Gaussian 09 GINC-KIMIK2020 CBGUSER 000131655 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:9,6,15,16,4,7,8,12,13,11,14,3,5,10,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCC3CC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s4;s1;s2;s7s10;s8s10;s1s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22544.inp" -scrdir="/scratch/" chk=000131655.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 000131655 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 10 14 11 15 16 4 5 6 17 9 18 19 7 8 20 21 22 12 23 13 24 25 26 27 12 13 14 28 29 30 31 32 33 34 35 36 37 38 39 1.3609 1.4268 1.4445 1.4689 1.4689 1.5423 1.5191 1.5335 1.099 1.5239 1.0964 1.0975 1.381 1.3812 1.0954 1.0957 1.0958 1.3949 1.0857 1.395 1.0855 1.0948 1.0942 1.0946 1.395 1.3949 1.5193 1.0984 1.0978 1.0866 1.0859 1.0986 1.0943 1.0956 1.0961 1.0957 1.0961 1.097 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 10 11 11 15 4 4 4 5 5 6 3 3 3 9 9 18 3 3 7 3 3 3 20 20 21 5 5 12 5 5 13 4 4 4 25 25 26 1 1 12 2 2 2 14 14 28 7 7 10 8 8 10 1 1 1 11 11 32 2 2 2 34 34 35 2 2 2 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 16 5 6 17 6 17 17 9 18 19 18 19 19 7 8 8 20 21 22 21 22 22 12 23 23 13 24 24 25 26 27 26 27 27 12 13 13 14 28 29 28 29 29 10 30 30 10 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.0747 111.1086 111.1132 109.7417 113.1512 110.3157 107.319 110.49 108.7524 106.5329 113.1121 111.2217 108.8939 109.0533 107.9404 106.3446 118.9975 118.9903 122.0122 112.1834 110.4747 111.0326 107.4894 107.8148 107.658 118.9944 121.6838 119.3218 118.9975 122.0442 118.9571 110.0137 111.6265 111.0061 107.6506 107.9631 108.447 119.9773 120.0264 119.9963 110.0009 112.2803 110.5303 109.609 108.3855 105.8929 120.0044 119.6772 120.3184 119.9952 117.5816 122.3991 109.4504 111.3893 106.2379 108.1166 112.0056 109.6721 110.6062 112.0463 110.4377 108.5363 106.6163 108.414 112.3844 110.2926 111.915 107.6375 109.4775 104.7757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 14 14 10 10 10 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 5 5 5 6 6 6 17 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 3 18 18 18 19 19 19 3 3 8 8 3 3 7 7 5 5 23 23 5 5 24 24 1 1 13 13 1 1 12 12 2 2 2 28 28 28 29 29 29 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 12 13 11 32 33 14 28 29 14 28 29 34 35 36 34 35 36 37 38 39 37 38 39 9 18 19 9 18 19 9 18 19 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 12 23 12 23 13 24 13 24 10 30 10 30 10 31 10 31 7 30 7 30 8 31 8 31 1 32 33 1 32 33 1 32 33 150.001 -30.0131 -149.7343 -30.2302 89.1521 -178.592 59.0579 -58.9403 58.9153 -63.4349 178.567 176.1894 -62.5658 58.4051 -60.5279 60.7169 -178.3122 51.0854 171.1951 -72.5829 -72.1946 47.9151 164.1371 62.9687 -60.1572 -177.0279 -172.6804 64.1936 -52.677 -57.0033 179.8708 63.0001 -119.1098 60.8998 116.6343 -63.3561 0.0392 -179.9512 -59.4411 60.4721 179.8438 66.4256 -173.6613 -54.2895 -175.6104 -55.6972 63.6745 175.4262 -65.1317 55.9899 -60.2565 59.1856 -179.6928 54.879 174.3211 -64.5573 -179.9906 0.0477 -0.0006 -179.9622 179.9887 0.3894 -0.0013 -179.6007 -0.0014 -179.9784 179.9612 -0.0159 0.0052 -178.2531 179.617 1.3588 179.9912 -0.0319 0.0052 179.9821 -179.9931 -1.8216 -0.0071 178.1644 178.4557 56.9563 -63.9911 -57.6275 -179.1269 59.9257 57.5072 -63.9922 175.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 8782 LenP2D= 28064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.46D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00234 0.00322 0.00370 0.00387 0.00509 0.00645 0.00777 0.00873 0.01598 0.02011 0.02157 0.02163 0.02196 0.02218 0.02249 0.02269 0.02275 0.02340 0.02409 0.03416 0.03716 0.04644 0.04778 0.04932 0.05464 0.05527 0.05535 0.05543 0.05597 0.05680 0.05716 0.05766 0.07011 0.07068 0.07412 0.07479 0.08493 0.09239 0.11114 0.12363 0.12741 0.13525 0.15490 0.15802 0.15983 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16016 0.16047 0.16055 0.16090 0.16137 0.16503 0.16631 0.17852 0.18418 0.18565 0.21544 0.21884 0.21953 0.22401 0.23781 0.24147 0.24725 0.25039 0.28179 0.29166 0.29364 0.30116 0.30556 0.31885 0.33786 0.33880 0.33927 0.33941 0.33988 0.33996 0.34092 0.34098 0.34123 0.34154 0.34168 0.34185 0.34202 0.34239 0.34273 0.34325 0.34337 0.34368 0.34786 0.35182 0.35271 0.35296 0.35342 0.36026 0.36398 0.38520 0.41506 0.42570 0.44066 0.46696 0.46949 0.48607 0.49843 0.53186 RFO step: Lambda=-4.17339179D-08. 1 2 3 0.00205760 0.00000227 0.00000000 0.00000155 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.65668 2.78179 2.80003 2.79151 2.79335 2.94126 2.89376 2.93531 2.09816 2.91642 2.09579 2.09550 2.68371 2.67747 2.09084 2.09090 2.08792 2.66182 2.07333 2.67018 2.07304 2.08933 2.08803 2.09163 2.67527 2.67876 2.90047 2.11219 2.08760 2.06837 2.06785 2.09303 2.09577 2.08815 2.11598 2.08661 2.11674 2.08741 2.08545 2.05381 1.96863 1.97526 1.94891 1.96943 1.92940 1.86912 1.93743 1.87546 1.87860 1.98509 1.90500 1.88935 1.91364 1.91231 1.85374 2.11092 2.12125 2.05078 1.93546 1.93424 1.94021 1.88202 1.87868 1.89106 2.12357 2.08094 2.07867 2.12659 2.08848 2.06811 1.94092 1.93909 1.93626 1.88522 1.88093 1.87890 2.01888 2.17435 2.08995 1.93734 1.96779 1.89807 1.90367 1.88575 1.86824 2.09070 2.12074 2.07174 2.08474 2.08528 2.11316 1.85259 1.93085 1.91326 1.91954 1.94833 1.89929 1.91089 1.98119 1.91647 1.88127 1.88426 1.88707 1.97173 1.91147 1.93014 1.88655 1.88249 1.87862 -3.12357 0.01757 3.11896 -1.08237 1.01225 -2.68109 1.46030 -0.60879 1.36830 -0.77349 -2.84259 3.04930 -1.13095 0.98344 -0.98636 1.11657 -3.05222 1.13577 -3.04362 -0.97608 -1.10823 0.99556 3.06310 1.08755 -1.05539 -3.06591 -3.01435 1.12589 -0.88463 -0.97259 -3.11553 1.15713 -2.14734 1.01793 1.95894 -1.15898 -0.09092 3.07435 -1.08300 1.00664 3.11082 1.11635 -3.07720 -0.97303 -3.11890 -1.02926 1.07491 3.12981 -1.05283 1.03660 -1.01519 1.08536 -3.10840 1.01285 3.11340 -1.08036 -3.11327 0.02578 0.00558 -3.13856 3.11565 -0.02704 -0.00305 3.13744 -0.00171 3.13922 -3.14076 0.00017 -0.00329 3.13650 3.13938 -0.00401 3.13634 -0.00461 -0.00483 3.13741 -3.13387 0.00955 0.00726 -3.13251 -3.12071 1.07321 -1.03682 -0.94227 -3.03153 1.14163 1.08277 -1.00649 -3.11652 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00009 0.00036 -0.00003 -0.00008 -0.00006 0.00001 0.00009 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00010 -0.00002 0.00002 0.00002 0.00005 -0.00005 0.00014 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00006 -0.00006 -0.00005 0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00001 -0.00005 0.00003 -0.00004 0.00004 0.00003 -0.00009 0.00021 0.00005 0.00012 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00008 -0.00004 0.00005 -0.00001 -0.00001 -0.00005 0.00007 -0.00007 -0.00007 0.00013 0.00013 0.00001 0.00001 -0.00005 -0.00004 -0.00008 -0.00011 0.00008 0.00003 -0.00008 0.00015 -0.00007 0.00002 0.00001 0.00004 -0.00010 -0.00003 0.00006 0.00004 -0.00002 -0.00002 -0.00012 -0.00004 0.00015 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0.00000 0.00001 0.00000 0.00061 0.00062 0.00065 0.00039 0.00040 0.00043 0.00065 0.00066 0.00064 0.00059 0.00060 0.00058 0.00064 0.00065 0.00063 0.00058 0.00034 0.00065 0.00040 0.00060 0.00036 0.00022 0.00018 0.00018 0.00009 0.00005 0.00005 0.00015 0.00011 0.00011 0.00034 0.00033 0.00033 0.00031 0.00030 0.00031 0.00030 0.00029 0.00030 -0.00029 -0.00021 -0.00006 0.00002 0.00019 0.00021 -0.00005 -0.00002 0.00009 0.00006 0.00001 -0.00002 0.00012 -0.00002 0.00009 -0.00005 0.00010 0.00013 -0.00002 0.00001 -0.00022 -0.00008 -0.00008 0.00006 0.00011 0.00012 0.00016 0.00018 0.00019 0.00023 0.00012 0.00013 0.00017 0.00000 0.00029 -0.00005 -0.00012 -0.00014 -0.00002 0.00010 -0.00006 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00010 0.00000 0.00002 0.00002 0.00005 -0.00004 0.00014 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00007 -0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00003 -0.00003 0.00001 -0.00004 0.00004 0.00003 0.00000 0.00037 0.00007 0.00009 -0.00012 0.00003 0.00005 0.00004 0.00007 -0.00006 -0.00004 0.00003 0.00004 0.00000 -0.00008 0.00008 -0.00001 -0.00009 0.00010 0.00014 0.00000 0.00002 -0.00007 -0.00002 -0.00008 -0.00008 0.00010 -0.00002 -0.00008 0.00015 -0.00008 0.00001 -0.00001 0.00004 -0.00009 -0.00003 0.00008 -0.00001 0.00007 -0.00006 -0.00017 0.00005 0.00018 0.00013 0.00001 -0.00021 0.00006 -0.00008 0.00001 0.00005 -0.00021 0.00017 0.00008 -0.00011 -0.00006 -0.00003 -0.00004 0.00015 0.00007 0.00005 0.00003 -0.00002 -0.00014 0.00000 0.00004 0.00013 -0.00004 -0.00001 0.00000 -0.00013 -0.00109 -0.00101 0.00099 0.00095 0.00102 0.00198 0.00189 0.00200 0.00146 0.00138 0.00148 -0.00022 -0.00016 -0.00011 0.00027 0.00033 0.00039 0.00148 0.00159 0.00148 0.00083 0.00093 0.00083 0.00081 0.00082 0.00070 0.00079 0.00081 0.00069 0.00076 0.00078 0.00065 0.00125 0.00102 0.00128 0.00104 0.00128 0.00105 0.00040 0.00040 0.00031 0.00029 0.00029 0.00021 0.00036 0.00036 0.00028 0.00142 0.00131 0.00142 0.00143 0.00131 0.00142 0.00147 0.00135 0.00147 -0.00021 -0.00015 0.00002 0.00007 0.00013 0.00013 -0.00009 -0.00010 0.00009 0.00001 0.00003 -0.00004 0.00006 -0.00002 0.00007 -0.00001 -0.00005 0.00003 -0.00012 -0.00005 -0.00003 0.00005 0.00005 0.00013 0.00005 0.00016 0.00001 0.00009 0.00019 0.00005 -0.00008 0.00002 -0.00012 2.65668 2.78207 2.79999 2.79140 2.79321 2.94124 2.89386 2.93525 2.09815 2.91646 2.09577 2.09550 2.68370 2.67738 2.09084 2.09091 2.08794 2.66187 2.07328 2.67032 2.07302 2.08935 2.08804 2.09161 2.67528 2.67875 2.90040 2.11215 2.08761 2.06839 2.06785 2.09300 2.09573 2.08818 2.11594 2.08662 2.11670 2.08746 2.08547 2.05381 1.96900 1.97534 1.94901 1.96931 1.92943 1.86916 1.93747 1.87553 1.87854 1.98505 1.90502 1.88938 1.91364 1.91223 1.85381 2.11091 2.12116 2.05089 1.93560 1.93424 1.94023 1.88194 1.87866 1.89098 2.12350 2.08104 2.07865 2.12651 2.08864 2.06803 1.94093 1.93908 1.93629 1.88513 1.88091 1.87897 2.01887 2.17442 2.08989 1.93717 1.96783 1.89825 1.90380 1.88576 1.86803 2.09077 2.12066 2.07175 2.08479 2.08507 2.11333 1.85267 1.93074 1.91320 1.91951 1.94829 1.89944 1.91096 1.98124 1.91651 1.88126 1.88412 1.88707 1.97177 1.91160 1.93010 1.88654 1.88248 1.87849 -3.12466 0.01656 3.11995 -1.08142 1.01327 -2.67911 1.46220 -0.60679 1.36976 -0.77212 -2.84110 3.04908 -1.13111 0.98333 -0.98608 1.11691 -3.05184 1.13726 -3.04203 -0.97460 -1.10740 0.99649 3.06393 1.08836 -1.05456 -3.06521 -3.01356 1.12670 -0.88395 -0.97182 -3.11475 1.15779 -2.14609 1.01895 1.96021 -1.15794 -0.08964 3.07540 -1.08260 1.00704 3.11113 1.11664 -3.07691 -0.97282 -3.11853 -1.02890 1.07519 3.13123 -1.05152 1.03802 -1.01376 1.08667 -3.10698 1.01432 3.11475 -1.07889 -3.11347 0.02564 0.00559 -3.13848 3.11578 -0.02691 -0.00314 3.13735 -0.00162 3.13924 -3.14073 0.00013 -0.00323 3.13648 3.13945 -0.00402 3.13629 -0.00458 -0.00495 3.13736 -3.13390 0.00960 0.00731 -3.13238 -3.12066 1.07337 -1.03680 -0.94218 -3.03134 1.14168 1.08269 -1.00647 -3.11663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.009521 0.002058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318863e-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 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 10 14 11 15 16 4 5 6 17 9 18 19 7 8 20 21 22 12 23 13 24 25 26 27 12 13 14 28 29 30 31 32 33 34 35 36 37 38 39 1.4059 1.4721 1.4817 1.4772 1.4782 1.5564 1.5313 1.5533 1.1103 1.5433 1.109 1.1089 1.4202 1.4169 1.1064 1.1065 1.1049 1.4086 1.0972 1.413 1.097 1.1056 1.1049 1.1068 1.4157 1.4175 1.5349 1.1177 1.1047 1.0945 1.0943 1.1076 1.109 1.105 1.1197 1.1042 1.1201 1.1046 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 10 11 11 15 4 4 4 5 5 6 3 3 3 9 9 18 3 3 7 3 3 3 20 20 21 5 5 12 5 5 13 4 4 4 25 25 26 1 1 12 2 2 2 14 14 28 7 7 10 8 8 10 1 1 1 11 11 32 2 2 2 34 34 35 2 2 2 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 16 16 5 6 17 6 17 17 9 18 19 18 19 19 7 8 8 20 21 22 21 22 22 12 23 23 13 24 24 25 26 27 26 27 27 12 13 13 14 28 29 28 29 29 10 30 30 10 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.6749 112.794 113.1743 111.6646 112.8403 110.5465 107.0925 111.0065 107.4558 107.6357 113.7374 109.1482 108.2515 109.6437 109.5675 106.2114 120.9469 121.5386 117.5013 110.8939 110.824 111.166 107.8315 107.6404 108.3495 121.6718 119.2293 119.0988 121.8448 119.6613 118.4939 111.2067 111.1017 110.9393 108.0153 107.7696 107.6528 115.6735 124.5812 119.7453 111.0015 112.7458 108.7512 109.0722 108.0457 107.0422 119.7885 121.5095 118.702 119.4468 119.4779 121.0752 106.1453 110.6298 109.6217 109.9813 111.6309 108.8213 109.486 113.5136 109.8058 107.7889 107.9604 108.1213 112.9719 109.5193 110.5888 108.0913 107.8585 107.6371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 10 10 10 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 5 5 5 6 6 6 17 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 3 18 18 18 19 19 19 3 3 8 8 3 3 7 7 5 5 23 23 5 5 24 24 1 1 13 13 1 1 12 12 2 2 2 28 28 28 29 29 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 11 32 33 14 28 29 14 28 29 34 35 36 34 35 36 37 38 39 37 38 39 9 18 19 9 18 19 9 18 19 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 12 23 12 23 13 24 13 24 10 30 10 30 10 31 10 31 7 30 7 30 8 31 8 31 1 32 33 1 32 33 1 32 -178.9675 1.0067 178.7031 -62.0152 57.9974 -153.615 83.6691 -34.8812 78.3979 -44.3179 -162.8683 174.7123 -64.7986 56.347 -56.5142 63.9749 -174.8795 65.0751 -174.3866 -55.9255 -63.4969 57.0415 175.5026 62.3123 -60.4692 -175.6638 -172.7096 64.5089 -50.6858 -55.7251 -178.5065 66.2988 -123.0336 58.3229 112.2389 -66.4046 -5.2093 176.1472 -62.0511 57.6762 178.2366 63.9619 -176.3108 -55.7504 -178.6997 -58.9723 61.5881 179.3249 -60.3229 59.3927 -58.1659 62.1863 -178.0981 58.0322 178.3844 -61.9 -178.3771 1.4773 0.3195 -179.8261 178.5136 -1.5492 -0.1748 179.7624 -0.0979 179.8643 -179.9525 0.0097 -0.1887 179.7083 179.8734 -0.2296 179.699 -0.2642 -0.2765 179.7603 -179.5574 0.5473 0.4158 -179.4795 -178.8037 61.4904 -59.4052 -53.9881 -173.694 65.4104 62.0382 -57.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 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8.080671 8.772181 6.556667 8.678545 6.092794 5.805291 8.766293 3.729035 0.000000 2.388543 6.118197 3.872392 4.885361 2.470130 4.770786 1.408573 2.814596 4.912024 1.415691 4.781197 0.000000 2.499609 5.305476 3.880423 4.491997 2.473187 4.481146 2.818793 1.412998 4.840326 1.417541 4.401285 2.450496 0.000000 1.472058 2.486245 6.672720 7.318850 5.169393 7.253128 4.905031 4.309458 7.407416 2.462877 1.534862 3.736221 2.897420 0.000000 4.833752 1.477204 10.417946 10.972454 8.907849 11.011810 8.510130 8.034849 10.886274 6.125982 2.464462 7.204200 6.625746 3.766343 0.000000 4.405901 1.478177 9.479067 10.168910 8.038114 9.752888 7.849923 7.041346 10.425720 5.469663 2.470695 6.680272 5.694582 3.153892 2.445274 0.000000 6.193353 9.731435 1.110297 2.161282 2.144223 2.165757 2.601577 3.452660 2.775535 4.836692 8.564629 4.008934 4.617164 7.245890 10.950833 10.125683 0.000000 6.494830 9.333212 2.187449 1.109047 2.820476 2.824836 4.132791 2.873934 2.182323 5.160034 8.513788 5.136207 4.183636 7.012426 10.608637 9.718591 3.081224 0.000000 7.646824 10.796331 2.175603 1.108888 3.507872 2.698288 4.582865 4.152148 2.181223 6.256523 9.845416 5.857354 5.527615 8.384630 12.058076 11.184576 2.511978 1.773781 0.000000 6.457472 9.296342 2.205167 2.828652 2.837058 1.106425 4.077276 2.960165 4.303325 5.136946 8.469702 5.074664 4.225957 6.996813 10.705350 9.320205 3.097242 2.646845 3.049394 0.000000 7.580741 10.744934 2.204301 2.792200 3.505949 1.106454 4.489536 4.216567 4.202003 6.207390 9.778411 5.758135 5.551234 8.349627 12.110088 10.848479 2.504642 3.180133 2.471133 1.788343 0.000000 6.306296 9.482045 2.207454 3.525644 2.775456 1.104879 3.484206 3.483887 4.784804 5.022734 8.469446 4.564297 4.569812 7.127427 10.848706 9.501255 2.526170 3.837980 3.725299 1.784895 1.792962 0.000000 4.553776 8.278229 2.766506 3.934918 2.177680 3.798063 1.097157 3.422818 3.986068 3.432599 6.945996 2.165864 3.915917 5.865282 9.365273 8.786610 2.334023 4.613345 4.654796 4.529490 4.515726 3.618398 0.000000 4.655227 7.215082 2.783215 2.991039 2.179281 3.106835 3.426080 1.097007 3.828294 3.430371 6.483740 3.911487 2.163090 4.951875 8.573984 7.454028 3.836780 2.357387 3.874888 2.551586 4.027652 3.625698 4.338759 0.000000 7.429621 10.396131 3.554321 2.199691 4.137816 4.749284 4.925149 4.559287 1.105623 6.206204 9.473238 5.906221 5.603760 8.111836 11.474945 11.082448 3.788993 2.526234 2.524136 4.973249 4.868833 5.682096 5.082736 4.436583 0.000000 5.701983 8.809535 2.868985 2.197846 2.821626 4.328278 3.377301 3.270426 1.104936 4.513536 7.797840 4.194198 4.109507 6.483051 9.870432 9.540606 3.144210 2.550121 3.107289 4.591984 4.817890 5.041486 3.687778 3.515597 1.788554 0.000000 6.995692 10.357734 2.860087 2.197229 3.514048 4.244957 3.921070 4.442846 1.106841 5.744044 9.243816 5.059464 5.480455 7.957421 11.425193 11.040306 2.586189 3.108348 2.545604 4.834982 4.377592 4.954824 3.743081 4.676887 1.787302 1.785418 0.000000 2.586952 2.173813 8.253750 9.115902 6.738661 8.763021 6.132846 6.131525 9.186322 3.927766 1.117724 4.784486 4.779785 2.173994 2.964560 2.670710 8.656162 8.942476 10.158862 8.625971 9.861888 8.415818 6.896915 6.888316 9.981452 8.265190 9.577908 0.000000 2.633929 2.113819 8.314550 8.927985 6.790000 9.083406 6.208282 6.152896 8.730625 3.972651 1.104709 4.864260 4.788460 2.150972 2.532884 3.392215 8.717609 8.737523 10.022277 8.957081 10.163683 8.927319 6.987374 6.892330 9.404984 7.705551 9.147561 1.787022 0.000000 2.568840 6.206237 4.757026 5.801134 3.466974 5.660787 2.189437 3.909008 5.691087 2.165762 4.768437 1.094537 3.434216 4.037439 7.139953 6.835704 4.700556 6.146408 6.735389 6.059240 6.599973 5.347662 2.514318 5.005806 6.689671 4.961708 5.682560 4.612674 4.715645 0.000000 2.789012 4.744829 4.744348 5.178787 3.454550 5.199316 3.912878 2.171564 5.556080 2.192744 4.116213 3.449778 1.094259 2.590430 6.111522 5.057208 5.580601 4.665609 6.191325 4.741189 6.250261 5.335574 5.010027 2.474845 6.185001 4.814107 6.313064 4.648583 4.619513 4.346110 0.000000 2.131334 2.756342 6.673827 7.087570 5.221779 7.360751 5.133908 4.235121 7.064924 2.782061 2.178156 4.102148 2.880339 1.107584 3.926213 3.622972 7.316305 6.689015 8.171691 7.040740 8.427646 7.400369 6.135032 4.744794 7.647635 6.097271 7.705683 3.094696 2.470786 4.530497 2.376784 0.000000 2.119756 2.765662 6.594086 7.307591 5.155484 6.942135 5.076761 4.170845 7.621035 2.738615 2.200163 4.057239 2.825813 1.109034 4.209992 2.888099 7.257639 6.919646 8.322162 6.573577 8.042748 6.763843 6.079130 4.681113 8.338637 6.794519 8.227860 2.569718 3.091349 4.497899 2.337452 1.802574 0.000000 5.754243 2.119473 11.174149 11.661646 9.688652 11.713199 9.399776 8.714831 11.611154 6.978920 3.411837 8.136641 7.321795 4.547529 1.105002 2.666941 11.773445 11.214866 12.738159 11.323729 12.806789 11.585002 10.298738 9.150414 12.143122 10.604362 12.215389 3.939092 3.571385 8.147318 6.681631 4.580079 4.843116 0.000000 5.170949 2.180769 10.901561 11.575467 9.376184 11.467200 8.847380 8.608272 11.504991 6.536629 2.822352 7.488689 7.197684 4.301133 1.119727 2.793347 11.362133 11.284030 12.654883 11.224557 12.570941 11.207384 9.630543 9.227337 12.161277 10.497794 11.970023 2.906239 2.873719 7.284848 6.789704 4.682160 4.716078 1.797453 0.000000 4.834966 2.122901 10.368969 10.830791 8.863978 11.105933 8.421182 8.049031 10.591922 6.109138 2.693487 7.118446 6.664749 3.911389 1.104187 3.399295 10.859197 10.504051 11.932909 10.851483 12.188858 11.011092 9.241722 8.620666 11.133755 9.536569 11.102341 3.358463 2.305077 7.013831 6.216564 3.877549 4.589914 1.786823 1.800590 0.000000 4.734851 2.175340 9.924620 10.746918 8.476848 10.149788 8.155313 7.601398 11.031307 5.867521 2.824394 6.939076 6.269008 3.723554 2.782024 1.120129 10.495709 10.374420 11.749168 9.786178 11.246219 9.784100 9.017052 8.098448 11.758984 10.160913 11.570756 2.572313 3.713151 6.959268 5.767206 4.406252 3.463791 3.101275 2.665136 3.805225 0.000000 5.402226 2.120447 10.311387 10.913520 8.901861 10.549846 8.810955 7.815729 11.180634 6.414818 3.415961 7.679883 6.498010 4.058669 2.671705 1.104610 11.016011 10.382263 11.920044 10.037318 11.632460 10.347259 9.779279 8.119129 11.771813 10.296658 11.855767 3.727416 4.216298 7.883602 5.741117 4.321991 3.764366 2.414751 3.118876 3.660939 1.800916 0.000000 4.074066 2.133115 8.679897 9.386840 7.293480 8.845194 7.233702 6.245204 9.768845 4.923135 2.710208 6.177635 4.967909 2.833979 3.405235 1.103571 9.379288 8.901696 10.367200 8.360262 9.929375 8.595861 8.205412 6.588595 10.435664 8.948849 10.417206 2.901027 3.764920 6.472479 4.288113 3.343085 2.210465 3.663574 3.816979 4.235494 1.797422 1.782336 0.000000 1.4200054 0.1569463 0.1552941 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= 201 201 201 201 201 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 8639 LenP2D= 27402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.41D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.939269630318 -676.053310627112 -0.114040996794 -676.267475301347 -0.214164674235 -676.276075889278 -0.008600587931 -676.293044582688 -0.016968693410 -676.293551166706 -0.000506584018 -676.293565812321 -0.000014645615 -676.293571695333 -0.000005883012 -676.293518715167 0.000052980166 -676.293518725021 -0.000000009854 -676.293518950104 -0.000000225084 -676.293519029912 -0.000000079807 -676.293519037589 -0.000000007677 -676.293519037722 -0.000000000133 -676.293519037757 -0.000000000035 -676.293519037764 -0.000000000007 -676.293519038 16 6.738744978085e+02 -3.737300424715e+03 1.304868590114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86922365e-01 -2.31556601e-01 2.85950381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016379910 0.023119418 -0.028718352 -0.011571915 -0.014310465 0.005773361 0.002981781 -0.001738385 0.006116427 0.001765181 0.001300677 -0.004190037 0.047334092 -0.012168440 0.000624974 0.004145451 0.003789231 0.002051343 -0.013418662 0.009968773 -0.009570860 -0.016623267 -0.002565030 0.008310302 -0.001420986 -0.004701228 -0.001027392 0.009438030 -0.005018100 0.005705980 0.013619706 0.006419427 -0.007412659 -0.003660688 0.012125203 -0.014015478 0.005634352 -0.010207973 0.016801882 -0.007791426 -0.005814011 0.007993374 0.002818754 -0.009293285 -0.004331051 -0.002469821 -0.013794306 0.005979714 0.001548262 0.001837096 -0.006841321 -0.003775874 -0.001096118 0.007202097 0.007522165 0.000780662 0.003206818 -0.003283771 -0.002999096 0.005188326 0.007313249 -0.001184567 0.000898080 -0.001545900 0.005997291 0.000937871 0.005381745 0.000977340 -0.003460734 0.004303471 -0.003244691 0.004149592 0.001655269 -0.007393717 -0.001964326 -0.006618485 0.001236933 -0.001846083 0.002442040 0.003197828 -0.006358871 -0.005119719 0.014299192 0.002215153 0.001113024 -0.003250310 -0.004797086 -0.005559643 0.002615584 -0.003247556 -0.006646320 -0.000747013 0.002112662 0.002812434 -0.005577531 0.001162927 -0.004552647 -0.002990892 0.008865079 -0.002867319 -0.003653243 0.003551747 -0.008423759 0.011977011 -0.000168109 0.002496593 0.000326148 -0.005827136 -0.003209310 0.013754908 0.004059178 -0.005178181 -0.003163190 -0.001348838 0.005792002 0.001188872 0.002219002 0.047334092 0.008590949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.313921370256 -676.313984730355 -0.000063360100 -676.313984365498 0.000000364857 -676.314110727242 -0.000126361744 -676.314110792473 -0.000000065231 -676.314111084640 -0.000000292168 -676.314111191894 -0.000000107253 -676.314111200749 -0.000000008855 -676.314111201066 -0.000000000317 -676.314111201130 -0.000000000064 -676.314111201134 -0.000000000004 -676.314111201 11 6.727248080568e+02 -3.683896654775e+03 1.278929235757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.271673 -0.094721 -0.210835 -0.369880 0.542260 -0.715302 -0.438632 -0.408695 -0.693282 0.339964 -0.380176 -0.378595 -0.369029 -0.285398 -0.613422 -0.613182 0.197705 0.194290 0.195968 0.210396 0.209248 0.226631 0.231731 0.224862 0.210800 0.233494 0.204143 0.200450 0.224637 0.245956 0.245458 0.222422 0.203992 0.221632 0.190009 0.229090 0.191853 0.225423 0.220407 0.00000 -4.06325487e-01 -5.88020544e-02 3.53810914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0328 -0.1495 0.8993 1.3776 -83.1724 -101.1339 -98.0967 -0.2549 -1.4700 -2.5085 10.9619 -6.9996 -3.9624 -0.2549 -1.4700 -2.5085 -49.6779 40.3712 6.3272 9.7805 20.2324 2.9810 -6.0279 13.2197 -1.4872 -11.0937 -7992.6375 -600.0157 -697.4353 114.8295 43.7259 71.7342 -19.1066 62.2506 -31.8266 -1556.7104 -1517.4351 -205.2455 -9.0185 26.6180 45.5162 0 -676.3141112 4.63E-9 1.859E-5 8.1499358,-5.2040116,-2.9459243,-0.189502,-1.0928868,-1.8649844 C01 [X(C14H23N1O1)] -0.4063255 -0.0588021 0.3538109 @ 0.000056463 0.000011382 -0.000002804 -0.000003921 0.000037477 -0.000010201 0.000030977 0.000004339 0.000012914 -0.000016116 0.000005573 0.000028014 -0.000068863 0.000000977 -0.000000849 -0.000015020 -0.000013986 -0.000025681 0.000050987 0.000001369 -0.000012002 0.000083740 -0.000005567 0.000019020 0.000006372 0.000013749 -0.000011348 -0.000046604 0.000013054 -0.000017905 0.000000377 -0.000035883 0.000036388 -0.000021040 -0.000025758 0.000000157 -0.000040957 0.000018271 -0.000014758 -0.000033414 -0.000028774 0.000013176 0.000021986 0.000004613 0.000025149 -0.000005919 0.000004885 -0.000042858 0.000003216 0.000005858 0.000006100 0.000002188 0.000002323 -0.000000940 0.000004527 0.000004119 -0.000004519 0.000007806 0.000009534 0.000008205 0.000002517 0.000008577 0.000003073 0.000000815 0.000009461 -0.000000352 -0.000012222 -0.000003778 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CBGUSER 000131655 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:9,6,15,16,4,7,8,12,13,11,14,3,5,10,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCC3CC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s4;s1;s2;s7s10;s8s10;s1s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17094.inp" -scrdir="/scratch/" chk=000131655-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 000131655 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000064 0.082514 0.027711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.282016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.9285148079 206 476 206 61 61 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:9,6,15,16,4,7,8,12,13,11,14,3,5,10,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCC3CC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s4;s1;s2;s7s10;s8s10;s1s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.735072 0.000000 5.790920 9.140529 0.000000 6.589300 9.729789 1.556449 0.000000 4.260531 7.648261 1.531310 2.572498 0.000000 6.500565 9.645192 1.553301 2.555837 2.542237 0.000000 3.690637 7.360934 2.568736 3.695737 1.420157 3.587011 0.000000 3.764429 6.710712 2.573355 3.157733 1.416856 3.188062 2.425414 0.000000 6.607030 9.776112 2.595804 1.543301 3.133558 3.949903 3.856479 3.762357 0.000000 1.405856 4.931089 4.388632 5.212693 2.857614 5.137877 2.443275 2.444460 5.334750 0.000000 2.404022 1.481715 8.080671 8.772180 6.556667 8.678545 6.092794 5.805292 8.766293 3.729035 0.000000 2.388543 6.118197 3.872392 4.885361 2.470131 4.770786 1.408572 2.814596 4.912025 1.415691 4.781196 0.000000 2.499609 5.305476 3.880423 4.491997 2.473187 4.481146 2.818793 1.412999 4.840325 1.417541 4.401285 2.450496 0.000000 1.472057 2.486245 6.672720 7.318850 5.169393 7.253128 4.905030 4.309459 7.407416 2.462877 1.534862 3.736220 2.897420 0.000000 4.833753 1.477205 10.417947 10.972455 8.907850 11.011811 8.510130 8.034850 10.886275 6.125983 2.464462 7.204201 6.625746 3.766344 0.000000 4.405902 1.478177 9.479068 10.168910 8.038114 9.752889 7.849923 7.041346 10.425720 5.469664 2.470695 6.680272 5.694583 3.153892 2.445274 0.000000 6.193353 9.731435 1.110297 2.161282 2.144223 2.165757 2.601578 3.452660 2.775535 4.836692 8.564629 4.008935 4.617164 7.245890 10.950834 10.125684 0.000000 6.494830 9.333212 2.187449 1.109046 2.820477 2.824836 4.132791 2.873934 2.182323 5.160034 8.513788 5.136207 4.183636 7.012426 10.608638 9.718592 3.081224 0.000000 7.646824 10.796331 2.175603 1.108889 3.507873 2.698287 4.582866 4.152148 2.181223 6.256523 9.845416 5.857355 5.527615 8.384630 12.058077 11.184576 2.511978 1.773781 0.000000 6.457472 9.296342 2.205167 2.828652 2.837058 1.106425 4.077276 2.960165 4.303324 5.136946 8.469702 5.074664 4.225957 6.996813 10.705350 9.320205 3.097242 2.646845 3.049394 0.000000 7.580741 10.744933 2.204302 2.792200 3.505949 1.106454 4.489537 4.216567 4.202003 6.207389 9.778411 5.758135 5.551233 8.349627 12.110088 10.848479 2.504643 3.180133 2.471132 1.788343 0.000000 6.306296 9.482045 2.207454 3.525644 2.775455 1.104880 3.484206 3.483887 4.784804 5.022734 8.469446 4.564297 4.569812 7.127428 10.848707 9.501256 2.526170 3.837980 3.725299 1.784896 1.792963 0.000000 4.553775 8.278228 2.766506 3.934918 2.177680 3.798063 1.097157 3.422817 3.986068 3.432597 6.945995 2.165863 3.915917 5.865281 9.365273 8.786610 2.334024 4.613345 4.654796 4.529490 4.515726 3.618398 0.000000 4.655227 7.215082 2.783215 2.991039 2.179281 3.106835 3.426080 1.097006 3.828294 3.430371 6.483740 3.911487 2.163090 4.951874 8.573985 7.454028 3.836780 2.357387 3.874889 2.551586 4.027652 3.625698 4.338758 0.000000 7.429621 10.396130 3.554321 2.199691 4.137816 4.749283 4.925149 4.559287 1.105623 6.206203 9.473238 5.906222 5.603760 8.111836 11.474946 11.082448 3.788993 2.526234 2.524137 4.973249 4.868833 5.682096 5.082736 4.436583 0.000000 5.701982 8.809534 2.868985 2.197846 2.821626 4.328277 3.377301 3.270426 1.104936 4.513536 7.797839 4.194198 4.109507 6.483050 9.870432 9.540606 3.144210 2.550121 3.107290 4.591984 4.817890 5.041485 3.687777 3.515597 1.788554 0.000000 6.995692 10.357734 2.860087 2.197229 3.514047 4.244956 3.921070 4.442845 1.106841 5.744044 9.243816 5.059464 5.480454 7.957420 11.425193 11.040306 2.586188 3.108348 2.545603 4.834982 4.377592 4.954824 3.743080 4.676886 1.787302 1.785418 0.000000 2.586953 2.173813 8.253750 9.115902 6.738662 8.763022 6.132846 6.131526 9.186322 3.927767 1.117724 4.784486 4.779785 2.173995 2.964560 2.670710 8.656163 8.942477 10.158863 8.625972 9.861888 8.415818 6.896915 6.888316 9.981452 8.265191 9.577908 0.000000 2.633929 2.113819 8.314550 8.927984 6.789999 9.083406 6.208281 6.152896 8.730625 3.972651 1.104708 4.864259 4.788459 2.150972 2.532885 3.392215 8.717609 8.737523 10.022277 8.957081 10.163682 8.927319 6.987373 6.892329 9.404983 7.705550 9.147560 1.787022 0.000000 2.568840 6.206237 4.757026 5.801133 3.466974 5.660787 2.189436 3.909009 5.691087 2.165761 4.768437 1.094537 3.434216 4.037438 7.139954 6.835704 4.700556 6.146408 6.735389 6.059240 6.599973 5.347662 2.514318 5.005805 6.689670 4.961708 5.682559 4.612675 4.715645 0.000000 2.789011 4.744828 4.744348 5.178787 3.454551 5.199317 3.912878 2.171564 5.556079 2.192744 4.116213 3.449778 1.094260 2.590430 6.111522 5.057208 5.580601 4.665610 6.191325 4.741189 6.250261 5.335575 5.010026 2.474845 6.185001 4.814106 6.313063 4.648583 4.619512 4.346110 0.000000 2.131334 2.756342 6.673827 7.087570 5.221779 7.360751 5.133908 4.235122 7.064924 2.782061 2.178156 4.102148 2.880339 1.107584 3.926213 3.622972 7.316306 6.689016 8.171691 7.040740 8.427646 7.400370 6.135031 4.744794 7.647634 6.097271 7.705682 3.094696 2.470785 4.530497 2.376784 0.000000 2.119756 2.765661 6.594086 7.307591 5.155484 6.942135 5.076761 4.170846 7.621035 2.738615 2.200163 4.057239 2.825813 1.109034 4.209992 2.888099 7.257640 6.919646 8.322163 6.573577 8.042748 6.763843 6.079129 4.681113 8.338637 6.794519 8.227859 2.569718 3.091349 4.497899 2.337452 1.802574 0.000000 5.754243 2.119473 11.174149 11.661645 9.688652 11.713199 9.399775 8.714831 11.611154 6.978921 3.411838 8.136641 7.321795 4.547529 1.105002 2.666940 11.773445 11.214866 12.738159 11.323729 12.806789 11.585002 10.298737 9.150413 12.143121 10.604362 12.215388 3.939092 3.571386 8.147318 6.681630 4.580079 4.843115 0.000000 5.170949 2.180769 10.901560 11.575467 9.376184 11.467200 8.847380 8.608273 11.504991 6.536629 2.822353 7.488689 7.197685 4.301134 1.119726 2.793347 11.362133 11.284030 12.654884 11.224557 12.570941 11.207385 9.630543 9.227337 12.161277 10.497794 11.970022 2.906239 2.873719 7.284848 6.789704 4.682160 4.716077 1.797454 0.000000 4.834966 2.122902 10.368969 10.830790 8.863977 11.105933 8.421181 8.049031 10.591922 6.109138 2.693487 7.118446 6.664749 3.911389 1.104187 3.399294 10.859197 10.504051 11.932909 10.851483 12.188857 11.011092 9.241722 8.620665 11.133754 9.536568 11.102340 3.358462 2.305077 7.013831 6.216563 3.877549 4.589913 1.786823 1.800589 0.000000 4.734851 2.175340 9.924621 10.746918 8.476849 10.149789 8.155313 7.601399 11.031307 5.867522 2.824395 6.939077 6.269009 3.723555 2.782023 1.120129 10.495710 10.374421 11.749169 9.786178 11.246220 9.784101 9.017052 8.098449 11.758984 10.160912 11.570756 2.572313 3.713151 6.959269 5.767206 4.406252 3.463791 3.101275 2.665135 3.805224 0.000000 5.402226 2.120446 10.311387 10.913519 8.901862 10.549847 8.810955 7.815730 11.180634 6.414818 3.415962 7.679883 6.498011 4.058669 2.671705 1.104610 11.016012 10.382264 11.920045 10.037319 11.632461 10.347260 9.779278 8.119129 11.771812 10.296658 11.855767 3.727416 4.216297 7.883602 5.741117 4.321992 3.764366 2.414750 3.118876 3.660939 1.800916 0.000000 4.074065 2.133114 8.679896 9.386840 7.293480 8.845195 7.233702 6.245204 9.768845 4.923135 2.710209 6.177635 4.967909 2.833980 3.405236 1.103571 9.379289 8.901696 10.367200 8.360262 9.929375 8.595861 8.205412 6.588595 10.435663 8.948849 10.417205 2.901027 3.764920 6.472479 4.288113 3.343085 2.210465 3.663574 3.816979 4.235494 1.797423 1.782337 0.000000 C14H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:9,6,15,16,4,7,8,12,13,11,14,3,5,10,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:39ONCCC3CC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s4;s1;s2;s7s10;s8s10;s1s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4200055 0.1569463 0.1552941 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= 10153 NPrTT= 50491 LenC2= 8639 LenP2D= 27402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.41D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.988169997733 -676.090494725390 -0.102324727657 -676.286272822861 -0.195778097471 -676.286221949319 0.000050873542 -676.313357629956 -0.027135680637 -676.313965363956 -0.000607734000 -676.313991040080 -0.000025676124 -676.314004944123 -0.000013904043 -676.314069896782 -0.000064952659 -676.314069974034 -0.000000077252 -676.314070157154 -0.000000183120 -676.314070254715 -0.000000097561 -676.314070266941 -0.000000012227 -676.314070267223 -0.000000000282 -676.314070267256 -0.000000000033 -676.314070267259 -0.000000000003 -676.314070267 16 6.727249074707e+02 -3.683896611671e+03 1.278929119125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749306. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 2.98D+02 1.10D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 9.70D+01 2.32D+00. 117 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 2.48D-01 3.99D-02. 117 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 5.54D-05 6.08D-04. 52 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 4.79D-09 6.89D-06. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.37D-13 3.42D-08. 1 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 2.04D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.850 5.934 134.107 -2.026 13.506 132.897 337.982 12.533 226.844 -6.367 54.182 242.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2187.100S 2017-07-16T06:03:37.000+02:00 -18.78275 -13.99326 -9.95520 -9.94629 -9.92087 -9.91253 -9.91196 -9.89946 -9.89940 -9.89877 -9.89819 -9.89716 -9.89494 -9.88618 -9.87766 -9.87291 -0.95872 -0.83770 -0.77149 -0.72397 -0.69073 -0.66984 -0.65562 -0.63792 -0.63571 -0.59055 -0.56047 -0.54869 -0.53096 -0.51780 -0.49574 -0.47374 -0.43720 -0.43299 -0.41818 -0.40307 -0.40024 -0.39497 -0.38707 -0.37949 -0.37082 -0.36533 -0.36045 -0.35136 -0.34737 -0.34337 -0.33151 -0.32486 -0.32455 -0.31567 -0.30635 -0.30474 -0.29610 -0.28549 -0.27619 -0.27445 -0.26687 -0.25785 -0.21971 -0.18168 -0.16339 -0.03200 -0.01657 0.04796 0.07669 0.09103 0.09359 0.10036 0.10481 0.10578 0.10799 0.11448 0.11944 0.13219 0.13354 0.14049 0.14340 0.14514 0.15532 0.15979 0.16461 0.16838 0.16995 0.17336 0.18133 0.18459 0.19070 0.19399 0.19542 0.19620 0.20299 0.20720 0.21554 0.21573 0.21906 0.22341 0.22886 0.24409 0.24982 0.25460 0.25917 0.26532 0.27377 0.28060 0.29343 0.30236 0.30564 0.31848 0.32221 0.33325 0.33824 0.34012 0.34523 0.34671 0.34878 0.35960 0.36744 0.37943 0.38169 0.38499 0.39382 0.40828 0.41225 0.42128 0.42672 0.43350 0.43614 0.44799 0.45637 0.46769 0.47279 0.48816 0.49315 0.50515 0.52175 0.54246 0.55665 0.56023 0.59312 0.61919 0.63237 0.64260 0.66267 0.67553 0.70942 0.72684 0.76540 0.77926 0.79460 0.84364 0.85782 0.88124 0.89041 0.91081 0.91618 0.92809 0.93983 0.94860 0.96544 0.98146 1.00010 1.01951 1.02590 1.03693 1.05526 1.05964 1.06421 1.07019 1.07796 1.10509 1.11183 1.11936 1.12665 1.13494 1.14674 1.15578 1.17121 1.17798 1.19872 1.22046 1.23113 1.25158 1.29172 1.33587 1.37505 1.39046 1.40074 1.47774 1.51460 1.81623 22.31671 22.49904 22.52405 22.55162 22.57155 22.58679 22.59012 22.62113 22.64456 22.65367 22.66822 22.69930 22.73352 22.79820 31.51424 41.57627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.271645 -0.094757 -0.210796 -0.370076 0.542325 -0.715139 -0.438582 -0.408741 -0.693167 0.339905 -0.380170 -0.378673 -0.368920 -0.285388 -0.613545 -0.613006 0.197686 0.194312 0.195985 0.210334 0.209201 0.226598 0.231733 0.224884 0.210786 0.233478 0.204103 0.200462 0.224641 0.245985 0.245414 0.222405 0.203992 0.221664 0.190036 0.229111 0.191817 0.225397 0.220349 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 O N C C C C C C C C C C C C C C -0.271645 -0.094757 -0.013110 0.020221 0.542325 -0.069006 -0.206848 -0.183857 -0.044800 0.339905 0.044934 -0.132689 -0.123505 0.141009 0.027265 0.024557 0.00000 -4.11072392e-01 3.33342414e-01 1.16408896e-01 2.30849667e+02 5.93400525e+00 1.34107412e+02 -2.02624023e+00 1.35064307e+01 1.32896585e+02 -19.3457 -2.5578 -0.0007 -0.0006 0.0004 4.1668 19.6292 25.1363 33.7049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6770 24.8010 32.9805 57.0688 62.0587 96.9012 120.7382 132.2332 161.0675 182.1467 204.4808 210.1716 218.0359 220.8709 244.3812 262.3696 269.6116 343.9431 355.7144 389.7114 413.1591 415.2567 440.9513 460.5055 511.7913 539.5138 550.0183 632.0822 688.8434 735.6821 782.1327 799.0411 809.1515 828.5340 836.5797 840.4746 853.5013 936.6042 955.5248 960.9947 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