Gaussian 09 GINC-KIMIK2032 CBGUSER 000251840 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:13,12,11,18,9,7,16,8,10,19,17,5,14,4,6,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:30OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;;s1s2s14;s14;s3s14;s16;s3s18;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17159.inp" -scrdir="/scratch/" chk=000251840.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 000251840 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 16 16 17 18 18 19 6 15 15 17 19 5 6 8 7 9 10 11 20 12 21 13 22 11 23 24 13 25 26 15 16 17 18 27 28 19 29 30 1.4022 1.3935 1.2036 1.355 1.3605 1.4194 1.4381 1.4272 1.4329 1.4307 1.3716 1.372 1.0886 1.3733 1.0907 1.3734 1.0889 1.4246 1.0914 1.0905 1.4248 1.0886 1.0897 1.4772 1.4054 1.4116 1.3951 1.0947 1.1009 1.4055 1.0886 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 15 15 16 1 1 2 14 14 18 3 3 14 16 16 19 3 3 18 1 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 15 19 6 8 8 7 9 9 4 10 10 11 20 20 12 21 21 13 22 22 11 23 23 10 24 24 13 25 25 12 26 26 16 17 17 2 14 14 18 27 27 14 28 28 19 29 29 18 30 30 123.15 118.3645 117.1521 119.8031 123.0448 119.6236 118.6779 121.6983 112.0599 124.7666 123.1176 120.6826 118.4758 120.8415 120.2093 118.3242 121.4662 120.4732 118.6139 120.9129 118.3886 122.0448 119.5621 121.033 120.9082 118.0588 120.2437 120.8952 118.8611 120.592 120.7475 118.6604 118.7693 122.2737 118.9561 123.1248 108.2742 128.5995 118.987 119.8961 121.1169 122.1543 116.8914 120.9542 118.7682 120.7413 120.4905 122.7691 115.8469 121.384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 19 19 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 20 20 4 4 21 21 5 5 22 22 6 6 23 23 8 8 25 25 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 16 16 29 29 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 6 6 15 15 17 17 19 19 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 10 2 14 14 28 18 30 7 9 7 9 1 10 1 10 12 21 12 21 11 20 11 20 13 22 13 22 11 23 11 23 10 24 10 24 13 25 13 25 12 26 12 26 7 24 7 24 9 26 9 26 1 2 1 2 18 27 18 27 3 28 3 28 19 29 19 29 3 30 3 30 160.2544 -22.3994 -1.3031 179.108 0.1111 -179.7614 0.1355 -179.926 0.4143 -179.7505 -179.5281 0.3071 176.8079 -0.5892 -3.2517 179.3511 -0.2296 179.5998 179.8316 -0.339 0.0011 179.8707 -179.8289 0.0407 -0.1561 179.8573 179.6755 -0.3111 -176.7412 4.0392 0.3219 -178.8976 -0.2862 179.7581 179.8472 -0.1084 -0.0046 179.9698 -179.8286 0.1458 -0.0764 179.979 179.9099 -0.0346 0.1281 -179.915 179.3676 -0.6755 0.1596 -179.8947 -179.8154 0.1303 169.761 -9.7984 -10.5907 169.8498 179.91 -0.0313 0.2499 -179.6913 -179.9523 -0.0849 -0.3047 179.5627 -0.0201 179.9997 179.9204 -0.0597 -0.1809 179.8839 179.7993 -0.1359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8178 LenP2D= 26965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.08D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00389 0.01663 0.01679 0.01708 0.01728 0.01817 0.01909 0.01924 0.01953 0.01963 0.01983 0.02044 0.02054 0.02076 0.02080 0.02085 0.02099 0.02103 0.02134 0.02156 0.02164 0.02199 0.02259 0.02332 0.02604 0.05745 0.12945 0.15857 0.15952 0.15999 0.16000 0.16000 0.16001 0.16001 0.16010 0.16015 0.16035 0.21745 0.21968 0.22017 0.22171 0.22524 0.22874 0.23468 0.24279 0.24561 0.24680 0.24905 0.25185 0.28821 0.33145 0.33653 0.33902 0.34290 0.34602 0.34755 0.34825 0.34902 0.34952 0.34968 0.34980 0.35135 0.35907 0.37509 0.38686 0.39128 0.40045 0.40352 0.41241 0.41552 0.42386 0.43282 0.44328 0.45163 0.46001 0.48079 0.48543 0.49630 0.50124 0.51328 0.53014 0.60600 0.86871 RFO step: Lambda=-5.03287103D-08. 1 2 3 0.00090892 0.00000132 0.00000000 0.00000048 0.00000008 0.00000008 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 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 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 2.69905 2.65468 2.36714 2.57685 2.58497 2.73718 2.72249 2.70782 2.71027 2.71030 2.64179 2.63507 2.07096 2.64015 2.06515 2.63815 2.07191 2.70182 2.05904 2.06921 2.70318 2.06994 2.06995 2.81831 2.68163 2.68495 2.66169 2.06879 2.06605 2.67491 2.06737 2.07091 2.19159 2.04866 2.05671 2.07975 2.14672 2.08613 2.07385 2.12320 1.97360 2.17830 2.13102 2.10166 2.07705 2.10447 2.10404 2.07647 2.10266 2.11076 2.07006 2.10236 2.07514 2.10593 2.10209 2.11569 2.09998 2.06752 2.10281 2.09273 2.08764 2.09515 2.09915 2.08889 2.06214 2.15541 2.06560 2.18233 1.92971 2.17114 2.07556 2.07782 2.12980 2.15194 2.02961 2.10160 2.07034 2.11423 2.09862 2.15423 2.01881 2.11014 3.00240 -0.16330 -0.02368 3.12031 0.00091 -3.13289 0.00479 -3.13797 0.00415 -3.13870 -3.13574 0.00460 3.11097 -0.00726 -0.03240 3.13256 -0.00319 3.13256 3.14020 -0.00723 0.00090 3.14066 -3.13940 0.00036 -0.00235 3.14047 3.13796 -0.00240 -3.11029 0.03969 0.00512 -3.12809 -0.00321 3.13860 3.14025 -0.00113 -0.00055 3.14001 -3.13622 0.00434 -0.00138 -3.14114 3.13896 -0.00080 0.00024 -3.14156 3.13347 -0.00834 0.00289 -3.14053 -3.13768 0.00209 3.07368 -0.06554 -0.07666 3.06730 3.14000 -0.00167 0.00669 -3.13497 -3.13946 -0.00597 -0.00663 3.12686 -0.00152 3.13980 3.14015 -0.00172 -0.00449 3.13833 3.13737 -0.00299 0.00005 -0.00005 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 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-0.00013 -0.00023 -0.00006 -0.00016 0.00010 0.00004 0.00002 -0.00003 -0.00005 -0.00004 0.00002 0.00003 -0.00036 -0.00029 0.00007 0.00014 -0.00013 -0.00004 -0.00008 0.00001 0.00001 0.00003 0.00011 0.00013 -0.00007 0.00000 -0.00008 -0.00001 0.00005 -0.00004 -0.00002 -0.00011 0.00010 0.00002 0.00008 0.00000 -0.00079 -0.00059 -0.00086 -0.00066 0.00002 -0.00003 0.00009 0.00004 -0.00004 -0.00012 -0.00011 -0.00019 0.00000 -0.00005 0.00005 0.00001 -0.00007 -0.00003 -0.00003 0.00001 0.00009 -0.00012 0.00006 0.00001 -0.00001 0.00007 0.00005 0.00002 0.00001 0.00002 0.00004 0.00005 0.00002 0.00006 0.00000 0.00004 0.00001 0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 0.00011 0.00002 0.00002 0.00002 0.00001 0.00000 0.00005 0.00001 0.00000 0.00021 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00013 -0.00004 -0.00009 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00028 0.00017 -0.00019 -0.00023 0.00008 -0.00004 0.00008 0.00003 0.00009 0.00004 0.00000 -0.00005 -0.00025 -0.00014 -0.00016 -0.00005 0.00001 0.00004 -0.00008 -0.00006 -0.00003 -0.00010 0.00002 -0.00004 0.00005 0.00004 -0.00001 -0.00001 0.00025 0.00021 0.00013 0.00009 0.00002 -0.00011 0.00008 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00004 -0.00006 0.00006 -0.00003 0.00009 -0.00004 0.00001 -0.00001 0.00004 -0.00074 -0.00078 -0.00078 -0.00082 0.00001 0.00007 0.00005 0.00010 -0.00010 0.00002 -0.00014 -0.00001 0.00009 0.00011 0.00003 0.00005 -0.00016 -0.00011 -0.00018 -0.00012 0.00007 -0.00020 0.00003 0.00001 0.00000 0.00008 0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00033 0.00000 -0.00001 -0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00014 0.00009 0.00005 0.00003 0.00006 -0.00009 0.00004 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00007 -0.00007 0.00013 0.00004 -0.00012 0.00008 -0.00001 -0.00006 0.00007 -0.00001 -0.00007 0.00008 0.00006 -0.00003 -0.00003 0.00004 0.00005 -0.00009 0.00001 -0.00008 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00239 0.00268 -0.00069 -0.00052 0.00012 0.00008 0.00013 0.00004 0.00010 0.00012 0.00008 0.00010 0.00004 -0.00024 0.00006 -0.00022 -0.00012 -0.00019 -0.00014 -0.00021 0.00007 -0.00005 0.00005 -0.00007 0.00000 0.00000 0.00001 0.00002 -0.00011 -0.00008 0.00019 0.00023 -0.00012 -0.00015 0.00001 -0.00003 0.00004 0.00003 0.00011 0.00010 -0.00007 -0.00005 -0.00008 -0.00005 -0.00001 0.00002 -0.00005 -0.00002 0.00005 0.00003 0.00007 0.00004 -0.00153 -0.00137 -0.00164 -0.00148 0.00003 0.00004 0.00013 0.00014 -0.00014 -0.00010 -0.00025 -0.00021 0.00009 0.00006 0.00008 0.00005 -0.00023 -0.00014 -0.00020 -0.00011 2.69913 2.65448 2.36717 2.57686 2.58497 2.73726 2.72250 2.70781 2.71023 2.71028 2.64182 2.63509 2.07096 2.64018 2.06515 2.63817 2.07191 2.70179 2.05903 2.06921 2.70316 2.06993 2.06994 2.81829 2.68164 2.68497 2.66166 2.06879 2.06606 2.67492 2.06737 2.07091 2.19192 2.04866 2.05670 2.07971 2.14677 2.08609 2.07384 2.12326 1.97346 2.17839 2.13108 2.10169 2.07711 2.10438 2.10408 2.07649 2.10260 2.11078 2.07009 2.10231 2.07507 2.10587 2.10222 2.11572 2.09986 2.06760 2.10281 2.09266 2.08771 2.09514 2.09907 2.08897 2.06220 2.15538 2.06557 2.18237 1.92976 2.17106 2.07558 2.07774 2.12987 2.15196 2.02959 2.10161 2.07035 2.11427 2.09856 2.15422 2.01881 2.11015 3.00479 -0.16063 -0.02436 3.11978 0.00102 -3.13281 0.00492 -3.13793 0.00425 -3.13858 -3.13565 0.00470 3.11101 -0.00749 -0.03234 3.13234 -0.00331 3.13237 3.14006 -0.00744 0.00097 3.14061 -3.13935 0.00029 -0.00235 3.14047 3.13797 -0.00239 -3.11041 0.03961 0.00531 -3.12786 -0.00332 3.13845 3.14025 -0.00116 -0.00051 3.14004 -3.13610 0.00445 -0.00146 -3.14119 3.13888 -0.00085 0.00023 -3.14154 3.13342 -0.00835 0.00294 -3.14050 -3.13761 0.00214 3.07215 -0.06691 -0.07830 3.06583 3.14003 -0.00163 0.00683 -3.13483 -3.13959 -0.00607 -0.00688 3.12665 -0.00143 3.13986 3.14023 -0.00166 -0.00472 3.13819 3.13717 -0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000013 0.005214 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.017425e-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 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 16 16 17 18 18 19 6 15 15 17 19 5 6 8 7 9 10 11 20 12 21 13 22 11 23 24 13 25 26 15 16 17 18 27 28 19 29 30 1.4283 1.4048 1.2526 1.3636 1.3679 1.4485 1.4407 1.4329 1.4342 1.4342 1.398 1.3944 1.0959 1.3971 1.0928 1.3961 1.0964 1.4297 1.0896 1.095 1.4305 1.0954 1.0954 1.4914 1.4191 1.4208 1.4085 1.0948 1.0933 1.4155 1.094 1.0959 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 17 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 15 15 16 1 1 2 14 14 18 3 3 14 16 16 19 3 3 18 1 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 15 19 6 8 8 7 9 9 4 10 10 11 20 20 12 21 21 13 22 22 11 23 23 10 24 24 13 25 25 12 26 26 16 17 17 2 14 14 18 27 27 14 28 28 19 29 29 18 30 30 125.5687 117.3797 117.841 119.161 122.9979 119.5265 118.8228 121.6507 113.079 124.8075 122.0986 120.416 119.0065 120.5774 120.5528 118.9728 120.4735 120.9374 118.6059 120.4566 118.8966 120.661 120.4406 121.2199 120.3198 118.4602 120.4823 119.9045 119.6131 120.0431 120.2722 119.6847 118.1522 123.4957 118.3503 125.0383 110.5642 124.3973 118.9211 119.0503 122.0286 123.2973 116.2881 120.4131 118.6216 121.1366 120.2418 123.4285 115.6692 120.9023 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 6 6 19 19 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 20 20 4 4 21 21 5 5 22 22 6 6 23 23 8 8 25 25 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 16 16 29 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 6 6 15 15 17 17 19 19 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 10 2 14 14 28 18 30 7 9 7 9 1 10 1 10 12 21 12 21 11 20 11 20 13 22 13 22 11 23 11 23 10 24 10 24 13 25 13 25 12 26 12 26 7 24 7 24 9 26 9 26 1 2 1 2 18 27 18 27 3 28 3 28 19 29 19 29 3 30 3 172.0246 -9.3566 -1.3565 178.7805 0.0519 -179.5016 0.2747 -179.7923 0.2377 -179.8343 -179.6645 0.2635 178.2454 -0.4159 -1.8565 179.4822 -0.1828 179.4826 179.9203 -0.4142 0.0515 179.9465 -179.8743 0.0207 -0.1346 179.9358 179.7918 -0.1378 -178.2067 2.2739 0.2933 -179.2261 -0.1837 179.8286 179.9229 -0.0647 -0.0316 179.9092 -179.692 0.2488 -0.0792 -179.9743 179.849 -0.046 0.0139 -179.9982 179.5344 -0.4777 0.1654 -179.939 -179.7756 0.12 176.1089 -3.7551 -4.3924 175.7436 179.9085 -0.0956 0.3836 -179.6205 -179.8776 -0.3419 -0.3799 179.1559 -0.087 179.8974 179.9173 -0.0984 -0.2574 179.813 179.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:13,12,11,18,9,7,16,8,10,19,17,5,14,4,6,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:30OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;;s1s2s14;s14;s3s14;s16;s3s18;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285513 0.000000 4.031740 4.828545 0.000000 2.355623 4.186059 5.923088 0.000000 3.658773 5.176458 7.330530 1.419433 0.000000 1.402155 2.822961 5.406031 1.438136 2.438477 0.000000 4.180597 5.140188 8.117396 2.465516 1.432914 2.784243 0.000000 2.745861 4.891977 5.388138 1.427229 2.462836 2.518672 3.770889 0.000000 4.806298 6.512961 8.124022 2.451679 1.430689 3.749089 2.500899 2.815421 0.000000 2.457799 2.787845 6.406124 2.470844 2.837626 1.371625 2.434572 3.780953 4.268226 0.000000 3.727501 4.146586 7.725453 2.835138 2.437587 2.401893 1.371957 4.262223 3.750752 1.424644 0.000000 4.118669 6.244055 6.414545 2.428012 2.824057 3.761254 4.256785 1.373277 2.430618 4.898847 5.082837 0.000000 4.981719 6.951068 7.735347 2.809031 2.434346 4.246042 3.750819 2.426287 1.373399 5.094871 4.871910 1.424773 0.000000 2.326956 2.418465 2.421678 4.632997 5.975771 3.677069 6.452459 4.648244 7.063719 4.400111 5.803310 5.952225 7.051458 0.000000 1.393505 1.203595 3.778403 3.657612 4.868417 2.458621 5.147230 4.079596 6.096977 2.980060 4.392236 5.448775 6.328903 1.477151 0.000000 3.631485 2.924802 2.814369 5.941631 7.250949 4.899775 7.622546 5.984847 8.375363 5.428702 6.846279 7.274804 8.382787 1.405416 2.481022 0.000000 2.681056 3.662045 1.354989 4.666215 6.068514 4.060064 6.790787 4.310737 6.958886 5.054379 6.372163 5.475069 6.712621 1.411607 2.530100 2.426684 0.000000 4.731751 4.313587 2.428205 6.991554 8.358497 6.082288 8.850934 6.815974 9.387521 6.729390 8.147430 8.019383 9.239824 2.412822 3.758112 1.395068 2.764940 0.000000 4.852939 5.067097 1.360455 6.944734 8.354086 6.254811 9.029641 6.524349 9.237624 7.109493 8.494143 7.606658 8.915357 2.752573 4.229718 2.410182 2.332028 1.405506 0.000000 5.268280 6.155192 9.187994 3.441043 2.173845 3.872778 1.088559 4.633748 2.716186 3.427095 2.144414 4.881222 4.083292 7.539747 6.222547 8.698838 7.867603 9.936370 10.115409 0.000000 2.381115 4.564159 4.350223 2.168787 3.439093 2.739934 4.632023 1.090661 3.905921 4.107927 4.883998 2.153857 3.427426 3.844701 3.577922 5.159299 3.348648 5.868208 5.493411 5.575126 0.000000 5.773460 7.331477 9.193910 3.432129 2.173604 4.609830 2.717854 3.904253 1.088852 4.891684 4.083810 3.425301 2.146702 8.064927 7.022218 9.360396 8.012017 10.413519 10.300145 2.477881 4.994704 0.000000 2.760529 2.193997 6.384404 3.467376 3.928745 2.158913 3.412599 4.675712 5.359396 1.091357 2.180558 5.878874 6.164687 4.189868 2.754835 5.007981 5.074158 6.355783 6.910961 4.316139 4.823058 5.962859 0.000000 4.611498 4.598801 8.554168 3.925413 3.434107 3.378047 2.146723 5.352560 4.644282 2.163399 1.090488 6.151733 5.850727 6.513459 5.065726 7.436440 7.205514 8.777624 9.236534 2.490168 5.954023 4.796953 2.476084 0.000000 4.776724 6.946126 6.398422 3.423841 3.912355 4.659739 5.345183 2.146201 3.402804 5.877995 6.150837 1.088605 2.170795 6.319036 6.045431 7.598864 5.650453 8.180002 7.614691 5.948831 2.501567 4.308103 6.811396 7.226024 0.000000 6.038741 8.029509 8.566518 3.898413 3.429510 5.335657 4.643028 3.399286 2.145652 6.162490 5.849252 2.169466 1.089664 8.047384 7.386692 9.374450 7.623466 10.173261 9.773739 4.795028 4.312746 2.489877 7.238797 6.780528 2.472854 0.000000 4.021855 2.648869 3.909015 6.285848 7.497262 5.110890 7.690210 6.526852 8.707667 5.394129 6.780434 7.850153 8.855068 2.169629 2.684346 1.094714 3.422142 2.173266 3.414749 8.735110 5.812319 9.635981 4.808454 7.240209 8.271260 9.878517 0.000000 2.354598 3.978844 2.097003 3.929132 5.309649 3.576892 6.154757 3.444610 6.092847 4.715716 5.912066 4.546826 5.782458 2.191646 2.783352 3.433949 1.100913 3.865502 3.315759 7.202595 2.510494 7.150180 4.947519 6.825277 4.723119 6.668296 4.346000 0.000000 5.722234 5.012800 3.404896 7.998244 9.346678 7.036872 9.778189 7.858235 10.402684 7.589350 9.007865 9.062160 10.276795 3.408455 4.642480 2.164191 3.853001 1.088568 2.170954 10.856949 6.917024 11.418301 7.122406 9.572202 9.214481 11.211810 2.517236 4.953229 0.000000 5.905660 6.155915 2.087925 7.926797 9.341443 7.306779 10.069819 7.401633 10.159815 8.191975 9.569081 8.399148 9.748792 3.849938 5.327036 3.418081 3.304548 2.188368 1.098151 11.152155 6.341664 11.233009 8.001930 10.322241 8.298487 10.554009 4.343959 4.180167 2.529725 0.000000 0.8251511 0.2128475 0.1721638 -9.95579 -9.95577 -9.94532 -9.94159 -9.93322 -9.92165 -9.92009 -9.91050 -9.90842 -9.90838 -9.90817 -9.90783 -9.90731 -9.90705 -1.05030 -0.97655 -0.88756 -0.80926 -0.76782 -0.75779 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189.4414 -93.5677 216.6372 -1262.4786 -1188.2997 -343.8627 38.4562 -13.5767 -20.5270 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 0 238.17669999999987 AuxInfo=1/0/N:13,12,11,18,9,7,16,8,10,19,17,5,14,4,6,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:30OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;;s1s2s14;s14;s3s14;s16;s3s18;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358626 0.000000 4.135911 4.877262 0.000000 2.393482 4.357074 6.040790 0.000000 3.727948 5.375164 7.485673 1.448451 0.000000 1.428277 2.958012 5.535714 1.440679 2.474404 0.000000 4.252140 5.319783 8.296732 2.490492 1.434211 2.828218 0.000000 2.783501 5.079250 5.473433 1.432917 2.484736 2.525342 3.793221 0.000000 4.874381 6.726561 8.260828 2.481546 1.434230 3.783470 2.504543 2.838118 0.000000 2.504758 2.892933 6.584321 2.484011 2.861629 1.397973 2.460747 3.804978 4.295727 0.000000 3.782941 4.272154 7.908679 2.854591 2.454862 2.435197 1.394418 4.287155 3.773728 1.429740 0.000000 4.180480 6.465932 6.500670 2.457736 2.849565 3.792951 4.283658 1.397109 2.448425 4.941625 5.122222 0.000000 5.056805 7.186546 7.846751 2.851142 2.462661 4.290966 3.779491 2.454734 1.396051 5.143366 4.917517 1.430464 0.000000 2.381073 2.429828 2.450588 4.732225 6.104486 3.762701 6.581278 4.752998 7.193104 4.502145 5.912082 6.077649 7.187284 0.000000 1.404797 1.252634 3.825667 3.736182 4.977059 2.519452 5.253823 4.165378 6.209192 3.049143 4.472498 5.560330 6.452462 1.491383 0.000000 3.691172 2.877768 2.845368 6.074423 7.404955 4.988765 7.750562 6.158541 8.549443 5.499397 6.928417 7.482821 8.587706 1.419055 2.496997 0.000000 2.773659 3.716707 1.363611 4.767350 6.209359 4.179272 6.958823 4.370988 7.079122 5.224383 6.545729 5.538829 6.806428 1.420812 2.565492 2.438701 0.000000 4.814829 4.284101 2.451163 7.141391 8.531457 6.192323 9.001463 7.003383 9.578800 6.830248 8.257569 8.240195 9.458069 2.435326 3.788529 1.408506 2.774970 0.000000 4.945882 5.070501 1.367907 7.080199 8.519496 6.373856 9.194631 6.667672 9.404863 7.249017 8.640825 7.768955 9.085846 2.772825 4.264121 2.428505 2.333719 1.415504 0.000000 5.347590 6.338480 9.377332 3.478861 2.186844 3.924123 1.095905 4.668386 2.730862 3.456088 2.167984 4.918005 4.121452 7.675346 6.335555 8.832046 8.044958 10.092839 10.288728 0.000000 2.423108 4.752643 4.417696 2.182794 3.471450 2.758449 4.669191 1.092831 3.930935 4.151040 4.925171 2.166749 3.448925 3.956494 3.670096 5.354313 3.385430 6.073538 5.640123 5.621547 0.000000 5.850574 7.550827 9.345088 3.470173 2.182863 4.654403 2.724033 3.934510 1.096405 4.925099 4.112192 3.447499 2.168589 8.202363 7.142548 9.536404 8.147844 10.607654 10.475462 2.490445 5.027321 0.000000 2.779217 2.211393 6.554459 3.471229 3.951171 2.166823 3.443748 4.689462 5.385290 1.089599 2.193155 5.914119 6.208488 4.264220 2.785869 5.027027 5.235956 6.412512 7.025740 4.351494 4.855166 5.997108 0.000000 4.672150 4.704018 8.755417 3.949430 3.450762 3.417993 2.164479 5.382084 4.665413 2.176059 1.094977 6.193407 5.896108 6.625973 5.147206 7.505918 7.396940 8.878054 9.388053 2.504681 6.001700 4.820837 2.503710 0.000000 4.822429 7.156258 6.436806 3.450382 3.944883 4.684009 5.379002 2.162790 3.435314 5.919083 6.193107 1.095363 2.189649 6.423982 6.141058 7.805358 5.665613 8.398224 7.755997 5.995433 2.497444 4.346695 6.842420 7.271478 0.000000 6.122094 8.276392 8.681775 3.946438 3.456601 5.386333 4.667494 3.440622 2.165766 6.213421 5.893858 2.190430 1.095368 8.193539 7.519616 9.598296 7.720105 10.411993 9.958076 4.825619 4.346557 2.503987 7.285919 6.822841 2.514184 0.000000 4.048806 2.546112 3.939849 6.405772 7.633364 5.167419 7.782642 6.708109 8.877243 5.403856 6.806541 8.076503 9.072308 2.172765 2.678323 1.094754 3.430022 2.194976 3.438814 8.831403 6.021334 9.803938 4.744132 7.240345 8.508636 10.119603 0.000000 2.445067 4.060858 2.091724 4.002896 5.437678 3.700968 6.337308 3.414844 6.179462 4.919835 6.120624 4.510826 5.807969 2.187870 2.813473 3.437440 1.093308 3.867895 3.309467 7.397010 2.397465 7.261990 5.154498 7.062587 4.607493 6.689630 4.344024 0.000000 5.809309 4.973141 3.428305 8.164400 9.533404 7.150937 9.930721 8.076466 10.617404 7.679565 9.108213 9.322660 10.530245 3.438575 4.679276 2.185015 3.868181 1.094006 2.181829 11.014498 7.156803 11.633631 7.158841 9.654421 9.482347 11.491176 2.554804 4.960679 0.000000 6.000650 6.153159 2.090651 8.065553 9.510963 7.427836 10.238837 7.548656 10.332282 8.334777 9.719871 8.565938 9.923832 3.868080 5.359460 3.431699 3.306547 2.190418 1.095877 11.330348 6.489390 11.413937 8.120297 10.478320 8.445288 10.744653 4.365414 4.175681 2.529322 0.000000 0.8143386 0.2054737 0.1646302 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8125 LenP2D= 26700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.24D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -820.160714976873 -820.243634288832 -0.082919311958 -820.284912147997 -0.041277859165 -819.979678582164 0.305233565834 -820.406393733649 -0.426715151485 -820.430426344049 -0.024032610400 -820.432715804363 -0.002289460313 -820.432796095036 -0.000080290673 -820.432819093300 -0.000022998264 -820.432822220620 -0.000003127319 -820.432799309780 0.000022910840 -820.432799497725 -0.000000187945 -820.432799562833 -0.000000065108 -820.432799712348 -0.000000149515 -820.432799725325 -0.000000012978 -820.432799726449 -0.000000001123 -820.432799726536 -0.000000000087 -820.432799726554 -0.000000000018 -820.432799727 18 8.172556046551e+02 -4.440740824861e+03 1.538274746167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02665068e-01 -8.26440766e-02 2.47652715e-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 8 8 7 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 0.000703127 0.008385827 -0.005605819 0.005269269 -0.061450405 0.038700902 0.000634173 0.008997011 -0.007618680 0.009670761 -0.003920941 0.001033130 -0.014626773 -0.003329298 0.000144418 -0.000896784 0.019321048 -0.003810897 -0.012028871 0.011524957 -0.002400829 0.015662010 -0.010092314 0.001943026 -0.003952978 -0.014737000 0.002126528 -0.003300733 -0.020486557 0.002768886 0.008033537 -0.013071218 0.002412407 -0.009413264 0.011998267 -0.002240675 -0.000018568 0.016751385 -0.002774887 -0.001959846 -0.003068400 0.001751858 0.003316475 0.051671547 -0.030725134 0.000130338 -0.008484912 0.005917685 -0.003583572 0.004238125 -0.003706191 0.009728336 0.000252205 0.002218445 0.003537099 0.004450487 -0.002848738 -0.004925411 -0.001398173 0.000083740 0.001293199 0.001398740 0.000001182 -0.004940979 -0.001079064 0.000036348 -0.001359905 0.002047721 -0.000735332 -0.001618019 -0.002709146 0.000367390 0.002199402 0.004044711 -0.000519352 -0.003533559 0.002292333 -0.000501395 -0.001385636 -0.000430346 -0.000105374 0.004826284 -0.001865727 0.002138341 0.003645580 -0.000359589 0.001325034 -0.001104689 -0.000891273 0.000623985 0.061450405 0.011756514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.441914608112 -820.441977597962 -0.000062989850 -820.441977989585 -0.000000391623 -820.442078178371 -0.000100188786 -820.442077086968 0.000001091402 -820.442078681071 -0.000001594102 -820.442078689150 -0.000000008079 -820.442078750572 -0.000000061422 -820.442078750950 -0.000000000378 -820.442078751085 -0.000000000135 -820.442078751111 -0.000000000026 -820.442078751 11 8.164332105313e+02 -4.405536235661e+03 1.521155047923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85939 0.94203 0.89373 0.98729 1.22951 1.23176 0.17028 0.41015 0.45715 1.13253 0.85914 0.97578 0.86333 1.31179 1.04506 1.01997 0.43809 0.23304 0.35462 1.15982 0.83028 0.89525 0.74787 0.92431 1.10130 0.88184 -0.12089 0.29182 0.28694 1.17431 0.81376 0.75002 0.49922 0.90938 0.91197 0.79699 -0.14645 -0.03223 0.21060 1.17436 0.81383 0.75644 0.44232 0.90828 0.91940 0.77816 -0.32968 -0.08364 0.19315 1.17443 0.81386 0.77161 0.32318 0.72927 0.95234 0.84893 -0.08791 -0.00904 0.20126 1.17437 0.81402 0.75245 0.55628 0.94227 0.90477 0.76903 0.19794 0.10046 0.24084 1.17437 0.81397 0.75276 0.54491 0.95298 0.89932 0.76270 0.16463 0.05291 0.23194 1.17438 0.81401 0.75294 0.55297 0.93203 0.91484 0.76538 0.16944 0.10369 0.24091 1.17434 0.81408 0.75110 0.55141 0.94063 0.91511 0.77588 0.06488 0.11681 0.23973 1.17440 0.81412 0.75311 0.54209 0.90792 0.93648 0.76395 -0.03262 0.13016 0.23909 1.17441 0.81413 0.75477 0.53178 0.91061 0.93379 0.75960 -0.03262 0.15110 0.23873 1.17441 0.81415 0.75513 0.52936 0.92053 0.92397 0.76038 0.05104 0.07050 0.23776 1.17433 0.81391 0.75467 0.46626 0.89847 0.89495 0.82321 -0.10269 -0.09258 0.15814 1.17460 0.81384 0.80366 0.24298 0.84624 0.84641 0.75615 0.09517 0.09025 0.15544 1.17443 0.81403 0.76122 0.53529 0.91490 0.91979 0.76169 -0.00958 0.17324 0.20179 1.17443 0.81396 0.76565 0.56406 0.92802 0.87460 0.77198 0.14688 0.17155 0.19632 1.17440 0.81415 0.75752 0.50977 0.94141 0.88681 0.78625 0.11332 0.00292 0.19491 1.17447 0.81417 0.77359 0.49887 0.90895 0.89426 0.76466 0.12105 0.16892 0.20158 0.51521 0.24429 0.51516 0.23353 0.51552 0.24438 0.50656 0.19109 0.51522 0.25347 0.51564 0.25246 0.51572 0.25387 0.50898 0.21198 0.51444 0.21879 0.51255 0.24790 0.51525 0.23505 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 O O N 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 -0.313573 -0.233341 0.001459 0.112444 0.427403 0.282062 -0.452443 -0.350494 -0.420584 -0.343973 -0.228696 -0.236320 -0.237226 0.211317 0.175250 -0.246788 -0.407430 -0.181469 -0.320532 0.240507 0.251306 0.240105 0.302344 0.231306 0.231901 0.230406 0.279034 0.266770 0.239556 0.249701 0.00000 -3.02430087e-02 -1.08765069e-01 1.05957950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0769 -0.2765 0.2693 0.3935 -80.6994 -107.9023 -115.2998 -3.8576 4.6312 -0.2958 20.6011 -6.6018 -13.9992 -3.8576 4.6312 -0.2958 52.8336 0.3654 -14.9427 -45.7333 -19.4354 12.4489 5.6972 -1.6296 -8.0738 13.7902 -5346.4006 -1539.9159 -283.8917 -49.1710 10.3789 -42.2846 190.9013 -136.3707 232.6613 -1322.2051 -1241.7376 -336.9082 29.1359 -19.9133 -11.1742 0 -820.4420788 8.176E-9 1.833E-5 15.3163955,-4.9082962,-10.4080993,-2.8679989,3.4431912,-0.2198855 C01 [X(C16H11N1O2)] -0.030243 -0.1087651 0.1059579 @ 0.000072458 -0.000036331 0.000038031 0.000026287 -0.000021206 0.000007999 0.000007032 0.000002270 0.000005163 0.000033790 0.000011934 -0.000000867 -0.000025865 -0.000009313 0.000008214 -0.000044407 -0.000009130 -0.000011790 0.000000672 0.000010934 -0.000014659 -0.000000005 -0.000009081 0.000000576 0.000002022 -0.000008688 -0.000002654 -0.000007008 -0.000032530 -0.000008637 0.000011500 -0.000000780 0.000001029 -0.000009857 0.000006268 -0.000003413 0.000005993 0.000005544 -0.000007709 0.000011371 -0.000018832 0.000015054 -0.000068230 0.000076258 -0.000040074 0.000015859 0.000013453 0.000000160 -0.000005268 0.000000977 -0.000009153 -0.000010789 -0.000011780 0.000007899 -0.000000653 0.000016464 0.000003972 0.000000372 -0.000006382 0.000000055 0.000001192 0.000003315 0.000002939 -0.000000935 0.000000031 -0.000003484 -0.000003437 0.000012723 0.000011363 -0.000006797 0.000001523 0.000000657 0.000002187 -0.000002864 -0.000002800 -0.000003991 -0.000005109 -0.000003730 -0.000005142 0.000002369 0.000004458 -0.000000277 0.000001109 -0.000003053 0.000002356 0.000004428 0.000001099 -0.000000431 0.000002426 0.000003353 238.17669999999987 AuxInfo=1/0/N:13,12,11,18,9,7,16,8,10,19,17,5,14,4,6,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:30OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;;s1s2s14;s14;s3s14;s16;s3s18;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000251840 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:13,12,11,18,9,7,16,8,10,19,17,5,14,4,6,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:30OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;;s1s2s14;s14;s3s14;s16;s3s18;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18020.inp" -scrdir="/scratch/" chk=000251840-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 000251840 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000108 0.000037 0.098801 0.031462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.327169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.5059224122 212 500 212 65 65 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 30 30 30 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 0 238.17669999999987 AuxInfo=1/0/N:13,12,11,18,9,7,16,8,10,19,17,5,14,4,6,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:30OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;;s1s2s14;s14;s3s14;s16;s3s18;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358626 0.000000 4.135910 4.877261 0.000000 2.393482 4.357073 6.040790 0.000000 3.727947 5.375163 7.485672 1.448451 0.000000 1.428277 2.958012 5.535714 1.440679 2.474404 0.000000 4.252141 5.319783 8.296732 2.490492 1.434211 2.828218 0.000000 2.783500 5.079250 5.473433 1.432917 2.484735 2.525342 3.793221 0.000000 4.874381 6.726561 8.260828 2.481547 1.434230 3.783470 2.504544 2.838118 0.000000 2.504758 2.892933 6.584320 2.484010 2.861629 1.397972 2.460747 3.804977 4.295727 0.000000 3.782942 4.272154 7.908679 2.854591 2.454862 2.435197 1.394417 4.287155 3.773728 1.429740 0.000000 4.180480 6.465933 6.500670 2.457737 2.849565 3.792951 4.283658 1.397109 2.448425 4.941624 5.122222 0.000000 5.056805 7.186545 7.846750 2.851142 2.462661 4.290966 3.779491 2.454734 1.396050 5.143365 4.917517 1.430463 0.000000 2.381074 2.429829 2.450587 4.732225 6.104486 3.762702 6.581279 4.752999 7.193104 4.502146 5.912083 6.077650 7.187284 0.000000 1.404798 1.252634 3.825666 3.736182 4.977059 2.519452 5.253824 4.165379 6.209192 3.049144 4.472499 5.560331 6.452462 1.491383 0.000000 3.691172 2.877767 2.845368 6.074422 7.404954 4.988765 7.750562 6.158541 8.549443 5.499396 6.928417 7.482821 8.587705 1.419054 2.496996 0.000000 2.773660 3.716707 1.363610 4.767350 6.209359 4.179273 6.958823 4.370989 7.079122 5.224383 6.545730 5.538830 6.806428 1.420812 2.565492 2.438700 0.000000 4.814829 4.284100 2.451163 7.141390 8.531457 6.192323 9.001463 7.003384 9.578800 6.830248 8.257569 8.240195 9.458068 2.435325 3.788528 1.408506 2.774970 0.000000 4.945882 5.070501 1.367907 7.080198 8.519496 6.373856 9.194631 6.667673 9.404863 7.249017 8.640825 7.768955 9.085845 2.772824 4.264120 2.428505 2.333719 1.415504 0.000000 5.347590 6.338480 9.377332 3.478861 2.186844 3.924123 1.095905 4.668386 2.730863 3.456088 2.167984 4.918005 4.121453 7.675347 6.335556 8.832046 8.044959 10.092839 10.288728 0.000000 2.423108 4.752642 4.417695 2.182794 3.471449 2.758449 4.669191 1.092831 3.930935 4.151039 4.925170 2.166750 3.448925 3.956494 3.670096 5.354313 3.385430 6.073538 5.640123 5.621547 0.000000 5.850574 7.550827 9.345087 3.470173 2.182863 4.654403 2.724033 3.934510 1.096405 4.925098 4.112191 3.447499 2.168589 8.202363 7.142549 9.536403 8.147844 10.607654 10.475462 2.490446 5.027321 0.000000 2.779218 2.211393 6.554458 3.471229 3.951171 2.166823 3.443749 4.689462 5.385290 1.089599 2.193155 5.914120 6.208488 4.264221 2.785870 5.027027 5.235957 6.412512 7.025740 4.351494 4.855166 5.997109 0.000000 4.672150 4.704019 8.755417 3.949430 3.450762 3.417993 2.164479 5.382085 4.665413 2.176060 1.094977 6.193407 5.896108 6.625974 5.147207 7.505918 7.396941 8.878054 9.388054 2.504681 6.001700 4.820837 2.503711 0.000000 4.822428 7.156257 6.436805 3.450382 3.944883 4.684009 5.379002 2.162789 3.435314 5.919082 6.193107 1.095363 2.189649 6.423982 6.141057 7.805357 5.665612 8.398223 7.755997 5.995433 2.497443 4.346695 6.842420 7.271478 0.000000 6.122094 8.276393 8.681775 3.946439 3.456601 5.386334 4.667494 3.440622 2.165766 6.213421 5.893858 2.190430 1.095369 8.193539 7.519617 9.598296 7.720106 10.411994 9.958077 4.825619 4.346557 2.503987 7.285919 6.822841 2.514184 0.000000 4.048807 2.546112 3.939848 6.405772 7.633364 5.167420 7.782643 6.708109 8.877243 5.403857 6.806542 8.076503 9.072308 2.172765 2.678323 1.094754 3.430022 2.194975 3.438814 8.831404 6.021334 9.803938 4.744132 7.240346 8.508636 10.119604 0.000000 2.445067 4.060858 2.091723 4.002896 5.437677 3.700969 6.337308 3.414845 6.179463 4.919835 6.120624 4.510827 5.807969 2.187870 2.813473 3.437439 1.093308 3.867895 3.309467 7.397010 2.397465 7.261990 5.154498 7.062588 4.607493 6.689630 4.344024 0.000000 5.809310 4.973141 3.428306 8.164400 9.533404 7.150938 9.930722 8.076467 10.617404 7.679566 9.108213 9.322661 10.530245 3.438575 4.679276 2.185016 3.868182 1.094007 2.181829 11.014498 7.156803 11.633632 7.158841 9.654421 9.482347 11.491177 2.554804 4.960680 0.000000 6.000651 6.153160 2.090652 8.065553 9.510963 7.427837 10.238838 7.548656 10.332282 8.334777 9.719872 8.565938 9.923832 3.868080 5.359460 3.431699 3.306546 2.190419 1.095878 11.330349 6.489390 11.413937 8.120297 10.478321 8.445288 10.744654 4.365414 4.175681 2.529323 0.000000 C16H11NO2 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 0 238.17669999999987 AuxInfo=1/0/N:13,12,11,18,9,7,16,8,10,19,17,5,14,4,6,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:30OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;;s1s2s14;s14;s3s14;s16;s3s18;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8143387 0.2054737 0.1646302 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= 9316 NPrTT= 48637 LenC2= 8125 LenP2D= 26700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.24D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -820.174426825555 -820.245849232635 -0.071422407079 -820.264530808385 -0.018681575751 -820.064978745546 0.199552062839 -820.425497213734 -0.360518468187 -820.438707745176 -0.013210531442 -820.441917519970 -0.003209774794 -820.442159454339 -0.000241934369 -820.442204190159 -0.000044735819 -820.442210372023 -0.000006181865 -820.442103603537 0.000106768487 -820.442103341364 0.000000262172 -820.442104000342 -0.000000658978 -820.442104103803 -0.000000103461 -820.442104125245 -0.000000021442 -820.442104126137 -0.000000000892 -820.442104126230 -0.000000000093 -820.442104126256 -0.000000000026 -820.442104126267 -0.000000000011 -820.442104126 19 8.164329773250e+02 -4.405535731186e+03 1.521154727323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735088. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 7.33D+02 1.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.82D+02 3.84D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.23D+00 9.51D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 1.09D-03 3.35D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 1.86D-07 3.46D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 1.78D-11 3.47D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 2.83D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.012 1.731 222.770 3.421 0.544 71.330 521.176 8.810 531.380 9.827 5.765 108.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1961.400S Thu Feb 8 14:14:08 2018 -18.83271 -18.77883 -14.01701 -10.05317 -9.98225 -9.95746 -9.95710 -9.94978 -9.94344 -9.93598 -9.92927 -9.92692 -9.91636 -9.91427 -9.91400 -9.91394 -9.91376 -9.91346 -9.91294 -1.03050 -0.95884 -0.88328 -0.80493 -0.76274 -0.75358 -0.72713 -0.70923 -0.68257 -0.66556 -0.62733 -0.59543 -0.58079 -0.56823 -0.56155 -0.52021 -0.49923 -0.47326 -0.47155 -0.45643 -0.45037 -0.43845 -0.42618 -0.41883 -0.41378 -0.40194 -0.38900 -0.38326 -0.37479 -0.37238 -0.36319 -0.35814 -0.35184 -0.34746 -0.32831 -0.32016 -0.30982 -0.30051 -0.29307 -0.27647 -0.26166 -0.25105 -0.24807 -0.23114 -0.21628 -0.19935 -0.11075 -0.07634 -0.07552 -0.05004 -0.02550 -0.00632 0.04187 0.04674 0.07924 0.08682 0.10050 0.10650 0.11532 0.11909 0.12366 0.12781 0.12831 0.13523 0.14347 0.15538 0.16079 0.17002 0.18454 0.19581 0.20090 0.21415 0.21700 0.22085 0.22597 0.22949 0.23931 0.24603 0.25606 0.25827 0.25964 0.27287 0.28047 0.28682 0.29550 0.30902 0.31634 0.32032 0.32222 0.32485 0.33206 0.33852 0.34546 0.34638 0.34831 0.35365 0.36190 0.36810 0.37387 0.37518 0.38023 0.38426 0.38862 0.39040 0.39430 0.40068 0.40476 0.41574 0.41758 0.42385 0.42953 0.43729 0.43904 0.45251 0.45776 0.47513 0.48531 0.48860 0.49268 0.54549 0.55108 0.55885 0.57085 0.57786 0.58446 0.59872 0.61151 0.61572 0.62440 0.62773 0.64614 0.64818 0.65982 0.70122 0.70915 0.72389 0.72839 0.76974 0.77788 0.80049 0.81745 0.84012 0.84885 0.88335 0.89516 0.90904 0.91798 0.92298 0.95024 0.95459 0.97620 0.98950 1.00449 1.00875 1.03441 1.05990 1.08564 1.10919 1.12078 1.14551 1.17685 1.18956 1.21081 1.22326 1.26725 1.28302 1.30939 1.35664 1.39353 1.43953 1.45574 1.49317 1.67917 1.74030 22.24647 22.29510 22.44720 22.46693 22.53942 22.55634 22.56625 22.58182 22.60588 22.63499 22.65142 22.68381 22.70473 22.71173 22.75742 22.78460 31.50189 41.50525 41.53791 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 O O N 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 -0.313576 -0.233348 0.001386 0.112379 0.427522 0.282035 -0.452487 -0.350563 -0.420646 -0.344002 -0.228703 -0.236295 -0.237216 0.211324 0.175271 -0.246739 -0.407477 -0.181517 -0.320452 0.240529 0.251358 0.240124 0.302353 0.231327 0.231913 0.230403 0.279002 0.266834 0.239572 0.249687 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 O O N C C C C C C C C C C C C C C C C -0.313576 -0.233348 0.001386 0.112379 0.427522 0.282035 -0.211958 -0.099204 -0.180522 -0.041649 0.002625 -0.004382 -0.006813 0.211324 0.175271 0.032262 -0.140643 0.058055 -0.070765 0.00000 2.49184854e-02 -1.34645904e-01 -7.24949096e-02 2.94012118e+02 1.73092793e+00 2.22770214e+02 3.42081719e+00 5.43936876e-01 7.13299264e+01 0.0004 0.0006 0.0007 3.6340 8.0136 8.6881 15.1480 39.1286 58.1127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9001 39.0427 58.0960 70.8949 133.7991 169.6887 176.8001 187.4555 224.6103 275.0434 308.3084 373.9904 406.8648 418.0265 430.4271 457.3531 469.3250 504.2368 516.3594 567.8067 583.3536 611.4455 636.5639 680.4794 686.1111 716.4958 726.1373 748.4994 776.5138 785.0067 790.4783 815.3432 832.6958 864.4808 882.7527 924.1779 933.4562 964.2230 967.7267 983.3785 986.1609 996.7904 1005.5298 1007.4112 1022.0774 1031.2896 1060.9096 1089.2631 1109.3263 1145.6005 1171.8280 1181.4781 1196.9330 1209.9933 1236.5836 1245.9795 1263.7241 1312.6965 1326.1642 1375.5437 1403.4706 1409.0734 1422.2923 1440.7585 1449.7643 1454.0615 1513.3443 1549.8437 1577.0253 1584.6026 1597.4351 1619.5934 1637.8048 3125.4145 3131.8228 3138.0524 3139.6049 3155.6990 3157.4266 3158.8974 3167.8747 3176.3214 3179.3590 3213.7524 5.7807 5.0636 6.3556 6.4495 4.8524 4.8721 4.1515 5.3001 7.2270 4.5117 7.7808 2.9032 5.1503 3.4320 4.3830 6.6111 3.3233 7.4703 7.3348 3.3494 8.2331 7.6516 3.4490 6.8945 7.3997 1.8129 7.4131 1.3442 6.9525 2.0810 5.3688 1.5233 1.7114 5.4570 1.6528 1.3940 1.4000 1.4865 1.3759 5.8014 1.3793 1.3424 1.4201 3.8945 3.1239 2.5575 2.5987 2.6002 1.6202 1.5075 1.0903 1.3713 1.3446 1.9867 1.9528 2.8616 1.6682 11.0741 1.2598 2.1102 3.6485 2.1625 4.5324 2.7345 2.3664 2.2021 3.8432 5.8860 7.1446 6.1389 5.6709 10.9022 7.3079 1.0864 1.0874 1.0888 1.0903 1.0915 1.0968 1.0966 1.0923 1.1001 1.0963 1.0940 0.0008 0.0045 0.0126 0.0191 0.0512 0.0827 0.0765 0.1097 0.2148 0.2011 0.4358 0.2392 0.5023 0.3534 0.4784 0.8148 0.4313 1.1191 1.1522 0.6362 1.6507 1.6855 0.8234 1.8810 2.0523 0.5483 2.3030 0.4437 2.4700 0.7556 1.9765 0.5966 0.6992 2.4028 0.7588 0.7015 0.7187 0.8143 0.7592 3.3054 0.7903 0.7858 0.8460 2.3287 1.9227 1.6026 1.7233 1.8177 1.1747 1.1657 0.8821 1.1278 1.1350 1.7138 1.7594 2.6175 1.5697 11.2432 1.3054 2.3524 4.2341 2.5297 5.4020 3.3444 2.9304 2.7431 5.1858 8.3300 10.4691 9.0820 8.5261 16.8490 11.5496 6.2524 6.2840 6.3170 6.3323 6.4040 6.4424 6.4469 6.4583 6.5395 6.5291 6.6572 0.1570 2.5012 1.1607 0.9274 0.0877 2.4587 2.2558 1.0182 0.6772 0.7544 19.2222 0.4343 3.0176 8.2984 0.1762 0.9598 0.0479 0.9233 0.1185 10.9026 7.4413 1.6332 0.5993 2.3059 8.1446 49.6856 6.1756 1.3015 2.5273 62.6130 10.1294 87.5189 23.2715 1.4658 7.8144 0.6313 1.9136 1.0571 1.2712 44.1728 7.4776 0.1855 1.2768 8.3821 33.0883 2.8053 190.0936 256.7623 8.3039 32.9672 7.9866 79.3720 15.6755 126.6186 45.3546 256.0667 1.1664 2.1890 0.8536 34.3271 21.2783 15.7688 2.8338 4.6089 9.3366 13.1100 18.9284 1.4452 27.5894 14.1177 9.4297 191.2777 17.1859 1.1162 2.0992 10.0036 13.5010 8.5498 29.5742 32.9600 13.2106 14.5289 13.7361 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