Gaussian 09 GINC-KIMIK2030 CBGUSER 000235611 EM64L-G09RevD.01 17-Dec-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 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s4;s5;s2;s3;s6;s7;s6;s7;s8s12;s9s13;s10;s11;s14s18;s15s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10519.inp" -scrdir="/scratch/" chk=000235611.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 000235611 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 4 5 4 6 10 5 7 11 8 9 12 14 13 15 16 22 17 23 18 24 19 25 16 26 17 27 20 28 21 29 30 31 20 32 21 33 34 35 1.396 1.396 1.4372 1.4195 1.4273 1.4372 1.4195 1.4273 1.3745 1.3745 1.4325 1.4308 1.4325 1.4308 1.4232 1.0874 1.4232 1.0874 1.3731 1.0921 1.3731 1.0921 1.3727 1.0882 1.3727 1.0882 1.3735 1.0886 1.3735 1.0886 1.0903 1.0903 1.425 1.0883 1.425 1.0883 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 6 5 5 7 1 1 2 1 1 3 2 2 12 3 3 13 4 4 16 5 5 17 2 2 18 3 3 19 6 6 16 7 7 17 6 6 20 7 7 21 8 8 12 9 9 13 10 10 20 11 11 21 14 14 18 15 15 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 10 10 7 11 11 2 8 8 3 9 9 12 14 14 13 15 15 16 22 22 17 23 23 18 24 24 19 25 25 16 26 26 17 27 27 20 28 28 21 29 29 12 30 30 13 31 31 20 32 32 21 33 33 18 34 34 19 35 35 119.9237 117.3109 122.7641 119.925 117.311 122.7639 119.9251 113.0042 123.9286 122.9001 113.0025 123.9307 122.8997 119.5897 118.6036 121.8065 119.5896 118.6037 121.8064 118.4969 121.7845 119.7138 118.4971 121.7851 119.7131 120.1469 118.1642 121.6889 120.1469 118.1647 121.6884 120.6839 118.4888 120.8272 120.6839 118.4884 120.8277 120.441 118.6316 120.9274 120.441 118.632 120.927 121.0174 118.1682 120.8139 121.0176 118.1679 120.8141 120.2094 120.908 118.8826 120.2093 120.9076 118.883 120.6738 120.7049 118.6213 120.6738 120.7045 118.6218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 4 4 6 6 10 10 4 4 10 10 4 4 6 6 7 7 11 11 5 5 11 11 5 5 7 7 1 1 2 2 1 1 3 3 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 4 4 22 22 5 5 23 23 2 2 24 24 3 3 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 10 10 32 32 11 11 33 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 4 4 5 5 4 4 4 4 6 6 6 6 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 2 8 3 9 1 8 1 8 12 14 12 14 18 24 18 24 1 9 1 9 13 15 13 15 19 25 19 25 16 22 16 22 17 23 17 23 16 26 16 26 20 28 20 28 17 27 17 27 21 29 21 29 12 30 12 30 13 31 13 31 20 32 20 32 21 33 21 33 8 30 8 30 9 31 9 31 18 34 18 34 19 35 19 35 14 34 14 34 15 35 15 35 -149.5138 35.0741 -149.5358 35.0505 -175.2854 0.1807 4.7305 -179.8033 -0.3616 179.8225 179.6229 -0.193 -179.8912 0.1673 0.1251 -179.8163 -175.2881 0.1798 4.7274 -179.8047 -0.3614 179.8224 179.6236 -0.1927 -179.8905 0.1683 0.1254 -179.8158 175.0646 -4.1428 0.0954 -179.112 175.067 -4.1401 0.0962 -179.1109 0.2776 -179.7988 -179.9126 0.0111 0.0949 -179.8567 -179.7168 0.3316 0.2782 -179.7983 -179.9116 0.0119 0.0943 -179.8574 -179.7177 0.3306 -0.1927 -179.9511 179.0316 -0.7269 -0.1926 -179.9512 179.0314 -0.7272 0.0438 -179.9396 179.9831 -0.0002 0.0431 -179.9401 179.9822 -0.001 0.0073 179.7594 -179.9145 -0.1624 0.0066 179.7588 -179.9151 -0.1629 0.0727 -179.9665 -179.9768 -0.016 0.073 -179.9662 -179.9765 -0.0157 -0.1444 179.894 179.8393 -0.1223 -0.1441 179.8944 179.8395 -0.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10453 LenP2D= 34045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.54D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01413 0.01689 0.01700 0.01719 0.01722 0.01734 0.01740 0.01746 0.01902 0.01902 0.01926 0.01942 0.01954 0.01978 0.01978 0.01995 0.02031 0.02079 0.02079 0.02099 0.02100 0.02101 0.02103 0.02139 0.02160 0.02165 0.02181 0.02251 0.02263 0.02274 0.02317 0.02805 0.13127 0.15706 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16034 0.16043 0.21909 0.22000 0.22052 0.22079 0.22249 0.22559 0.23470 0.23518 0.24465 0.24492 0.24914 0.24922 0.24925 0.26972 0.31273 0.33874 0.34572 0.34667 0.34775 0.34806 0.34843 0.34884 0.34976 0.34991 0.35005 0.35012 0.35024 0.35073 0.35112 0.35566 0.37099 0.38361 0.38414 0.39103 0.39264 0.39792 0.40023 0.40986 0.41258 0.41373 0.41551 0.42126 0.43974 0.46287 0.47436 0.48251 0.48334 0.48497 0.49432 0.49684 0.49715 0.49740 0.54598 RFO step: Lambda=-3.62749714D-08. 1 2 0.00054159 0.00000010 0.00000006 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.67700 2.67700 2.71751 2.73811 2.70752 2.71751 2.73810 2.70752 2.64027 2.64027 2.71063 2.71104 2.71063 2.71104 2.69960 2.06713 2.69960 2.06713 2.64017 2.06672 2.64017 2.06672 2.63880 2.07081 2.63880 2.07081 2.63904 2.07212 2.63904 2.07211 2.06978 2.06978 2.70504 2.07010 2.70504 2.07009 2.07042 2.07042 2.13204 2.06002 2.13626 2.08691 2.06003 2.13625 2.08691 2.00983 2.14603 2.12448 2.00982 2.14604 2.12448 2.08654 2.06883 2.12781 2.08654 2.06883 2.12782 2.08449 2.10099 2.09763 2.08448 2.10099 2.09764 2.10059 2.07044 2.11215 2.10059 2.07044 2.11215 2.10075 2.07876 2.10368 2.10075 2.07876 2.10367 2.11039 2.07135 2.10145 2.11038 2.07135 2.10145 2.11006 2.07376 2.09933 2.11006 2.07376 2.09932 2.10117 2.09468 2.08733 2.10117 2.09469 2.08733 2.09847 2.09710 2.08761 2.09847 2.09710 2.08761 -2.59821 0.62329 -2.59805 0.62341 -3.06484 -0.00208 0.07487 3.13764 -0.00567 3.13639 3.13775 -0.00337 -3.13759 0.00413 0.00209 -3.13937 -3.06488 -0.00207 0.07487 3.13768 -0.00564 3.13643 3.13774 -0.00337 -3.13763 0.00410 0.00208 -3.13937 3.06509 -0.06339 0.00854 -3.11994 3.06510 -0.06340 0.00851 -3.11999 0.00693 -3.13918 -3.13514 0.00193 0.00125 -3.13972 -3.13987 0.00235 0.00690 -3.13920 -3.13518 0.00190 0.00126 -3.13972 -3.13984 0.00236 -0.00731 -3.13915 3.12120 -0.01064 -0.00728 -3.13914 3.12124 -0.01061 0.00136 -3.13975 -3.14037 0.00171 0.00136 -3.13975 -3.14037 0.00171 -0.00044 3.13126 -3.13744 -0.00575 -0.00043 3.13128 -3.13745 -0.00574 0.00218 -3.14089 -3.14005 0.00006 0.00217 -3.14091 -3.14005 0.00006 -0.00353 3.13953 3.13758 -0.00254 -0.00353 3.13954 3.13758 -0.00253 0.00008 0.00008 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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0.00001 0.00010 -0.00012 0.00001 0.00010 -0.00012 0.00001 0.00009 -0.00010 0.00001 0.00009 -0.00010 0.00029 0.00018 0.00037 0.00026 -0.00012 -0.00001 -0.00005 0.00006 0.00010 0.00002 0.00003 -0.00005 -0.00002 -0.00008 0.00005 -0.00002 -0.00011 -0.00001 -0.00004 0.00006 0.00010 0.00002 0.00003 -0.00005 -0.00002 -0.00009 0.00005 -0.00002 0.00010 0.00004 -0.00002 -0.00008 0.00010 0.00003 -0.00001 -0.00008 -0.00016 -0.00008 -0.00008 0.00000 0.00001 0.00006 -0.00006 -0.00001 -0.00016 -0.00007 -0.00008 0.00000 0.00001 0.00006 -0.00006 -0.00001 -0.00005 0.00002 0.00002 0.00008 -0.00005 0.00002 0.00002 0.00008 -0.00001 0.00001 0.00005 0.00007 -0.00001 0.00001 0.00005 0.00007 0.00014 0.00007 0.00005 -0.00002 0.00014 0.00007 0.00005 -0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00000 -0.00003 -0.00005 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 2.67720 2.67721 2.71746 2.73805 2.70756 2.71746 2.73805 2.70756 2.64028 2.64028 2.71064 2.71105 2.71064 2.71105 2.69962 2.06715 2.69962 2.06715 2.64017 2.06672 2.64017 2.06671 2.63883 2.07082 2.63883 2.07082 2.63903 2.07213 2.63904 2.07213 2.06978 2.06978 2.70509 2.07011 2.70509 2.07011 2.07043 2.07043 2.13185 2.06002 2.13621 2.08696 2.06002 2.13620 2.08696 2.00986 2.14599 2.12448 2.00986 2.14600 2.12448 2.08657 2.06884 2.12778 2.08656 2.06884 2.12778 2.08450 2.10103 2.09758 2.08449 2.10103 2.09759 2.10053 2.07038 2.11227 2.10053 2.07038 2.11227 2.10073 2.07870 2.10374 2.10074 2.07870 2.10374 2.11036 2.07131 2.10152 2.11036 2.07131 2.10152 2.11002 2.07370 2.09942 2.11003 2.07370 2.09942 2.10118 2.09479 2.08722 2.10118 2.09479 2.08721 2.09849 2.09719 2.08751 2.09849 2.09719 2.08751 -2.59793 0.62346 -2.59768 0.62367 -3.06496 -0.00208 0.07482 3.13770 -0.00557 3.13641 3.13778 -0.00342 -3.13761 0.00404 0.00214 -3.13939 -3.06499 -0.00208 0.07482 3.13774 -0.00555 3.13645 3.13777 -0.00342 -3.13766 0.00401 0.00213 -3.13939 3.06519 -0.06336 0.00853 -3.12002 3.06520 -0.06336 0.00850 -3.12007 0.00677 -3.13926 -3.13522 0.00193 0.00126 -3.13965 -3.13993 0.00234 0.00674 -3.13927 -3.13526 0.00190 0.00127 -3.13965 -3.13991 0.00235 -0.00736 -3.13913 3.12122 -0.01056 -0.00733 -3.13912 3.12126 -0.01053 0.00134 -3.13974 -3.14032 0.00178 0.00135 -3.13974 -3.14032 0.00178 -0.00030 3.13133 -3.13739 -0.00576 -0.00030 3.13135 -3.13740 -0.00576 0.00220 -3.14089 -3.14008 0.00001 0.00218 -3.14091 -3.14008 0.00001 -0.00355 3.13953 3.13754 -0.00256 -0.00354 3.13954 3.13754 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.001460 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.551846e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 4 5 4 6 10 5 7 11 8 9 12 14 13 15 16 22 17 23 18 24 19 25 16 26 17 27 20 28 21 29 30 31 20 32 21 33 34 35 1.4166 1.4166 1.438 1.4489 1.4328 1.438 1.4489 1.4328 1.3972 1.3972 1.4344 1.4346 1.4344 1.4346 1.4286 1.0939 1.4286 1.0939 1.3971 1.0937 1.3971 1.0937 1.3964 1.0958 1.3964 1.0958 1.3965 1.0965 1.3965 1.0965 1.0953 1.0953 1.4314 1.0954 1.4314 1.0954 1.0956 1.0956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 6 5 5 7 1 1 2 1 1 3 2 2 12 3 3 13 4 4 16 5 5 17 2 2 18 3 3 19 6 6 16 7 7 17 6 6 20 7 7 21 8 8 12 9 9 13 10 10 20 11 11 21 14 14 18 15 15 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 10 10 7 11 11 2 8 8 3 9 9 12 14 14 13 15 15 16 22 22 17 23 23 18 24 24 19 25 25 16 26 26 17 27 27 20 28 28 21 29 29 12 30 30 13 31 31 20 32 32 21 33 33 18 34 34 19 35 35 122.1567 118.0304 122.3986 119.571 118.0307 122.3981 119.5711 115.1548 122.9583 121.7235 115.1544 122.9588 121.7236 119.55 118.5355 121.9145 119.5497 118.5355 121.9148 119.4323 120.3781 120.1853 119.432 120.378 120.1857 120.3552 118.6276 121.0172 120.3552 118.6274 121.0174 120.3639 119.1039 120.5317 120.3639 119.104 120.5317 120.9162 118.6795 120.4043 120.9161 118.6796 120.4044 120.8973 118.8178 120.2825 120.8976 118.8176 120.2824 120.388 120.0166 119.5954 120.388 120.0167 119.5953 120.2337 120.155 119.6113 120.2337 120.1549 119.6113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 4 4 6 6 10 10 4 4 10 10 4 4 6 6 7 7 11 11 5 5 11 11 5 5 7 7 1 1 2 2 1 1 3 3 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 4 4 22 22 5 5 23 23 2 2 24 24 3 3 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 10 10 32 32 11 11 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 4 4 5 5 4 4 4 4 6 6 6 6 10 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 2 8 3 9 1 8 1 8 12 14 12 14 18 24 18 24 1 9 1 9 13 15 13 15 19 25 19 25 16 22 16 22 17 23 17 23 16 26 16 26 20 28 20 28 17 27 17 27 21 29 21 29 12 30 12 30 13 31 13 31 20 32 20 32 21 33 21 33 8 30 8 30 9 31 9 31 18 34 18 34 19 35 19 35 14 34 14 34 15 35 15 -148.8666 35.7118 -148.8572 35.7188 -175.6027 -0.1189 4.2895 179.7733 -0.3247 179.702 179.7799 -0.1934 -179.7706 0.2366 0.12 -179.8728 -175.6046 -0.1185 4.2896 179.7757 -0.3234 179.704 179.7793 -0.1933 -179.7732 0.2346 0.1195 -179.8727 175.6167 -3.6322 0.4895 -178.7594 175.6173 -3.6324 0.4876 -178.762 0.3972 -179.8618 -179.6305 0.1106 0.0716 -179.8925 -179.901 0.1349 0.3955 -179.8628 -179.6328 0.1088 0.0722 -179.8926 -179.8998 0.1355 -0.4188 -179.8601 178.8316 -0.6097 -0.4172 -179.8593 178.834 -0.6082 0.0777 -179.8946 -179.9297 0.0981 0.078 -179.8942 -179.93 0.0978 -0.025 179.4081 -179.7623 -0.3292 -0.0248 179.4091 -179.7627 -0.3288 0.1249 -179.96 -179.9116 0.0035 0.1242 -179.9608 -179.9117 0.0034 -0.2024 179.8821 179.77 -0.1455 -0.2021 179.8824 179.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s4;s5;s2;s3;s6;s7;s6;s7;s8s12;s9s13;s10;s11;s14s18;s15s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362761 0.000000 2.362734 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AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s4;s5;s2;s3;s6;s7;s6;s7;s8s12;s9s13;s10;s11;s14s18;s15s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409686 0.000000 2.409681 4.819354 0.000000 1.416607 1.438044 3.680141 0.000000 1.416607 3.680181 1.438045 2.479862 0.000000 3.735605 1.448944 6.116344 2.475033 4.913559 0.000000 3.735605 6.116375 1.448943 4.913531 2.475036 7.373006 0.000000 2.472325 2.476493 4.202714 1.397172 3.019660 2.855061 5.237226 0.000000 2.472331 4.202822 2.476493 3.019704 1.397171 5.237342 2.855068 3.197575 0.000000 2.810357 1.432756 5.038253 2.515685 4.104626 2.490227 6.361739 3.794342 4.784528 0.000000 2.810338 5.038180 1.432755 4.104540 2.515680 6.361617 2.490226 4.784376 3.794337 5.055206 0.000000 4.245229 2.491381 6.434976 2.832251 5.195113 1.434401 7.579474 2.457521 5.323358 3.797241 6.816870 0.000000 4.245230 6.435054 2.491376 5.195116 2.832251 7.579540 1.434402 5.323281 2.457526 6.817031 3.797238 7.649966 0.000000 4.887069 2.478619 7.296432 3.780977 6.137793 1.434619 8.589753 4.289415 6.489215 2.841371 7.426463 2.508263 8.833159 0.000000 4.887066 7.296438 2.478619 6.137742 3.780981 8.589711 1.434620 6.489059 4.289424 7.426576 2.841372 8.833039 2.508268 9.773176 0.000000 3.761104 2.855412 5.629966 2.440181 4.426935 2.456093 6.649625 1.428565 4.459518 4.287993 6.148961 1.396392 6.650760 3.777740 7.903207 0.000000 3.761107 5.630077 2.855406 4.426968 2.440178 6.649745 2.456095 4.459493 1.428566 6.149136 4.287987 6.650827 1.396393 7.903383 3.777746 5.682694 0.000000 4.206756 2.455179 6.404703 3.784104 5.492830 2.854381 7.722414 4.931619 6.106591 1.397116 6.334226 4.288598 8.167669 2.452028 8.754494 5.124620 7.463854 0.000000 4.206739 6.404622 2.455178 5.492732 3.784099 7.722267 2.854381 6.106404 4.931618 6.334237 1.397116 8.167465 4.288599 8.754358 2.452029 7.463629 5.124617 7.551451 0.000000 5.075235 2.845275 7.420370 4.282723 6.377633 2.463147 8.742481 5.132958 6.854949 2.454440 7.418633 3.782336 9.089886 1.396518 9.848094 4.919207 8.255300 1.431445 8.684550 0.000000 5.075223 7.420328 2.845274 6.377551 4.282722 8.742374 2.463147 6.854760 5.132962 7.418699 2.454440 9.089703 3.782340 9.848016 1.396518 8.255076 4.919209 8.684623 1.431445 9.826448 0.000000 2.732851 3.466993 3.804874 2.166663 2.784075 3.948786 4.639048 1.093878 2.838934 4.679823 4.527285 3.444075 4.651113 5.383125 5.862969 2.192894 3.875780 5.905942 5.749871 6.201373 6.330287 0.000000 2.732859 3.805022 3.466992 2.784152 2.166661 4.639228 3.948795 2.838993 1.093878 4.527454 4.679816 4.651264 3.444083 5.863188 5.383135 3.875878 2.192901 5.750085 5.905939 6.330525 6.201377 2.708483 0.000000 2.447034 2.179538 4.344642 2.739086 3.612559 3.473860 5.642669 4.131183 4.438027 1.093663 4.288693 4.667730 6.204846 3.934982 6.618442 4.917435 5.701064 2.173189 5.503777 3.453396 6.564556 4.833525 4.400215 0.000000 2.447004 4.344520 2.179535 3.612454 2.739073 5.642503 3.473857 4.437884 4.131170 4.288617 1.093662 6.204665 4.667723 6.618267 3.934982 5.700893 4.917422 5.503677 2.173190 6.564407 3.453396 4.400082 4.833508 3.585983 0.000000 5.340668 3.480281 7.516320 3.928075 6.273555 2.188016 8.639466 3.453374 6.330961 4.674690 7.888867 1.095823 8.661953 2.738221 9.896452 2.169209 7.620552 4.926537 9.227509 4.128873 10.156628 4.352016 5.595780 5.623007 7.255795 0.000000 5.340669 7.516404 3.480277 6.273558 3.928074 8.639539 2.188017 6.330879 3.453377 7.889041 4.674690 8.661953 1.095823 9.896588 2.738229 7.620478 2.169209 9.227736 4.926542 10.156834 4.128881 5.595622 4.352023 7.255988 5.623003 9.650858 0.000000 5.861479 3.468911 8.263476 4.655597 7.071664 2.184113 9.535861 4.923526 7.336418 3.937884 8.418741 2.731134 9.720677 1.096516 10.741621 4.120771 8.733196 3.450212 9.748339 2.168546 10.838157 6.000136 6.635588 5.031484 7.609969 2.502487 10.770715 0.000000 5.861478 8.263501 3.468910 7.071622 4.655602 9.535840 2.184115 7.336265 4.923538 8.418878 3.937885 9.720568 2.731143 10.741651 1.096516 8.733024 4.120781 9.748511 3.450213 10.838273 2.168547 6.635364 6.000151 7.610164 5.031484 10.770592 2.502501 11.698137 0.000000 4.644807 3.950550 6.251296 3.423882 5.109716 3.452033 7.135767 2.179190 4.994316 5.383200 6.833350 2.166110 7.029972 4.670425 8.368554 1.095281 6.056533 6.196565 8.087186 5.899054 8.785580 2.506579 4.413307 5.993600 6.471299 2.505404 7.921402 4.831139 9.128460 0.000000 4.644811 6.251435 3.950544 5.109767 3.423878 7.135933 3.452035 4.994319 2.179190 6.833549 5.383194 7.030087 2.166111 8.368786 4.670431 6.056572 1.095281 8.087450 6.196563 8.785859 5.899057 4.413236 2.506585 6.471476 5.993586 7.921530 2.505403 9.128698 4.831151 6.319304 0.000000 4.854463 3.449363 6.849021 4.675683 6.078617 3.949757 8.136151 5.909690 6.747943 2.164064 6.670665 5.384021 8.648503 3.438126 9.072673 6.195746 8.038185 1.095447 7.782654 2.190409 8.922811 6.834306 6.474809 2.508700 5.846331 6.003935 9.682026 4.347975 10.060240 7.274789 8.686508 0.000000 4.854443 6.848908 3.449362 6.078504 4.675679 8.135959 3.949757 6.747743 5.909688 6.670637 2.164065 8.648258 5.384021 9.072478 3.438127 8.037934 6.195743 7.782600 1.095447 8.922674 2.190408 6.474594 6.834301 5.846402 2.508704 9.681752 6.003940 10.060004 4.347975 8.686220 7.274787 7.934784 0.000000 6.141886 3.940827 8.459792 5.378339 7.442955 3.456589 9.782361 6.203538 7.910639 3.440297 8.407263 4.670440 10.136802 2.165146 10.864592 5.896187 9.299044 2.190724 9.636809 1.095620 10.804098 7.279418 7.365390 4.352498 7.526720 4.833558 11.197364 2.501838 11.857847 6.826699 9.806486 2.513817 9.817990 0.000000 6.141874 8.459741 3.940826 7.442865 5.378339 9.782236 3.456589 7.910433 6.203543 8.407328 3.440297 10.136592 4.670445 10.864496 2.165147 9.298793 5.896191 9.636882 2.190724 10.804088 1.095620 7.365135 7.279423 7.526875 4.352499 11.197126 4.833569 11.857706 2.501839 9.806173 6.826704 9.818135 2.513815 11.759518 0.000000 0.6940661 0.1682251 0.1504944 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10401 LenP2D= 33733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -844.339590210340 -844.417824681759 -0.078234471419 -844.518166741645 -0.100342059885 -844.212505015456 0.305661726189 -844.600950629326 -0.388445613870 -844.623242397150 -0.022291767824 -844.625340784491 -0.002098387341 -844.625400710604 -0.000059926113 -844.625403400076 -0.000002689472 -844.625538181781 -0.000134781706 -844.625538476065 -0.000000294284 -844.625538415164 0.000000060901 -844.625538858351 -0.000000443187 -844.625538870702 -0.000000012351 -844.625538871331 -0.000000000630 -844.625538871447 -0.000000000116 -844.625538871423 0.000000000025 -844.625538871 17 8.411480739879e+02 -4.895985343284e+03 1.743985309574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00154134e-04 1.40464948e-04 2.89238023e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000005475 0.000000143 -0.002227980 0.009786484 0.000034664 0.001978763 -0.009787425 -0.000032874 0.001979333 -0.008214525 -0.007503092 -0.018574593 0.008226955 0.007481381 -0.018586285 -0.012941330 0.004631112 0.006222602 0.012936777 -0.004625902 0.006234955 -0.001196591 0.006981753 0.010854988 0.001190322 -0.006970917 0.010870297 0.019060183 0.001144561 0.005076546 -0.019061392 -0.001132701 0.005070533 -0.015319190 -0.002873118 -0.007556954 0.015328320 0.002862648 -0.007560554 0.000560927 0.007713498 0.013291443 -0.000561962 -0.007693961 0.013297182 0.012107405 0.004449020 0.010719379 -0.012114648 -0.004435065 0.010723705 -0.012197979 -0.003614656 -0.008319185 0.012197207 0.003603231 -0.008321377 -0.005034968 -0.007584074 -0.014266750 0.005042668 0.007563412 -0.014273301 0.003814841 0.000461051 0.000668665 -0.003815700 -0.000457833 0.000668326 0.000453735 -0.000544827 -0.000932915 -0.000453254 0.000542735 -0.000933018 -0.004399071 0.001853349 0.002365460 0.004397987 -0.001851442 0.002369056 -0.004641731 0.001560859 0.001994302 0.004640905 -0.001559310 0.001997775 -0.000801377 0.001936773 0.002904369 0.000800504 -0.001933072 0.002907616 0.000850862 -0.002515788 -0.004048323 -0.000848928 0.002510406 -0.004051511 -0.004121744 -0.000319832 -0.001271494 0.004121208 0.000317870 -0.001271056 0.019061392 0.007329617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.632927301795 -844.632960150979 -0.000032849184 -844.632959592177 0.000000558802 -844.632960319398 -0.000000727221 -844.632960337975 -0.000000018576 -844.632960350190 -0.000000012215 -844.632960350461 -0.000000000271 -844.632960350509 -0.000000000048 -844.632960350503 0.000000000007 -844.632960351 9 8.402494569633e+02 -4.859630337010e+03 1.726344889890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807460 -9.972185 -9.972181 -9.920993 -9.920992 -9.920701 -9.920700 -9.912667 -9.912664 -9.910298 -9.910294 -9.909218 -9.909217 -9.908247 -9.908246 -9.907906 -9.907903 -9.906233 -9.906231 -9.906056 -9.906053 -0.988517 -0.802520 -0.792755 -0.750619 -0.747075 -0.715341 -0.692232 -0.677900 -0.675983 -0.658142 -0.646304 -0.586418 -0.565768 -0.563660 -0.559809 -0.551796 -0.518702 -0.488785 -0.471762 -0.464217 -0.453731 -0.449433 -0.441827 -0.424584 -0.407021 -0.403792 -0.385118 -0.383850 -0.381582 -0.379950 -0.364054 -0.363621 -0.358694 -0.358529 -0.344255 -0.336070 -0.323651 -0.322751 -0.305172 -0.302004 -0.298701 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199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13223 0.85945 0.93379 0.91341 1.00109 1.26983 1.18705 0.19089 0.45191 0.38886 1.17431 0.81377 0.75009 0.49310 0.90334 0.82701 0.89072 -0.15243 0.13278 0.01162 1.17431 0.81377 0.75009 0.49309 0.90334 0.82686 0.89087 -0.15241 0.13317 0.01122 1.17443 0.81383 0.77154 0.33626 0.79562 0.84483 0.89284 -0.11152 0.15508 0.09436 1.17443 0.81383 0.77154 0.33626 0.79566 0.84475 0.89288 -0.11153 0.15531 0.09415 1.17436 0.81382 0.75660 0.44270 0.91288 0.80786 0.88365 -0.26599 0.10150 -0.05211 1.17436 0.81382 0.75660 0.44270 0.91289 0.80768 0.88383 -0.26596 0.10196 -0.05260 1.17431 0.81411 0.74745 0.53436 0.93995 0.81315 0.88462 0.15918 0.19170 0.13831 1.17431 0.81411 0.74745 0.53436 0.93996 0.81302 0.88473 0.15919 0.19195 0.13804 1.17437 0.81401 0.75291 0.55005 0.95087 0.79340 0.86923 0.14473 0.20204 0.12374 1.17437 0.81401 0.75291 0.55004 0.95087 0.79321 0.86942 0.14470 0.20221 0.12360 1.17436 0.81404 0.75023 0.55832 0.93662 0.80920 0.87367 0.19393 0.21176 0.13690 1.17436 0.81404 0.75023 0.55832 0.93662 0.80903 0.87383 0.19392 0.21195 0.13671 1.17438 0.81401 0.75249 0.55243 0.92238 0.80508 0.88540 0.13443 0.22405 0.15670 1.17438 0.81401 0.75249 0.55243 0.92238 0.80487 0.88560 0.13440 0.22418 0.15660 1.17441 0.81414 0.75369 0.53063 0.90921 0.80411 0.89291 -0.04629 0.21668 0.17249 1.17441 0.81414 0.75369 0.53063 0.90922 0.80389 0.89312 -0.04630 0.21682 0.17236 1.17441 0.81414 0.75415 0.53117 0.91040 0.80229 0.89204 -0.04372 0.22306 0.18060 1.17441 0.81414 0.75415 0.53117 0.91041 0.80207 0.89225 -0.04373 0.22317 0.18049 1.17442 0.81415 0.75509 0.52859 0.92796 0.79549 0.88022 0.10461 0.17879 0.07931 1.17442 0.81415 0.75509 0.52859 0.92797 0.79529 0.88041 0.10463 0.17908 0.07899 0.51260 0.21686 0.51260 0.21686 0.51285 0.21713 0.51285 0.21713 0.51541 0.24539 0.51541 0.24539 0.51577 0.24632 0.51577 0.24632 0.51570 0.25613 0.51570 0.25613 0.51594 0.25468 0.51594 0.25468 0.51601 0.25613 0.51601 0.25613 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.328511 0.155691 0.155685 0.232739 0.232733 0.424726 0.424720 -0.397127 -0.397126 -0.375353 -0.375346 -0.459018 -0.459015 -0.421355 -0.421353 -0.221972 -0.221967 -0.238539 -0.238540 -0.238612 -0.238611 0.270540 0.270540 0.270016 0.270017 0.239198 0.239197 0.237907 0.237906 0.228170 0.228170 0.229383 0.229383 0.227862 0.227862 0.00000 9.67577970e-07 2.66659512e-04 3.03915700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0007 0.7725 0.7725 -101.7083 -123.6176 -110.0315 -1.7228 0.0028 0.0088 10.0775 -11.8318 1.7543 -1.7228 0.0028 0.0088 0.0901 -0.0305 -20.0954 -0.0212 -0.0029 -18.1610 0.0785 -0.0367 1.8470 -38.4424 -6712.6255 -732.6960 -1543.1150 145.2263 -0.4048 248.9014 -0.1244 -0.5734 -0.3280 -1458.8617 -1434.7618 -329.4316 0.0267 -0.2152 93.7958 0 -844.6329604 3.759E-9 1.702E-5 7.4923951,-8.7966629,1.3042678,-1.2808231,0.0021176,0.0065143 C01 [X(C20H14O1)] 0.000001 0.0002667 0.3039157 @ -0.000001087 -0.000001957 -0.000086035 -0.000013554 0.000024310 0.000028583 0.000013205 -0.000024072 0.000029089 -0.000072376 0.000014045 0.000016438 0.000073981 -0.000011767 0.000015990 0.000025323 -0.000011644 -0.000002534 -0.000025151 0.000011551 -0.000002542 0.000001790 -0.000000032 -0.000002823 -0.000001807 -0.000000496 -0.000003087 0.000017478 -0.000017724 -0.000022604 -0.000017396 0.000017742 -0.000022746 -0.000008398 0.000005877 -0.000007590 0.000008395 -0.000005733 -0.000007838 -0.000000840 -0.000001140 -0.000000855 0.000000882 0.000001116 -0.000000905 -0.000000240 0.000004323 0.000018548 0.000000020 -0.000004383 0.000018776 0.000016060 0.000004413 0.000002336 -0.000016194 -0.000004474 0.000002304 -0.000014252 0.000011248 0.000008968 0.000014284 -0.000011278 0.000008939 0.000002301 0.000005591 0.000007914 -0.000002409 -0.000005487 0.000007803 0.000002641 0.000007358 0.000007996 -0.000002695 -0.000007391 0.000007948 -0.000008315 0.000001907 -0.000003578 0.000008358 -0.000001865 -0.000003592 -0.000001501 0.000009003 0.000007614 0.000001498 -0.000008992 0.000007547 0.000012308 0.000000911 0.000000490 -0.000012229 -0.000000850 0.000000480 -0.000014467 -0.000001752 -0.000005210 0.000014428 0.000001695 -0.000005281 0.000001899 -0.000003822 -0.000010221 -0.000001939 0.000003770 -0.000010320 256.21339999999987 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s4;s5;s2;s3;s6;s7;s6;s7;s8s12;s9s13;s10;s11;s14s18;s15s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000235611 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C20H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s4;s5;s2;s3;s6;s7;s6;s7;s8s12;s9s13;s10;s11;s14s18;s15s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11107.inp" -scrdir="/scratch/" chk=000235611-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 000235611 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000022 0.034214 0.016096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.164286e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.4030315360 238 560 238 71 71 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s4;s5;s2;s3;s6;s7;s6;s7;s8s12;s9s13;s10;s11;s14s18;s15s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409686 0.000000 2.409681 4.819355 0.000000 1.416606 1.438045 3.680141 0.000000 1.416608 3.680182 1.438044 2.479862 0.000000 3.735605 1.448943 6.116344 2.475033 4.913559 0.000000 3.735605 6.116376 1.448943 4.913531 2.475036 7.373006 0.000000 2.472325 2.476493 4.202715 1.397172 3.019661 2.855060 5.237227 0.000000 2.472332 4.202823 2.476493 3.019703 1.397172 5.237342 2.855069 3.197575 0.000000 2.810357 1.432755 5.038252 2.515685 4.104626 2.490226 6.361739 3.794341 4.784528 0.000000 2.810338 5.038180 1.432755 4.104539 2.515679 6.361617 2.490226 4.784377 3.794338 5.055205 0.000000 4.245228 2.491380 6.434976 2.832252 5.195113 1.434402 7.579474 2.457520 5.323357 3.797241 6.816870 0.000000 4.245230 6.435054 2.491376 5.195115 2.832251 7.579540 1.434402 5.323281 2.457526 6.817031 3.797238 7.649966 0.000000 4.887069 2.478619 7.296432 3.780978 6.137793 1.434619 8.589753 4.289415 6.489215 2.841371 7.426463 2.508264 8.833159 0.000000 4.887066 7.296439 2.478619 6.137742 3.780980 8.589711 1.434620 6.489060 4.289425 7.426576 2.841372 8.833039 2.508269 9.773176 0.000000 3.761104 2.855412 5.629966 2.440181 4.426936 2.456093 6.649625 1.428564 4.459518 4.287993 6.148961 1.396391 6.650759 3.777740 7.903208 0.000000 3.761107 5.630078 2.855406 4.426968 2.440178 6.649745 2.456095 4.459493 1.428566 6.149136 4.287987 6.650827 1.396392 7.903383 3.777746 5.682694 0.000000 4.206756 2.455179 6.404702 3.784104 5.492830 2.854381 7.722413 4.931618 6.106590 1.397116 6.334226 4.288598 8.167669 2.452028 8.754494 5.124619 7.463853 0.000000 4.206738 6.404622 2.455178 5.492731 3.784099 7.722266 2.854381 6.106404 4.931618 6.334237 1.397116 8.167464 4.288599 8.754358 2.452029 7.463628 5.124617 7.551450 0.000000 5.075234 2.845275 7.420370 4.282723 6.377633 2.463147 8.742481 5.132957 6.854949 2.454440 7.418633 3.782337 9.089886 1.396518 9.848094 4.919207 8.255299 1.431445 8.684550 0.000000 5.075224 7.420329 2.845274 6.377552 4.282722 8.742374 2.463147 6.854761 5.132962 7.418699 2.454441 9.089703 3.782340 9.848017 1.396518 8.255076 4.919209 8.684624 1.431446 9.826448 0.000000 2.732850 3.466993 3.804874 2.166663 2.784075 3.948786 4.639049 1.093878 2.838934 4.679822 4.527285 3.444075 4.651113 5.383125 5.862970 2.192894 3.875780 5.905942 5.749870 6.201373 6.330287 0.000000 2.732859 3.805023 3.466992 2.784152 2.166662 4.639228 3.948795 2.838993 1.093878 4.527454 4.679816 4.651264 3.444083 5.863188 5.383136 3.875877 2.192901 5.750084 5.905939 6.330524 6.201377 2.708483 0.000000 2.447034 2.179538 4.344641 2.739086 3.612559 3.473860 5.642669 4.131183 4.438026 1.093663 4.288692 4.667731 6.204846 3.934982 6.618442 4.917435 5.701063 2.173189 5.503777 3.453396 6.564556 4.833525 4.400214 0.000000 2.447004 4.344520 2.179536 3.612454 2.739073 5.642502 3.473858 4.437885 4.131171 4.288617 1.093663 6.204665 4.667724 6.618267 3.934983 5.700893 4.917423 5.503676 2.173190 6.564407 3.453397 4.400082 4.833508 3.585983 0.000000 5.340668 3.480281 7.516320 3.928075 6.273555 2.188017 8.639466 3.453373 6.330960 4.674689 7.888867 1.095823 8.661953 2.738221 9.896453 2.169209 7.620551 4.926537 9.227509 4.128873 10.156628 4.352016 5.595779 5.623007 7.255795 0.000000 5.340670 7.516405 3.480278 6.273558 3.928074 8.639539 2.188018 6.330880 3.453378 7.889041 4.674690 8.661954 1.095823 9.896588 2.738230 7.620478 2.169209 9.227736 4.926542 10.156834 4.128881 5.595622 4.352023 7.255987 5.623003 9.650858 0.000000 5.861479 3.468910 8.263476 4.655597 7.071665 2.184114 9.535862 4.923525 7.336418 3.937884 8.418741 2.731135 9.720677 1.096516 10.741621 4.120771 8.733197 3.450212 9.748339 2.168547 10.838158 6.000136 6.635587 5.031485 7.609969 2.502487 10.770716 0.000000 5.861478 8.263501 3.468910 7.071622 4.655602 9.535840 2.184115 7.336265 4.923538 8.418878 3.937885 9.720568 2.731144 10.741651 1.096516 8.733024 4.120781 9.748510 3.450212 10.838272 2.168546 6.635364 6.000151 7.610164 5.031485 10.770591 2.502501 11.698137 0.000000 4.644806 3.950550 6.251296 3.423882 5.109717 3.452033 7.135768 2.179190 4.994316 5.383200 6.833350 2.166109 7.029972 4.670425 8.368555 1.095281 6.056533 6.196564 8.087185 5.899053 8.785581 2.506579 4.413307 5.993599 6.471299 2.505403 7.921402 4.831139 9.128460 0.000000 4.644812 6.251436 3.950544 5.109766 3.423879 7.135933 3.452035 4.994319 2.179190 6.833549 5.383194 7.030087 2.166110 8.368786 4.670432 6.056572 1.095281 8.087450 6.196563 8.785859 5.899057 4.413236 2.506585 6.471476 5.993587 7.921530 2.505403 9.128699 4.831151 6.319305 0.000000 4.854463 3.449363 6.849021 4.675684 6.078617 3.949757 8.136150 5.909690 6.747943 2.164065 6.670665 5.384021 8.648503 3.438127 9.072673 6.195746 8.038185 1.095448 7.782654 2.190409 8.922811 6.834306 6.474808 2.508701 5.846330 6.003936 9.682026 4.347976 10.060240 7.274789 8.686509 0.000000 4.854444 6.848908 3.449362 6.078504 4.675679 8.135959 3.949757 6.747744 5.909689 6.670637 2.164065 8.648259 5.384022 9.072478 3.438127 8.037934 6.195744 7.782600 1.095448 8.922674 2.190409 6.474595 6.834301 5.846402 2.508705 9.681752 6.003941 10.060004 4.347975 8.686220 7.274787 7.934784 0.000000 6.141886 3.940827 8.459792 5.378340 7.442955 3.456588 9.782361 6.203538 7.910639 3.440298 8.407263 4.670440 10.136802 2.165146 10.864593 5.896187 9.299044 2.190725 9.636809 1.095620 10.804099 7.279418 7.365390 4.352499 7.526720 4.833558 11.197364 2.501838 11.857847 6.826698 9.806487 2.513817 9.817991 0.000000 6.141873 8.459741 3.940826 7.442864 5.378338 9.782236 3.456589 7.910433 6.203543 8.407328 3.440297 10.136592 4.670446 10.864496 2.165146 9.298793 5.896191 9.636881 2.190724 10.804088 1.095619 7.365134 7.279423 7.526874 4.352499 11.197125 4.833569 11.857706 2.501839 9.806172 6.826704 9.818134 2.513814 11.759518 0.000000 C20H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3;s4;s5;s2;s3;s6;s7;s6;s7;s8s12;s9s13;s10;s11;s14s18;s15s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6940661 0.1682251 0.1504944 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= 11935 NPrTT= 61908 LenC2= 10401 LenP2D= 33733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -844.365512395901 -844.430567582437 -0.065055186536 -844.517890604839 -0.087323022402 -844.275805767868 0.242084836971 -844.615366602850 -0.339560834983 -844.630506788026 -0.015140185175 -844.632821909727 -0.002315121701 -844.632925513164 -0.000103603437 -844.632926527434 -0.000001014270 -844.632930445185 -0.000003917751 -844.632931041744 -0.000000596559 -844.632930655715 0.000000386029 -844.632931416082 -0.000000760368 -844.632931427573 -0.000000011491 -844.632931428680 -0.000000001107 -844.632931428775 -0.000000000095 -844.632931428780 -0.000000000005 -844.632931429 17 8.402497094302e+02 -4.859631280653e+03 1.726345608258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295782. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 8.25D+02 1.65D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.65D+02 4.07D+00. 105 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 9.12D-01 8.83D-02. 105 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.72D-04 1.43D-03. 82 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.81D-07 3.02D-05. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.92D-11 4.02D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.95D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.431 -0.003 228.628 -7.712 0.001 135.276 607.982 -0.010 518.592 -16.845 0.003 260.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3059S 2017-12-17T06:17:36.000+01:00 -18.80745 -9.97218 -9.97218 -9.92099 -9.92099 -9.92070 -9.92070 -9.91266 -9.91265 -9.91029 -9.91029 -9.90921 -9.90921 -9.90824 -9.90824 -9.90790 -9.90789 -9.90623 -9.90622 -9.90605 -9.90605 -0.98851 -0.80252 -0.79275 -0.75061 -0.74707 -0.71534 -0.69223 -0.67790 -0.67598 -0.65814 -0.64630 -0.58641 -0.56576 -0.56366 -0.55980 -0.55179 -0.51870 -0.48878 -0.47176 -0.46421 -0.45373 -0.44943 -0.44182 -0.42458 -0.40702 -0.40379 -0.38511 -0.38384 -0.38158 -0.37995 -0.36405 -0.36361 -0.35869 -0.35852 -0.34425 -0.33607 -0.32365 -0.32274 -0.30517 -0.30200 -0.29869 -0.29697 -0.28736 -0.28374 -0.25397 -0.23637 -0.22715 -0.22481 -0.19915 -0.18048 -0.07609 -0.06647 -0.04798 -0.04203 -0.01148 -0.00314 0.04134 0.05022 0.05846 0.10124 0.10627 0.10971 0.11574 0.12462 0.12753 0.13098 0.13118 0.13401 0.13425 0.13934 0.14262 0.15021 0.15293 0.16252 0.16585 0.18521 0.19699 0.20687 0.21185 0.21900 0.22203 0.22762 0.22791 0.23506 0.24941 0.25336 0.25416 0.25750 0.26836 0.27107 0.27936 0.28431 0.29606 0.30168 0.30837 0.32247 0.32316 0.32639 0.33446 0.33478 0.34667 0.34749 0.35394 0.35438 0.35979 0.36160 0.36346 0.36823 0.37235 0.37630 0.37714 0.38033 0.38665 0.38784 0.39365 0.39550 0.39852 0.39909 0.40865 0.40996 0.41294 0.42078 0.42468 0.42933 0.43421 0.43430 0.44840 0.46229 0.46525 0.47525 0.48018 0.48904 0.50137 0.50531 0.52889 0.55161 0.56437 0.57560 0.57569 0.58308 0.58484 0.59729 0.59974 0.62278 0.62490 0.63168 0.63868 0.65166 0.65957 0.68104 0.71586 0.71672 0.72317 0.73750 0.76098 0.77357 0.78026 0.80122 0.81144 0.83789 0.88004 0.88970 0.91793 0.93495 0.95028 0.95469 0.96235 0.97248 0.97861 0.97905 0.99293 0.99545 0.99906 1.01490 1.04153 1.04895 1.06716 1.11526 1.13106 1.16172 1.16279 1.17580 1.20469 1.22375 1.22377 1.23147 1.26036 1.28124 1.29399 1.31824 1.34803 1.43217 1.46059 1.47189 1.48168 1.82441 22.24861 22.28165 22.47217 22.47345 22.55244 22.55892 22.57185 22.57237 22.60514 22.61311 22.65438 22.65828 22.68161 22.69068 22.70996 22.73121 22.75691 22.76080 22.79052 22.79143 41.58019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.328443 0.155645 0.155643 0.232633 0.232632 0.424769 0.424767 -0.397036 -0.397039 -0.375297 -0.375295 -0.459059 -0.459058 -0.421391 -0.421391 -0.221968 -0.221964 -0.238559 -0.238561 -0.238606 -0.238605 0.270549 0.270549 0.270003 0.270005 0.239203 0.239203 0.237910 0.237910 0.228179 0.228179 0.229393 0.229393 0.227853 0.227854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.328443 0.155645 0.155643 0.232633 0.232632 0.424769 0.424767 -0.126488 -0.126490 -0.105294 -0.105290 -0.219856 -0.219855 -0.183481 -0.183480 0.006211 0.006215 -0.009166 -0.009168 -0.010752 -0.010751 0.00000 -4.48882137e-05 3.04015487e-01 7.19258260e-05 3.29431263e+02 -3.24846986e-03 2.28628289e+02 -7.71180683e+00 5.83447214e-04 1.35275509e+02 -11.0808 -3.9754 -3.5468 -0.0007 0.0001 0.0006 19.3708 23.5610 60.3200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7615 23.4087 60.3190 127.4202 127.6749 174.3406 174.4017 184.1849 223.7000 257.7566 283.1910 395.3167 414.6812 420.4309 430.8696 467.6515 469.9117 487.4643 492.8254 517.7762 523.6197 558.0688 563.7405 586.7289 616.2156 632.2070 652.2989 711.6424 714.2147 742.8776 747.8667 779.1945 781.6604 783.8493 789.2722 807.6219 812.3988 838.0815 873.1319 882.1946 884.4494 900.5763 911.3985 963.5546 966.6830 977.3838 978.8774 995.9970 996.4929 1002.0173 1019.5130 1025.0335 1051.3994 1076.3094 1085.3443 1145.7837 1146.5739 1169.8028 1170.2964 1177.1465 1181.0680 1224.7194 1225.9845 1238.0892 1239.2656 1263.6557 1265.9861 1365.8133 1379.0571 1400.7710 1404.6065 1423.3243 1423.3605 1436.6126 1443.6012 1450.4966 1453.1088 1511.1728 1518.4058 1577.7597 1585.0306 1594.9881 1596.1035 1634.5288 1638.9185 3122.8118 3122.8231 3129.4028 3129.5557 3137.2349 3137.2695 3148.9480 3150.2059 3155.4194 3155.5892 3166.8178 3168.7231 3172.8681 3172.9315 5.5460 5.1220 4.6144 4.4544 4.5466 4.0871 5.4700 4.3084 4.5412 4.2386 5.9085 4.5916 3.2354 3.3256 4.3969 3.2856 3.3395 6.3212 7.4417 6.8829 6.9216 3.7602 3.3701 7.6649 4.2295 3.3696 4.5559 5.0257 5.6145 1.3319 1.4033 2.1153 2.6300 4.1400 2.8734 1.6623 1.6566 4.8615 1.4801 1.5654 4.9346 1.5312 1.4298 1.3382 1.3459 1.3808 1.3714 1.3305 1.3343 5.5552 2.6910 2.2710 2.4668 2.0361 2.3980 1.4507 1.4370 1.1078 1.0889 1.1813 1.2587 1.8650 2.0634 2.0354 2.3794 1.6975 1.7321 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