Gaussian 09 GINC-KIMIK2032 CBGUSER 000170658 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19888.inp" -scrdir="/scratch/" chk=000170658.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170658 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 16 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 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 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 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 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 10 4 5 10 15 4 6 8 16 17 18 7 9 19 7 11 20 21 22 23 12 24 25 26 27 28 13 14 29 30 31 32 33 34 1.2266 1.5306 1.5447 1.5009 1.099 1.5433 1.521 1.5343 1.0982 1.0977 1.0981 1.5117 1.5059 1.097 1.3466 1.5042 1.0883 1.0954 1.0951 1.0951 1.3464 1.0895 1.1036 1.0948 1.0953 1.094 1.5026 1.5064 1.0949 1.0946 1.0948 1.0953 1.096 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 4 4 4 5 5 10 4 4 4 6 6 8 2 2 2 3 3 17 2 2 2 7 7 9 3 3 7 5 5 6 3 3 3 21 21 22 5 5 12 1 1 2 6 6 6 26 26 27 9 9 13 12 12 12 29 29 30 12 12 12 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 10 15 10 15 15 6 8 16 8 16 16 3 17 18 17 18 18 7 9 19 9 19 19 7 11 11 6 20 20 21 22 23 22 23 23 12 24 24 2 25 25 26 27 28 27 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 111.0985 110.8035 108.4501 112.7129 108.5495 104.9352 112.5631 110.4116 106.8575 110.8754 108.3912 107.5108 111.3629 110.7692 110.2603 109.8323 108.9633 105.4735 110.4706 114.3236 105.2296 109.3928 107.9446 109.2279 122.4631 116.7592 120.7567 124.7063 116.2506 119.0389 110.808 111.8712 111.2189 107.9919 107.0248 107.7222 128.3516 115.6096 116.0202 123.4497 120.7508 115.7935 110.2822 112.1249 110.7736 107.4003 108.6497 107.4668 125.5013 120.2954 114.2032 111.5583 110.4705 110.399 107.7952 107.7829 108.7282 109.8054 109.6949 115.1012 107.9797 107.7467 106.2419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 6 6 6 8 8 8 16 16 16 4 4 8 8 16 16 4 4 4 6 6 6 16 16 16 2 2 9 9 19 19 2 2 7 7 19 19 3 3 11 11 3 3 3 7 7 7 5 5 24 24 9 9 9 14 14 14 9 9 9 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 17 18 3 17 18 3 17 18 7 9 19 7 9 19 7 9 19 1 25 1 25 1 25 2 17 18 2 17 18 2 17 18 7 11 7 11 7 11 21 22 23 21 22 23 21 22 23 6 20 6 20 6 20 12 24 12 24 12 24 5 20 5 20 26 27 28 26 27 28 13 14 13 14 29 30 31 29 30 31 32 33 34 32 33 34 -60.9111 176.544 60.1755 172.9806 50.4356 -65.9328 58.3103 -64.2346 179.3969 47.381 -76.5148 163.6423 172.4239 48.528 -71.3148 -71.7808 164.3233 44.4805 3.0841 -176.0228 -122.1194 58.7737 119.9388 -59.1681 41.553 164.6354 -80.2888 -82.9427 40.1398 155.2155 160.4279 -76.4897 38.586 -11.6862 166.6595 112.554 -69.1003 -129.6608 48.6848 -52.7836 67.7877 -171.7004 -178.2403 -57.669 62.8429 63.4393 -175.9894 -55.4775 -17.8231 162.9388 108.8682 -70.3699 -132.3819 48.38 -148.939 32.7047 86.5896 -91.7666 -31.3605 150.2833 -0.1646 179.0538 -178.4456 0.7728 -53.8733 -173.5038 66.4455 124.5024 4.8719 -115.1788 179.9946 -0.0232 -1.6549 178.3273 -0.7703 119.1131 -120.5904 179.2466 -60.87 59.4264 112.4379 -129.0476 -9.329 -67.578 50.9366 170.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7286 LenP2D= 24411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.33D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00159 0.00291 0.00395 0.00599 0.00648 0.00709 0.00722 0.01107 0.01200 0.01307 0.01582 0.01593 0.02883 0.02906 0.03247 0.03965 0.04393 0.04584 0.04836 0.04999 0.05311 0.05417 0.05527 0.05623 0.05786 0.06006 0.06360 0.06852 0.07049 0.07088 0.07149 0.07234 0.07329 0.08034 0.08637 0.12523 0.14847 0.15559 0.15675 0.15975 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16017 0.16081 0.16146 0.16161 0.16221 0.16534 0.17129 0.18817 0.21517 0.21821 0.22259 0.24559 0.24947 0.26190 0.27268 0.28378 0.29189 0.29567 0.30476 0.31111 0.31507 0.31918 0.32102 0.32999 0.33124 0.33462 0.33831 0.33903 0.33977 0.33994 0.34127 0.34185 0.34195 0.34202 0.34220 0.34241 0.34252 0.34264 0.34291 0.34322 0.34460 0.34860 0.34989 0.35687 0.38417 0.54218 0.60540 0.91541 RFO step: Lambda=-3.72885125D-08. 1 2 0.00095504 0.00000077 0.00000072 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 R33 R34 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 A62 A63 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 2.37057 2.91104 2.95866 2.87588 2.10776 2.93043 2.89614 2.94041 2.10042 2.08875 2.09085 2.88304 2.88521 2.09455 2.57704 2.86946 2.07753 2.08912 2.08934 2.08762 2.58029 2.07906 2.12164 2.09455 2.08595 2.09297 2.87453 2.87089 2.08525 2.09465 2.09433 2.09441 2.09391 2.08277 1.94995 1.98704 1.89551 1.92883 1.85755 1.83648 1.94408 1.95005 1.88113 1.95034 1.87210 1.86106 1.93899 1.91747 1.90158 1.92972 1.91735 1.85677 1.91752 1.95532 1.88504 1.92033 1.88549 1.89839 2.13365 2.03554 2.11394 2.19145 2.01066 2.08030 1.92564 1.94198 1.94828 1.88717 1.88137 1.87693 2.23417 1.99598 2.05286 2.18705 2.10027 1.99551 1.93629 1.94904 1.94944 1.88516 1.86008 1.88001 2.10296 2.18476 1.99546 1.95239 1.93783 1.93661 1.88755 1.88570 1.86028 1.92760 1.92787 1.98203 1.85767 1.88349 1.88015 -1.08621 3.05611 1.02840 2.99689 0.85603 -1.17169 0.95738 -1.18348 3.07199 0.76960 -1.37049 2.82232 3.00124 0.86115 -1.22922 -1.29678 2.84632 0.75595 -0.21241 2.95786 -2.42358 0.74669 1.86110 -1.25181 0.80559 2.93936 -1.29974 -1.38938 0.74438 2.78847 2.85471 -1.29471 0.74938 -0.28365 2.84667 1.91116 -1.24171 -2.33823 0.79208 -1.02780 1.06690 -3.11931 3.06387 -1.12462 0.97235 1.02340 3.11810 -1.06812 -0.24706 2.93753 1.91358 -1.18502 -2.29950 0.88508 -2.10441 1.05847 2.04029 -1.08002 -0.02187 3.14101 0.00604 3.10307 -3.12378 -0.02675 -1.01010 -3.11414 1.06246 2.12035 0.01631 -2.09028 -3.13746 0.00989 -0.01776 3.12959 0.00800 2.11845 -2.09924 -3.13876 -1.02831 1.03719 2.10368 -2.12917 -0.01481 -1.03247 1.01786 3.13222 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00009 0.00025 -0.00010 -0.00002 0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00003 -0.00016 -0.00016 0.00001 -0.00001 -0.00005 0.00000 -0.00001 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-0.00014 -0.00004 -0.00025 -0.00007 0.00003 -0.00018 0.00005 0.00042 0.00013 0.00051 0.00013 0.00050 -0.00015 -0.00013 -0.00016 -0.00026 -0.00024 -0.00027 -0.00025 -0.00023 -0.00026 0.00035 0.00004 0.00036 0.00006 0.00066 0.00036 0.00081 0.00065 0.00070 0.00055 0.00044 0.00028 -0.00019 0.00013 -0.00058 -0.00026 0.00053 0.00049 0.00055 0.00090 0.00086 0.00092 0.00003 -0.00018 0.00019 -0.00002 -0.00267 -0.00276 -0.00268 -0.00249 -0.00257 -0.00250 -0.00128 -0.00118 -0.00127 -0.00148 -0.00138 -0.00147 2.37055 2.91090 2.95907 2.87580 2.10774 2.93053 2.89610 2.94038 2.10040 2.08876 2.09085 2.88287 2.88509 2.09456 2.57702 2.86942 2.07755 2.08912 2.08933 2.08764 2.58026 2.07908 2.12164 2.09452 2.08594 2.09299 2.87450 2.87091 2.08525 2.09462 2.09427 2.09439 2.09393 2.08278 1.94996 1.98719 1.89560 1.92868 1.85741 1.83650 1.94412 1.95005 1.88106 1.95042 1.87206 1.86103 1.93905 1.91758 1.90166 1.92961 1.91731 1.85668 1.91756 1.95521 1.88474 1.92053 1.88555 1.89852 2.13364 2.03546 2.11404 2.19154 2.01063 2.08025 1.92567 1.94204 1.94832 1.88715 1.88134 1.87686 2.23430 1.99583 2.05288 2.18712 2.10026 1.99545 1.93628 1.94910 1.94942 1.88517 1.86011 1.87995 2.10311 2.18452 1.99555 1.95235 1.93777 1.93657 1.88754 1.88575 1.86040 1.92764 1.92796 1.98200 1.85769 1.88348 1.88005 -1.08596 3.05640 1.02869 2.99719 0.85637 -1.17134 0.95752 -1.18331 3.07217 0.76926 -1.37103 2.82190 3.00100 0.86071 -1.22955 -1.29715 2.84575 0.75550 -0.21075 2.95947 -2.42193 0.74829 1.86297 -1.25000 0.80558 2.93944 -1.29986 -1.38952 0.74434 2.78822 2.85465 -1.29468 0.74921 -0.28360 2.84709 1.91130 -1.24120 -2.33811 0.79258 -1.02795 1.06677 -3.11948 3.06361 -1.12486 0.97208 1.02315 3.11787 -1.06838 -0.24670 2.93757 1.91395 -1.18496 -2.29884 0.88544 -2.10360 1.05912 2.04099 -1.07947 -0.02142 3.14130 0.00584 3.10320 -3.12436 -0.02701 -1.00956 -3.11365 1.06301 2.12126 0.01717 -2.08936 -3.13743 0.00971 -0.01757 3.12958 0.00532 2.11569 -2.10192 -3.14125 -1.03088 1.03469 2.10240 -2.13035 -0.01608 -1.03395 1.01649 3.13076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.004710 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.691040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 10 4 5 10 15 4 6 8 16 17 18 7 9 19 7 11 20 21 22 23 12 24 25 26 27 28 13 14 29 30 31 32 33 34 1.2545 1.5405 1.5657 1.5219 1.1154 1.5507 1.5326 1.556 1.1115 1.1053 1.1064 1.5256 1.5268 1.1084 1.3637 1.5185 1.0994 1.1055 1.1056 1.1047 1.3654 1.1002 1.1227 1.1084 1.1038 1.1076 1.5211 1.5192 1.1035 1.1084 1.1083 1.1083 1.108 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 4 4 4 5 5 10 4 4 4 6 6 8 2 2 2 3 3 17 2 2 2 7 7 9 3 3 7 5 5 6 3 3 3 21 21 22 5 5 12 1 1 2 6 6 6 26 26 27 9 9 13 12 12 12 29 29 30 12 12 12 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 10 15 10 15 15 6 8 16 8 16 16 3 17 18 17 18 18 7 9 19 9 19 19 7 11 11 6 20 20 21 22 23 22 23 23 12 24 24 2 25 25 26 27 28 27 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 111.7237 113.849 108.605 110.5136 106.4299 105.2228 111.3876 111.7298 107.7806 111.7464 107.2632 106.6309 111.0957 109.8628 108.9528 110.565 109.8559 106.385 109.8658 112.0318 108.005 110.0271 108.0305 108.7697 122.2492 116.6279 121.1197 125.5607 115.2024 119.1923 110.3309 111.2675 111.6285 108.1271 107.7945 107.5403 128.0083 114.3611 117.62 125.3088 120.3367 114.3342 110.9412 111.672 111.6947 108.0115 106.5745 107.7169 120.4906 125.1774 114.3312 111.8637 111.0297 110.9598 108.1487 108.0424 106.5861 110.4432 110.4587 113.5622 106.4369 107.9159 107.7248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 6 6 6 8 8 8 16 16 16 4 4 8 8 16 16 4 4 4 6 6 6 16 16 16 2 2 9 9 19 19 2 2 7 7 19 19 3 3 11 11 3 3 3 7 7 7 5 5 24 24 9 9 9 14 14 14 9 9 9 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 3 17 18 3 17 18 3 17 18 7 9 19 7 9 19 7 9 19 1 25 1 25 1 25 2 17 18 2 17 18 2 17 18 7 11 7 11 7 11 21 22 23 21 22 23 21 22 23 6 20 6 20 6 20 12 24 12 24 12 24 5 20 5 20 26 27 28 26 27 28 13 14 13 14 29 30 31 29 30 31 32 33 34 32 33 -62.2352 175.1025 58.923 171.7091 49.0468 -67.1327 54.8541 -67.8082 176.0123 44.0947 -78.5232 161.7073 171.9581 49.3402 -70.4294 -74.3 163.082 43.3125 -12.1703 169.4727 -138.8606 42.7823 106.6333 -71.7237 46.1569 168.4127 -74.4696 -79.6058 42.65 159.7678 163.5629 -74.1813 42.9365 -16.2518 163.102 109.5016 -71.1446 -133.9708 45.383 -58.8883 61.1291 -178.7235 175.5467 -64.4359 55.7115 58.6364 178.6538 -61.1988 -14.1552 168.308 109.6403 -67.8965 -131.7519 50.7113 -120.5739 60.6458 116.8998 -61.8805 -1.2529 179.9668 0.3458 177.7928 -178.9794 -1.5324 -57.8743 -178.4272 60.8744 121.4873 0.9344 -119.764 -179.7635 0.5664 -1.0175 179.3124 0.4581 121.3783 -120.2776 -179.8378 -58.9176 59.4265 120.5318 -121.9927 -0.8487 -59.1563 58.3192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405609 0.000000 4.281450 2.538748 0.000000 2.751734 1.530560 1.543285 0.000000 3.510052 1.544661 3.023998 2.535879 0.000000 5.024479 2.866049 1.520968 2.548801 2.533137 0.000000 4.731141 2.510895 2.515033 2.862362 1.511727 1.346603 0.000000 4.942056 3.247123 1.534256 2.527304 4.010324 2.516018 3.518829 0.000000 3.622061 2.563199 3.923749 3.222467 1.505919 3.461244 2.462706 5.181135 0.000000 1.226614 1.500926 3.864206 2.495436 2.535568 4.334015 3.853310 4.487852 2.969107 0.000000 6.503302 4.361278 2.576029 3.917384 3.909818 1.504155 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0.23563 1.17443 0.81404 0.75412 0.37201 0.90901 0.79898 0.85704 -0.03365 0.11386 -0.11339 1.17418 0.81429 0.72694 0.71254 0.90758 0.92967 0.90793 0.19823 0.22813 0.19147 1.17417 0.81427 0.72579 0.71760 0.93155 0.91419 0.90115 0.24800 0.20939 0.17623 0.51531 0.23842 0.52040 0.26342 0.51538 0.25915 0.51820 0.23632 0.52057 0.26386 0.52104 0.25586 0.51549 0.26011 0.51557 0.26338 0.51658 0.26068 0.52062 0.23345 0.52004 0.30727 0.51343 0.26393 0.51469 0.25529 0.51410 0.25780 0.51415 0.25110 0.51264 0.26630 0.51212 0.26614 0.51239 0.26183 0.51264 0.26689 0.51916 0.24030 0.0728 -2.7428 1.4791 3.1171 -79.3252 -97.0445 -83.9211 1.8963 -1.5143 4.3564 7.4384 -10.2809 2.8425 1.8963 -1.5143 4.3564 -12.4539 -38.5365 -2.2486 4.1854 1.1288 -4.5945 -2.0541 10.4254 15.2729 0.3165 -2724.0512 -1563.0471 -374.3757 -1.0768 -9.6783 19.8609 44.4652 -3.1470 9.3548 -679.0000 -525.5888 -293.3478 5.4756 -4.6991 -7.0405 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469115 0.000000 4.417946 2.548982 0.000000 2.906667 1.540454 1.550716 0.000000 3.643399 1.565654 3.069253 2.570924 0.000000 5.174346 2.890999 1.532570 2.546930 2.570446 0.000000 4.871556 2.530263 2.537501 2.863989 1.525637 1.363709 0.000000 5.003393 3.254889 1.555997 2.571479 4.034798 2.556743 3.546689 0.000000 3.781369 2.564321 4.003767 3.252884 1.526786 3.526018 2.500812 5.244667 0.000000 1.254452 1.521852 3.921924 2.566086 2.537172 4.379989 3.871855 4.539014 2.922976 0.000000 6.668481 4.402908 2.596247 3.924159 3.958801 1.518454 2.511140 3.231921 4.785902 5.898043 0.000000 4.479557 3.685598 5.356153 4.560529 2.600562 4.773937 3.599986 6.543768 1.365432 3.655087 5.936753 0.000000 5.240217 4.909303 6.391717 5.527571 3.973595 5.874847 4.826005 7.715565 2.507188 4.700834 6.936890 1.521135 0.000000 5.146989 4.305837 6.225010 5.500441 3.181082 5.530194 4.215996 7.190200 2.561747 4.171913 6.655648 1.519211 2.554625 0.000000 3.047527 1.115378 2.733890 2.171040 2.164069 3.087585 2.851402 2.884341 3.473648 2.109858 4.488064 4.493519 5.835579 4.826340 0.000000 5.019218 3.475597 1.111496 2.166294 3.941723 2.143648 3.296255 2.155580 4.607166 4.718677 2.722501 5.967497 6.815491 6.997467 3.794027 0.000000 2.670513 2.179856 2.197869 1.105319 3.526564 3.498596 3.926775 2.699138 4.176467 2.743889 4.772078 5.411524 6.314832 6.312380 2.555256 2.604833 0.000000 3.031656 2.168946 2.189620 1.106429 2.790371 2.915716 3.112262 3.501137 2.923785 2.868160 4.198651 4.203226 4.911976 5.380970 3.083425 2.392682 1.770843 0.000000 4.080741 2.180043 3.921663 3.488001 1.108387 3.314195 2.145436 4.610234 2.156067 2.845595 4.578098 2.724454 4.235880 2.722775 2.357874 4.888964 4.328672 3.840763 0.000000 5.807793 3.522226 3.531736 3.950855 2.228142 2.128574 1.099382 4.463500 2.882156 4.746655 2.706335 3.670880 4.841850 4.103399 3.786061 4.181034 5.022885 4.094107 2.496677 0.000000 4.943277 3.706339 2.199685 2.815639 4.770061 3.511843 4.487113 1.105515 5.873163 4.744698 4.190214 7.182257 8.278530 7.893869 3.377205 2.481767 2.497008 3.708293 5.387575 5.466739 0.000000 4.819049 2.984034 2.211688 2.847833 3.780985 2.863040 3.499571 1.105629 5.164609 4.202202 3.696225 6.362073 7.662982 6.790892 2.269680 3.092914 2.992855 3.905957 4.110515 4.376323 1.790294 0.000000 6.094396 4.218739 2.215557 3.539145 4.752806 2.799968 3.952284 1.104721 5.973551 5.580019 2.919316 7.264773 8.436951 7.883757 3.817444 2.517804 3.745238 4.356725 5.281961 4.692586 1.785786 1.782985 0.000000 3.839411 2.877306 3.798140 3.027288 2.219739 3.504721 2.823169 5.213865 1.100189 3.272328 4.689538 2.113695 2.668615 3.532631 3.920684 4.154063 3.923131 2.355529 3.109993 3.307880 5.741912 5.357555 5.931306 0.000000 2.063220 2.232633 4.777163 3.558621 2.722422 4.972704 4.202656 5.341964 3.017604 1.122726 6.466904 3.361307 4.480310 3.495985 2.588546 5.653263 3.835412 3.837587 2.613237 4.896129 5.653695 4.842305 6.331435 3.658080 0.000000 7.009993 4.953952 2.864954 4.175537 4.606342 2.176533 3.249350 3.658808 5.196719 6.388862 1.108388 6.376734 7.191502 7.279546 5.192175 2.539953 4.953988 4.242463 5.377016 3.483217 4.431213 4.363074 3.318810 4.866939 7.065987 0.000000 7.280907 4.939512 3.544941 4.709764 4.159919 2.182227 2.634764 4.207721 4.876011 6.396961 1.103835 5.851424 6.828042 6.446903 5.039403 3.750033 5.651882 4.904510 4.624664 2.357341 5.220261 4.500170 3.890713 4.894586 6.815587 1.789859 0.000000 7.131127 4.851987 2.898366 4.375659 4.617117 2.185346 3.247433 2.964789 5.647406 6.372018 1.107551 6.814286 7.908523 7.417044 4.697946 3.061978 5.064247 4.854652 5.116249 3.484272 3.915516 3.395006 2.319856 5.624709 6.950294 1.776391 1.785833 0.000000 5.169919 4.933125 6.103022 5.242588 4.153507 5.709101 4.860196 7.526307 2.629326 4.803638 6.724659 2.186701 1.103469 3.513346 5.962080 6.360262 5.997245 4.451457 4.673711 4.985587 8.017309 7.627648 8.238054 2.314723 4.833080 6.815839 6.709252 7.738569 0.000000 6.310704 5.765002 7.088543 6.389865 4.632242 6.375260 5.273561 8.426964 3.247091 5.691124 7.270714 2.180046 1.108441 2.825600 6.633989 7.491044 7.251646 5.784957 4.792154 5.060403 9.073959 8.373028 9.058950 3.448571 5.407181 7.524510 7.000177 8.272263 1.791160 0.000000 5.228837 5.359727 7.108122 6.070264 4.628017 6.734349 5.682375 8.366869 3.239997 4.833753 7.892320 2.179036 1.108269 2.828311 6.263908 7.567342 6.728774 5.477667 4.784345 5.778567 8.848725 8.252044 9.168908 3.446463 4.483948 8.167986 7.837356 8.826982 1.789817 1.777143 0.000000 5.129038 4.790771 6.951525 6.042231 3.941063 6.423658 5.154021 7.866760 3.279295 4.299432 7.636346 2.170846 2.817790 1.108315 5.300042 7.735146 6.724054 5.912784 3.461802 5.151847 8.476061 7.419280 8.643742 4.169335 3.458783 8.246592 7.494834 8.373113 3.829717 3.179263 2.638874 0.000000 6.228691 5.243648 6.934594 6.365154 3.950393 6.050192 4.704269 7.935111 3.286969 5.246921 6.996258 2.170842 2.811534 1.108049 5.737815 7.662502 7.248908 6.198700 3.479641 4.336647 8.714712 7.559195 8.531925 4.169667 4.595821 7.612631 6.619170 7.791243 3.823983 2.629024 3.174422 1.775140 0.000000 5.036359 3.887125 5.834286 5.227696 2.787282 5.118036 3.799241 6.610226 2.748512 3.912181 6.247446 2.204862 3.525925 1.102154 4.176900 6.721544 6.026276 5.329937 2.002695 3.709377 7.357345 6.085439 7.272693 3.837202 3.182690 7.000925 6.054497 6.884216 4.373218 3.842623 3.848581 1.787357 1.784970 0.000000 0.9125742 0.4457596 0.3402659 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7257 LenP2D= 24275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.49D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.391316709107 -581.523558822165 -0.132242113057 -581.677491910703 -0.153933088539 -581.028554811964 0.648937098740 -581.682828249226 -0.654273437263 -581.755995975890 -0.073167726663 -581.756434380615 -0.000438404726 -581.756523544411 -0.000089163796 -581.756526004963 -0.000002460552 -581.756633418905 -0.000107413942 -581.756633626361 -0.000000207456 -581.756633733258 -0.000000106897 -581.756633924139 -0.000000190880 -581.756633941706 -0.000000017567 -581.756633943642 -0.000000001936 -581.756633943761 -0.000000000119 -581.756633943752 0.000000000009 -581.756633943749 0.000000000003 -581.756633944 18 5.793993046747e+02 -3.176340406347e+03 1.103185802907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86476940e-02 -1.07911099e+00 5.81913472e-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 8 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 1 1 1 1 1 1 0.000019887 0.032883611 -0.028926064 0.006995196 0.002362548 -0.012316082 -0.004304492 0.005329751 0.003752859 0.002090664 -0.006643473 -0.003922329 -0.000516894 -0.001293666 0.012002617 0.005350323 -0.000485657 -0.007805522 -0.003336316 0.003068319 0.004815323 0.007138838 -0.001842748 0.000398461 0.001651536 0.013286163 -0.017133575 -0.003914916 -0.021016621 0.017939792 -0.002032509 -0.000419574 0.001262270 -0.000893150 -0.009008525 0.016685103 0.008593177 0.005074534 -0.004757263 -0.004560033 -0.003759583 0.001252609 0.003771920 -0.004221046 0.008538035 0.003459939 -0.003344450 -0.006764351 0.002114081 0.004130244 0.000376083 -0.005368770 0.000545995 -0.002722624 -0.005633734 -0.002672569 0.007256337 -0.004782730 -0.005496997 0.001211687 0.002769888 0.005623611 -0.002341389 -0.002119783 0.000754820 0.006335294 0.004750761 -0.004993000 0.001270581 0.004512365 0.004193447 -0.006795078 -0.007412144 0.000522676 0.010006741 0.005012223 -0.001664114 -0.007030769 -0.003918668 -0.003847468 0.002121239 0.008669170 -0.001837268 0.002148280 0.001285116 0.003394172 -0.005389482 -0.004682846 -0.006863528 -0.001674338 -0.007860160 0.001553454 0.002473914 -0.007592544 0.001601272 0.005222532 -0.005804775 -0.006333724 -0.000342408 0.006549378 0.001419399 0.002851516 0.032883611 0.007482339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -581.766765263868 -581.766823306704 -0.000058042836 -581.766823380031 -0.000000073326 -581.767003712702 -0.000180332672 -581.767003594753 0.000000117950 -581.767004033703 -0.000000438951 -581.767004164265 -0.000000130561 -581.767004188978 -0.000000024714 -581.767004190342 -0.000000001364 -581.767004190412 -0.000000000070 -581.767004190453 -0.000000000040 -581.767004190 11 5.786251273605e+02 -3.153214994162e+03 1.092072553948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.933715 2.845876 2.798967 2.781588 2.795892 2.819948 2.704352 2.724042 2.621886 2.680060 2.596308 2.667727 2.709405 2.712382 2.693620 2.778744 2.665752 2.652775 2.776970 2.688615 2.835580 2.878482 3.020112 3.082061 4.970131 57.411515 57.408693 57.403168 57.406291 57.386205 57.405108 57.388900 57.399298 57.400004 57.390485 57.389027 57.387727 57.400959 105.845737 5.786251273605D+02 PT2511.300S Wed Sep 6 05:06:28 2017 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 O 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 H H H H H H -0.170642 -0.198794 -0.165692 -0.534417 -0.174151 0.453146 -0.412532 -0.752679 -0.320919 -0.128507 -0.849031 0.353546 -0.790958 -0.812337 0.246266 0.216183 0.225473 0.245485 0.215568 0.223099 0.224404 0.221052 0.222746 0.245922 0.172689 0.222637 0.230019 0.228097 0.234750 0.221051 0.221736 0.225777 0.220470 0.240543 0.00000 -9.90648 -9.90506 -9.89301 -9.89274 -9.89218 -9.88982 -9.88810 -9.88787 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13257 0.85913 0.98118 0.85828 1.19826 1.09096 1.06927 0.40971 0.25796 0.33155 1.17430 0.81402 0.72488 0.59583 0.87800 0.85914 0.89849 0.03728 0.01636 0.13332 1.17432 0.81405 0.71990 0.63431 0.86592 0.85919 0.89426 0.04275 0.02724 0.12624 1.17427 0.81419 0.72020 0.66241 0.88209 0.90387 0.88171 0.16502 0.17812 0.14417 1.17429 0.81401 0.72301 0.63987 0.87882 0.85098 0.90482 0.08327 0.03617 0.09644 1.17447 0.81404 0.75429 0.38361 0.89381 0.87958 0.77493 -0.08479 -0.19214 0.15388 1.17443 0.81399 0.74483 0.56036 0.88947 0.89834 0.80226 0.09708 0.19196 0.24934 1.17427 0.81430 0.72545 0.69811 0.88670 0.91617 0.89581 0.18836 0.23469 0.19942 1.17444 0.81396 0.74861 0.51025 0.90157 0.78405 0.90068 0.02972 0.26442 0.19736 1.17471 0.81386 0.79828 0.50204 0.83792 0.83908 0.77409 0.16548 0.08450 0.13558 1.17421 0.81430 0.72318 0.74040 0.91782 0.89120 0.91763 0.24003 0.18468 0.23355 1.17449 0.81408 0.75662 0.38684 0.91466 0.75304 0.87061 -0.05284 0.20628 -0.18292 1.17423 0.81431 0.72549 0.72573 0.90681 0.91785 0.89587 0.21392 0.22055 0.18852 1.17421 0.81430 0.72350 0.72942 0.92067 0.91815 0.88673 0.24004 0.22180 0.16732 0.50796 0.25084 0.51488 0.27961 0.51117 0.25859 0.51463 0.25183 0.51623 0.28273 0.51630 0.25524 0.51124 0.26585 0.51185 0.27117 0.51220 0.27177 0.51604 0.23797 0.51160 0.32199 0.50803 0.27075 0.51104 0.26009 0.50895 0.26884 0.51141 0.25688 0.50748 0.27676 0.50729 0.27295 0.50702 0.26875 0.50731 0.26821 0.51365 0.26161 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 O 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 H H H H H H -0.188871 -0.131630 -0.158186 -0.526049 -0.201693 0.448329 -0.422055 -0.733274 -0.325067 -0.125523 -0.836981 0.359148 -0.783274 -0.796143 0.241204 0.205511 0.230242 0.233539 0.201035 0.228466 0.222915 0.216976 0.216029 0.245989 0.166406 0.221211 0.228864 0.222207 0.231708 0.215763 0.219761 0.224238 0.224471 0.224735 0.00000 2.99750540e-02 -1.18449702e+00 4.04855300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0762 -3.0107 1.0290 3.1826 -77.6935 -99.6475 -83.4324 1.9406 -2.4400 2.3654 9.2310 -12.7230 3.4920 1.9406 -2.4400 2.3654 -14.8939 -32.0999 -5.6407 8.9964 3.8154 -3.4664 -2.6701 13.3628 5.7707 0.9364 -2918.6897 -1449.4824 -409.2947 71.5589 24.6284 102.1652 -38.3460 39.3024 -38.9229 -698.5778 -574.5817 -282.3457 -12.8761 4.8392 21.7849 0 -581.7670042 9.196E-9 1.665E-5 6.862996,-9.4592474,2.5962514,1.4427976,-1.8141127,1.7586328 C01 [X(C13H20O1)] 0.0299751 -1.184497 0.4048553 @ -0.000009166 -0.000005586 0.000007702 0.000023705 0.000046260 -0.000019533 0.000030589 -0.000016272 0.000011258 -0.000036076 0.000024361 0.000018674 -0.000022295 -0.000066979 -0.000032854 -0.000011638 -0.000013001 -0.000022972 -0.000003818 0.000028191 -0.000003137 -0.000013059 0.000006971 -0.000013584 -0.000011447 -0.000029841 0.000062421 -0.000004120 0.000001495 -0.000002240 0.000011903 0.000016734 -0.000001834 -0.000008004 0.000025631 -0.000062754 -0.000010097 0.000005337 0.000008509 -0.000001039 0.000011171 0.000007898 -0.000006834 -0.000004994 0.000006094 -0.000005106 0.000003650 0.000000700 0.000003225 0.000002355 -0.000001988 0.000005769 0.000007457 0.000003603 0.000001945 0.000001407 0.000007778 0.000007047 -0.000006148 0.000000421 0.000001147 0.000006405 0.000001570 0.000002834 0.000000178 0.000000268 0.000007290 0.000003360 0.000001789 0.000004693 0.000003970 -0.000003819 -0.000003805 -0.000003697 0.000013565 -0.000001106 0.000008776 -0.000002845 0.000005588 0.000000062 -0.000004900 0.000006149 0.000002824 -0.000002595 0.000000778 0.000007974 0.000002213 0.000017035 -0.000013984 -0.000008671 -0.000002244 -0.000020001 0.000012592 0.000006630 -0.000010576 0.000001824 0.000001450 -0.000014105 0.000007221 0.000012079 -0.000009389 0.000007628 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000170658 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20613.inp" -scrdir="/scratch/" chk=000170658-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 000170658 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 16 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 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 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 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 1 1 1 1 1 1 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 (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| 0.000249 0.000058 0.114757 0.029604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.506546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.7503302444 180 416 180 53 53 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 34 34 34 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469115 0.000000 4.417947 2.548983 0.000000 2.906667 1.540453 1.550717 0.000000 3.643399 1.565654 3.069253 2.570924 0.000000 5.174345 2.890999 1.532570 2.546930 2.570445 0.000000 4.871556 2.530263 2.537501 2.863989 1.525637 1.363709 0.000000 5.003393 3.254888 1.555997 2.571479 4.034798 2.556744 3.546689 0.000000 3.781368 2.564321 4.003768 3.252884 1.526786 3.526018 2.500813 5.244667 0.000000 1.254452 1.521852 3.921925 2.566086 2.537171 4.379988 3.871855 4.539014 2.922976 0.000000 6.668480 4.402907 2.596246 3.924159 3.958801 1.518454 2.511140 3.231921 4.785902 5.898042 0.000000 4.479557 3.685598 5.356153 4.560529 2.600563 4.773937 3.599987 6.543768 1.365432 3.655087 5.936753 0.000000 5.240217 4.909303 6.391717 5.527571 3.973595 5.874847 4.826005 7.715565 2.507188 4.700834 6.936890 1.521135 0.000000 5.146988 4.305836 6.225010 5.500440 3.181082 5.530193 4.215996 7.190200 2.561746 4.171912 6.655648 1.519211 2.554624 0.000000 3.047527 1.115378 2.733890 2.171039 2.164069 3.087585 2.851402 2.884341 3.473647 2.109858 4.488064 4.493518 5.835579 4.826340 0.000000 5.019218 3.475596 1.111495 2.166294 3.941723 2.143648 3.296254 2.155580 4.607166 4.718676 2.722502 5.967497 6.815491 6.997466 3.794026 0.000000 2.670513 2.179855 2.197870 1.105319 3.526564 3.498596 3.926775 2.699138 4.176467 2.743889 4.772078 5.411524 6.314832 6.312380 2.555256 2.604832 0.000000 3.031657 2.168945 2.189621 1.106429 2.790371 2.915715 3.112262 3.501137 2.923785 2.868160 4.198651 4.203225 4.911975 5.380970 3.083425 2.392682 1.770843 0.000000 4.080741 2.180044 3.921664 3.488002 1.108387 3.314196 2.145436 4.610234 2.156067 2.845596 4.578098 2.724454 4.235880 2.722774 2.357874 4.888964 4.328672 3.840764 0.000000 5.807792 3.522226 3.531735 3.950855 2.228141 2.128574 1.099382 4.463500 2.882156 4.746655 2.706335 3.670880 4.841850 4.103399 3.786060 4.181034 5.022885 4.094107 2.496676 0.000000 4.943277 3.706339 2.199685 2.815640 4.770061 3.511843 4.487113 1.105515 5.873164 4.744698 4.190214 7.182258 8.278530 7.893869 3.377205 2.481767 2.497008 3.708294 5.387576 5.466739 0.000000 4.819049 2.984035 2.211688 2.847833 3.780985 2.863040 3.499570 1.105628 5.164609 4.202201 3.696225 6.362073 7.662982 6.790892 2.269680 3.092914 2.992855 3.905957 4.110516 4.376323 1.790294 0.000000 6.094395 4.218738 2.215557 3.539145 4.752806 2.799968 3.952283 1.104721 5.973550 5.580018 2.919316 7.264773 8.436951 7.883757 3.817443 2.517804 3.745237 4.356724 5.281961 4.692585 1.785785 1.782984 0.000000 3.839411 2.877306 3.798141 3.027288 2.219740 3.504721 2.823170 5.213865 1.100189 3.272328 4.689539 2.113695 2.668615 3.532630 3.920684 4.154063 3.923131 2.355529 3.109993 3.307881 5.741912 5.357556 5.931307 0.000000 2.063220 2.232634 4.777163 3.558621 2.722421 4.972703 4.202656 5.341963 3.017603 1.122726 6.466903 3.361306 4.480310 3.495984 2.588545 5.653263 3.835411 3.837587 2.613236 4.896128 5.653696 4.842305 6.331434 3.658080 0.000000 7.009993 4.953952 2.864954 4.175537 4.606341 2.176533 3.249350 3.658809 5.196720 6.388862 1.108388 6.376735 7.191502 7.279545 5.192175 2.539954 4.953989 4.242463 5.377016 3.483217 4.431213 4.363073 3.318810 4.866939 7.065987 0.000000 7.280906 4.939511 3.544940 4.709764 4.159918 2.182226 2.634764 4.207722 4.876011 6.396960 1.103835 5.851423 6.828041 6.446902 5.039403 3.750034 5.651882 4.904510 4.624663 2.357340 5.220261 4.500169 3.890713 4.894586 6.815586 1.789859 0.000000 7.131127 4.851987 2.898365 4.375659 4.617116 2.185346 3.247432 2.964790 5.647406 6.372017 1.107550 6.814286 7.908523 7.417043 4.697946 3.061977 5.064247 4.854651 5.116249 3.484271 3.915515 3.395005 2.319856 5.624709 6.950294 1.776390 1.785833 0.000000 5.169919 4.933126 6.103023 5.242588 4.153508 5.709101 4.860197 7.526307 2.629326 4.803639 6.724660 2.186702 1.103469 3.513346 5.962080 6.360262 5.997245 4.451457 4.673711 4.985588 8.017310 7.627648 8.238055 2.314723 4.833080 6.815839 6.709252 7.738570 0.000000 6.310704 5.765002 7.088544 6.389865 4.632243 6.375260 5.273562 8.426964 3.247091 5.691125 7.270715 2.180046 1.108441 2.825600 6.633989 7.491044 7.251646 5.784958 4.792154 5.060404 9.073960 8.373029 9.058950 3.448572 5.407181 7.524511 7.000177 8.272263 1.791161 0.000000 5.228837 5.359727 7.108122 6.070264 4.628017 6.734349 5.682376 8.366869 3.239997 4.833753 7.892320 2.179035 1.108269 2.828311 6.263908 7.567342 6.728774 5.477667 4.784345 5.778567 8.848726 8.252044 9.168907 3.446462 4.483948 8.167986 7.837356 8.826982 1.789817 1.777143 0.000000 5.129037 4.790771 6.951526 6.042231 3.941064 6.423658 5.154022 7.866760 3.279295 4.299432 7.636346 2.170845 2.817790 1.108315 5.300042 7.735146 6.724054 5.912785 3.461802 5.151847 8.476062 7.419281 8.643742 4.169334 3.458783 8.246592 7.494834 8.373114 3.829717 3.179262 2.638873 0.000000 6.228691 5.243649 6.934594 6.365153 3.950393 6.050192 4.704270 7.935111 3.286969 5.246922 6.996258 2.170842 2.811534 1.108050 5.737815 7.662502 7.248908 6.198700 3.479641 4.336647 8.714712 7.559196 8.531924 4.169667 4.595821 7.612631 6.619170 7.791243 3.823983 2.629024 3.174422 1.775140 0.000000 5.036359 3.887125 5.834286 5.227696 2.787282 5.118036 3.799241 6.610226 2.748512 3.912182 6.247446 2.204861 3.525925 1.102154 4.176900 6.721543 6.026276 5.329937 2.002695 3.709377 7.357346 6.085439 7.272692 3.837202 3.182690 7.000925 6.054497 6.884216 4.373218 3.842622 3.848581 1.787357 1.784970 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9125743 0.4457596 0.3402659 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7257 LenP2D= 24275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.49D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.420997306889 -581.544097606104 -0.123100299215 -581.668419905496 -0.124322299391 -580.848813997843 0.819605907652 -581.673409975189 -0.824595977345 -581.766741547801 -0.093331572612 -581.766853005433 -0.000111457632 -581.766928114784 -0.000075109351 -581.766932105669 -0.000003990886 -581.766919572136 0.000012533533 -581.766919308583 0.000000263554 -581.766919836580 -0.000000527997 -581.766919903776 -0.000000067196 -581.766919922493 -0.000000018717 -581.766919924220 -0.000000001727 -581.766919924233 -0.000000000013 -581.766919924261 -0.000000000028 -581.766919924262 -0.000000000002 -581.766919924 18 5.786257111849e+02 -3.153216064335e+03 1.092073102981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664860. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 2.76D+02 8.34D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 6.62D+01 2.05D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.13D-01 2.70D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 2.17D-05 4.65D-04. 46 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 1.76D-09 4.32D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 8.39D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.499 -3.081 130.451 -8.352 4.295 111.126 306.842 -11.776 211.078 -28.242 19.465 198.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.400S Wed Sep 6 05:14:44 2017 -18.76057 -9.98109 -9.91517 -9.91219 -9.91149 -9.90647 -9.90504 -9.89300 -9.89272 -9.89216 -9.88980 -9.88809 -9.88787 -9.88549 -0.95143 -0.77413 -0.73538 -0.70806 -0.68842 -0.64057 -0.62556 -0.61595 -0.60045 -0.55465 -0.53842 -0.49814 -0.47431 -0.44019 -0.43347 -0.42477 -0.40242 -0.39361 -0.38565 -0.38341 -0.37391 -0.36954 -0.35935 -0.35673 -0.35110 -0.34009 -0.33596 -0.33052 -0.32816 -0.31831 -0.31256 -0.30727 -0.29870 -0.27903 -0.27548 -0.26786 -0.21341 -0.20020 -0.19537 -0.06877 -0.02511 0.00786 0.07645 0.08080 0.08456 0.10101 0.10473 0.10719 0.11340 0.11904 0.12255 0.12747 0.13774 0.14482 0.14650 0.15491 0.15766 0.16137 0.16752 0.16991 0.17782 0.18919 0.19417 0.19691 0.20452 0.20764 0.21367 0.21599 0.22118 0.22792 0.23289 0.23643 0.24367 0.25830 0.26456 0.27164 0.28425 0.29108 0.29794 0.30495 0.31788 0.32367 0.33146 0.33521 0.34223 0.34411 0.35603 0.37465 0.37832 0.38310 0.38934 0.42059 0.42536 0.43794 0.44592 0.45540 0.46714 0.47659 0.48225 0.49837 0.50108 0.51715 0.52468 0.53034 0.53855 0.55438 0.57297 0.58553 0.59571 0.60785 0.64511 0.67441 0.69390 0.71173 0.73661 0.77177 0.80605 0.83205 0.84920 0.87152 0.87579 0.89264 0.90911 0.92324 0.94628 0.96070 0.98097 1.00077 1.02839 1.04386 1.05030 1.06960 1.07600 1.09249 1.10403 1.11017 1.12328 1.12908 1.14339 1.16900 1.17648 1.18442 1.20861 1.26921 1.30235 1.31311 1.33414 1.37519 1.39651 1.45889 1.47232 1.67191 22.36716 22.44925 22.49300 22.58571 22.60857 22.61174 22.62763 22.64950 22.66559 22.69081 22.70579 22.75553 22.76957 41.52109 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 O 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 H H H H H H -0.188894 -0.131374 -0.158486 -0.525833 -0.201756 0.448597 -0.421903 -0.733246 -0.325267 -0.125629 -0.837165 0.359273 -0.783296 -0.796062 0.241139 0.205569 0.230138 0.233482 0.201049 0.228435 0.222910 0.216945 0.216019 0.246007 0.166423 0.221234 0.228883 0.222203 0.231710 0.215773 0.219770 0.224204 0.224444 0.224706 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 O C C C C C C C C C C C C C -0.188894 0.109765 0.047083 -0.062213 -0.000707 0.448597 -0.193468 -0.077371 -0.079261 0.040793 -0.164845 0.359273 -0.116043 -0.122708 0.00000 -1.16512816e-01 -1.13404034e+00 -5.17652570e-01 1.91498867e+02 -3.08129080e+00 1.30451117e+02 -8.35198251e+00 4.29525919e+00 1.11126218e+02 -19.4902 -11.2874 -9.4151 -0.0010 -0.0008 -0.0007 12.4768 45.0087 62.9061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.1233 44.9527 62.8700 73.4664 108.3633 119.1169 156.6924 169.7266 170.6688 180.7062 187.8553 229.5615 254.4578 266.4151 311.1255 334.6317 359.8146 384.9253 415.5194 445.4927 483.1858 530.6139 545.9835 584.0252 624.8330 710.8155 723.7044 808.8468 823.5333 837.9641 852.0581 874.6479 927.4828 944.2156 949.4732 961.7731 990.8640 1000.0116 1007.1970 1023.9634 1049.8831 1065.5809 1080.3167 1083.4169 1108.1056 1121.2186 1158.2900 1164.3342 1179.8240 1208.1747 1246.0585 1261.6252 1276.8251 1285.8976 1298.7497 1309.0507 1343.5838 1356.4459 1363.2013 1387.8264 1389.1138 1393.8151 1396.2246 1399.7609 1454.7325 1461.3222 1464.6450 1469.0327 1470.9965 1471.5946 1473.5555 1478.1609 1482.5804 1636.8056 1673.2480 1683.5292 2847.6521 2922.8916 2953.7300 2959.5783 2961.2049 2965.5190 2978.4802 2984.6605 3003.2243 3031.1085 3032.1435 3034.5926 3057.1926 3073.0056 3076.5258 3079.1638 3081.4727 3088.2618 3090.6677 3095.6695 3.0376 4.3763 3.6555 2.9459 1.0908 2.1191 2.2682 1.3426 4.0698 1.1401 1.0826 3.7702 2.2119 2.7071 2.5611 3.3984 3.1931 2.1093 2.4472 2.7204 2.9320 2.7787 2.9957 3.4962 3.7271 3.6276 3.1302 2.3580 1.7153 1.5136 1.6187 2.0542 2.0370 1.6489 1.5234 1.7896 1.2511 1.7561 1.8665 1.5263 1.7405 1.5878 1.6488 1.6522 2.3916 2.5410 2.3612 2.1252 1.6354 1.6515 1.4841 1.8295 1.5029 1.3629 1.3461 1.3708 1.7616 1.4379 1.5882 1.2683 1.2859 1.2436 1.2091 1.2223 1.0495 1.0496 1.0497 1.0730 1.0707 1.0484 1.0827 1.0589 1.0535 8.5411 6.9442 6.4862 1.0840 1.0793 1.0797 1.0375 1.0395 1.0386 1.0356 1.0820 1.0624 1.0970 1.0964 1.0963 1.1012 1.0997 1.0987 1.0984 1.0967 1.0913 1.0952 1.0905 0.0000 0.0052 0.0085 0.0094 0.0075 0.0177 0.0328 0.0228 0.0698 0.0219 0.0225 0.1171 0.0844 0.1132 0.1461 0.2242 0.2436 0.1841 0.2489 0.3181 0.4033 0.4609 0.5261 0.7026 0.8573 1.0799 0.9659 0.9089 0.6854 0.6262 0.6924 0.9259 1.0324 0.8661 0.8092 0.9753 0.7237 1.0347 1.1156 0.9429 1.1303 1.0622 1.1337 1.1426 1.7302 1.8821 1.8665 1.6975 1.3412 1.4203 1.3576 1.7157 1.4436 1.3278 1.3377 1.3840 1.8737 1.5588 1.7389 1.4393 1.4619 1.4235 1.3888 1.4110 1.3086 1.3206 1.3267 1.3643 1.3650 1.3377 1.3851 1.3631 1.3643 13.4821 11.4550 10.8313 5.1792 5.4330 5.5501 5.3542 5.3703 5.3816 5.4127 5.6789 5.6458 5.9381 5.9392 5.9483 6.0642 6.1187 6.1268 6.1357 6.1355 6.1325 6.1636 6.1571 0.2881 2.0790 2.3690 0.4630 0.3068 2.2937 4.0183 1.1312 3.4598 2.0644 0.0320 3.5173 1.4155 0.5266 3.2035 0.9920 0.6938 1.0337 2.8431 1.7524 4.6956 4.3807 5.1592 1.8315 2.3653 13.0837 3.8918 2.9575 3.5745 9.2128 15.8943 3.9653 0.1642 1.8065 1.8619 1.0932 3.3475 14.5536 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