrdir="/scratch/" chk=000246516-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 000246516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 12 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000059 0.008140 0.002442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.092138e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.2727675472 174 408 174 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,6,15,12,13,8,9,11,7,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s5;s5;s2s3;s7s10;s8;s9;s7;s12s13;s6;s6;s6;s8;s9;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.444267 0.000000 4.124481 2.311249 0.000000 1.511742 1.466684 3.588367 0.000000 2.475251 2.478740 4.073352 1.534688 0.000000 2.417361 2.401528 4.712767 1.523728 2.564470 0.000000 1.393921 2.801046 3.644732 2.448741 3.092700 3.679472 0.000000 3.722588 2.834344 3.859141 2.561459 1.415457 3.489018 4.084673 0.000000 2.879536 3.776425 5.329739 2.554232 1.417321 3.293805 3.514546 2.448598 0.000000 2.883908 1.449655 1.246224 2.483420 3.109090 3.740860 2.480460 3.276978 4.291446 0.000000 2.415625 2.450430 2.427369 2.783298 3.301625 4.178114 1.374003 3.841805 4.084565 1.461055 0.000000 4.864036 4.239148 4.987015 3.859048 2.450182 4.695054 5.142177 1.413104 2.823687 4.520600 4.923218 0.000000 4.253867 4.917988 6.193152 3.854278 2.452200 4.552488 4.701587 2.826914 1.411532 5.300456 5.113493 2.445353 0.000000 2.402894 4.287580 4.969007 3.767904 4.253002 4.815497 1.499838 5.338056 4.244499 3.894291 2.563608 6.216025 5.306586 0.000000 5.081810 5.107237 6.052006 4.367989 2.834825 5.135012 5.403187 2.451386 2.449495 5.398629 5.474153 1.413296 1.414813 6.206346 0.000000 3.390763 2.658481 4.855699 2.156673 2.817290 1.101903 4.544757 3.329866 3.693482 4.086679 4.811959 4.470250 4.747768 5.787550 5.074835 0.000000 2.650556 3.370132 5.657759 2.164681 2.811332 1.102263 4.026418 3.918645 3.044202 4.598434 4.786225 4.918565 4.256560 4.911238 5.062138 1.792456 0.000000 2.645497 2.618901 4.816861 2.161720 3.507188 1.101732 3.829696 4.412537 4.258900 3.899921 4.334884 5.696821 5.578862 4.895541 6.191735 1.796451 1.800695 0.000000 4.060001 2.460247 3.177820 2.760395 2.175631 3.621994 4.343014 1.094736 3.439258 2.881354 3.825537 2.181315 3.921642 5.735776 3.444551 3.303335 4.305771 4.382581 0.000000 2.569047 4.133647 5.833278 2.748234 2.178142 3.284323 3.338705 3.439956 1.095828 4.678559 4.243561 3.919507 2.179295 3.778134 3.443501 3.932701 2.786614 4.105758 4.341777 0.000000 3.403978 3.435335 2.712664 3.861549 4.217922 5.268566 2.144924 4.603539 4.897258 2.185014 1.090463 5.529975 5.775068 2.828052 6.057252 5.884099 5.858733 5.395818 4.558154 5.066734 0.000000 5.821424 4.864732 5.267525 4.733539 3.440054 5.536355 6.014567 2.174055 3.919121 5.047206 5.606248 1.095442 3.439757 7.135212 2.179441 5.167923 5.852812 6.500985 2.507335 5.014936 6.115580 0.000000 4.900603 5.893362 7.193287 4.727808 3.443534 5.321046 5.337506 3.922645 2.175127 6.253963 5.903491 3.439396 1.095735 5.684263 2.180427 5.590759 4.843600 6.317294 5.017368 2.507579 6.508265 4.347174 0.000000 2.729090 4.813058 5.653937 4.022307 4.173095 5.036728 2.152224 5.307822 3.805526 4.539371 3.255445 5.985940 4.706176 1.105637 5.732637 5.991823 4.927146 5.299442 5.897755 3.235400 3.538025 6.956752 4.908761 0.000000 2.629774 4.680192 5.571713 4.121058 4.864711 4.876963 2.146836 6.059574 4.844278 4.484165 3.299449 7.026683 6.010409 1.105320 7.009647 5.929260 4.900749 4.755432 6.419642 4.203950 3.644079 7.980711 6.337835 1.779502 0.000000 3.349763 4.858411 5.043125 4.590067 5.009074 5.750649 2.155286 5.924408 5.074191 4.150995 2.708965 6.747376 6.014134 1.100767 6.790204 6.674242 5.942577 5.794670 6.242185 4.724977 2.526640 7.580879 6.392913 1.797097 1.795162 0.000000 6.143142 6.172000 6.975517 5.463541 3.930478 6.191677 6.408573 3.444372 3.442305 6.400369 6.451296 2.180655 2.181288 7.120199 1.095658 6.079858 6.066053 7.260837 4.350544 4.349032 6.947648 2.513544 2.513117 6.566384 7.953878 7.648693 0.000000 C12H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,6,15,12,13,8,9,11,7,5,10,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OOO1CC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s5;s5;s2s3;s7s10;s8;s9;s7;s12s13;s6;s6;s6;s8;s9;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8413557 0.5046470 0.4404336 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= 6555 NPrTT= 33762 LenC2= 6186 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.947826824482 -688.817490754822 0.130336069660 -689.096886225882 -0.279395471060 -689.111184044086 -0.014297818204 -689.250414668276 -0.139230624191 -689.266524325685 -0.016109657408 -689.267705159697 -0.001180834013 -689.268138963645 -0.000433803948 -689.268171606505 -0.000032642860 -689.268173900318 -0.000002293813 -689.268369369086 -0.000195468768 -689.268369661753 -0.000000292666 -689.268369672938 -0.000000011185 -689.268369814639 -0.000000141701 -689.268369823858 -0.000000009220 -689.268369825330 -0.000000001472 -689.268369825471 -0.000000000141 -689.268369825526 -0.000000000054 -689.268369825507 0.000000000018 -689.268369826 19 6.859410983171e+02 -3.580673908085e+03 1.219191672395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 3.85D+02 1.13D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.53D+02 1.83D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 9.20D-01 8.64D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 5.21D-04 1.67D-03. 59 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 6.27D-08 2.04D-05. 5 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 4.45D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 9.87D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.765 2.682 150.444 -6.478 8.176 105.674 224.400 17.647 354.117 -21.629 47.433 186.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.300S 2018-01-25T14:44:19.000+01:00 -18.81959 -18.80063 -18.75685 -10.03847 -10.02904 -10.00064 -9.92945 -9.91926 -9.91901 -9.91864 -9.91824 -9.91753 -9.91626 -9.91509 -9.90289 -1.02205 -0.97986 -0.93021 -0.79191 -0.75837 -0.71164 -0.68579 -0.67925 -0.67377 -0.59418 -0.57556 -0.55267 -0.55231 -0.50510 -0.49471 -0.45866 -0.44191 -0.42272 -0.41345 -0.40833 -0.39901 -0.39274 -0.38581 -0.38031 -0.37037 -0.36693 -0.35823 -0.35246 -0.33995 -0.33549 -0.32962 -0.31785 -0.30966 -0.29029 -0.25844 -0.23774 -0.23674 -0.22535 -0.22509 -0.08683 -0.05545 -0.04808 0.02555 0.04098 0.06102 0.07975 0.08646 0.09316 0.10311 0.10641 0.12122 0.12815 0.13224 0.13434 0.14052 0.15314 0.15554 0.15939 0.16255 0.17468 0.18504 0.19193 0.19968 0.20470 0.21447 0.22052 0.23676 0.23851 0.24940 0.25297 0.25678 0.26998 0.27877 0.28500 0.29963 0.31308 0.33048 0.33881 0.34191 0.35055 0.35778 0.36198 0.36915 0.38031 0.38626 0.39245 0.40100 0.40760 0.40829 0.42213 0.42887 0.43773 0.45091 0.47124 0.47385 0.49575 0.50721 0.51171 0.53679 0.54324 0.55102 0.58184 0.60624 0.61560 0.62465 0.65031 0.65456 0.69690 0.72204 0.72796 0.76687 0.79796 0.82179 0.82891 0.84423 0.86019 0.89157 0.89981 0.90544 0.95102 0.95179 0.96476 0.98853 1.01062 1.03685 1.05438 1.06229 1.08078 1.09791 1.10371 1.12684 1.13637 1.15483 1.16475 1.20335 1.23632 1.26781 1.28644 1.32623 1.36686 1.50417 1.63620 1.73215 1.82263 22.28259 22.34436 22.47739 22.50491 22.54637 22.58752 22.60535 22.61365 22.65612 22.66606 22.68483 22.77000 41.50985 41.55098 41.57464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.255891 -0.239422 -0.206802 0.121859 0.374572 -0.700240 0.409846 -0.356477 -0.373268 0.195778 -0.448310 -0.228333 -0.225950 -0.771819 -0.235275 0.241776 0.229192 0.249786 0.278319 0.252783 0.253514 0.233355 0.228826 0.247674 0.250688 0.241366 0.232452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.255891 -0.239422 -0.206802 0.121859 0.374572 0.020514 0.409846 -0.078158 -0.120484 0.195778 -0.194796 0.005022 0.002876 -0.032091 -0.002823 0.00000 7.45998414e-01 1.89623069e+00 -6.97445085e-02 1.38765363e+02 2.68233267e+00 1.50443618e+02 -6.47813910e+00 8.17638433e+00 1.05673526e+02 -5.8810 -0.0007 0.0007 0.0007 7.1642 9.0003 40.6413 65.2690 69.5671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5853 65.2531 69.5668 124.7526 153.4788 179.1056 202.4099 216.8505 254.8428 275.1997 305.6345 326.8833 376.9074 404.5092 451.5058 459.2806 517.6830 534.9203 561.4197 577.1136 615.3657 637.6082 689.1861 708.4346 745.7142 767.9987 772.7641 800.6735 829.9146 862.9478 872.4399 933.1950 939.2582 987.7451 989.6300 1004.2708 1010.2654 1025.5262 1048.7932 1065.2759 1084.0913 1085.9602 1152.5111 1165.5066 1174.5184 1189.9013 1217.1511 1255.3490 1317.2262 1329.0758 1382.1268 1391.9209 1399.5320 1435.6219 1450.3544 1455.6646 1459.4915 1460.1124 1481.1478 1592.6816 1612.3458 1627.7739 1678.5961 2990.7563 3012.4688 3071.4834 3119.3171 3119.5667 3123.6977 3126.6547 3136.1499 3147.6875 3158.0649 3169.4464 3202.8793 3.9634 4.4430 6.0474 1.1653 3.8191 2.8643 1.3308 2.4127 2.6203 3.3206 3.7212 7.4890 6.9831 2.8912 4.5094 6.1400 5.9224 4.1099 4.5139 4.0967 6.4176 5.3281 4.1484 1.8724 5.2198 2.2076 2.9940 3.6576 1.4569 1.2496 5.0399 2.5029 1.8659 1.3731 6.1230 1.3180 1.5290 2.3693 1.5553 1.8448 1.8095 1.8454 4.1588 4.1550 1.0660 1.1510 1.7647 4.1420 1.3357 2.7166 8.6366 1.2358 1.2853 2.2070 1.0451 1.0624 1.0773 1.0619 2.1576 6.2625 6.0358 7.5462 10.3975 1.0376 1.0351 1.0970 1.1003 1.0995 1.1013 1.0850 1.0882 1.0930 1.0960 1.1007 1.0933 0.0038 0.0111 0.0172 0.0107 0.0530 0.0541 0.0321 0.0668 0.1003 0.1482 0.2048 0.4715 0.5845 0.2787 0.5416 0.7631 0.9351 0.6929 0.8383 0.8039 1.4318 1.2762 1.1609 0.5537 1.7102 0.7672 1.0534 1.3815 0.5912 0.5482 2.2602 1.2842 0.9698 0.7893 3.5331 0.7832 0.9195 1.4681 1.0080 1.2334 1.2530 1.2822 3.2547 3.3255 0.8664 0.9601 1.5403 3.8458 1.3655 2.8274 9.7205 1.4107 1.4833 2.6799 1.2953 1.3264 1.3520 1.3338 2.7888 9.3596 9.2449 11.7806 17.2613 5.4681 5.5346 6.0974 6.3078 6.3040 6.3311 6.2494 6.3061 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