Gaussian 09 GINC-KIMIK2078 CBGUSER 000287010 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:7,11,12,13,4,8,6,9,5,10,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:30OO1NCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s3s8;s1s2s5;s3;s3;s1;s4;s4;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19297.inp" -scrdir="/scratch/" chk=000287010.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 12 12 13 13 13 10 13 10 9 11 12 5 7 14 15 6 10 8 16 17 18 19 9 20 21 22 23 24 25 26 27 28 29 30 1.384 1.4515 1.2151 1.4059 1.4845 1.4876 1.502 1.5291 1.1093 1.1127 1.3535 1.4782 1.4471 1.1013 1.0973 1.0945 1.0958 1.3577 1.0888 1.1014 1.1018 1.1052 1.102 1.1037 1.1028 1.1017 1.0941 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 11 5 5 5 7 7 14 4 4 6 5 5 8 4 4 4 17 17 18 6 6 9 3 3 8 1 1 2 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 11 12 12 7 14 15 14 15 15 6 10 10 8 16 16 17 18 19 18 19 19 9 20 20 8 21 21 2 5 5 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.057 118.1076 115.4764 113.204 111.3306 109.9975 109.9879 110.1377 109.6634 105.5651 125.0074 117.7994 117.1856 124.9922 118.7166 116.2912 110.9687 111.2678 111.4551 107.5795 107.3102 108.0749 121.306 116.6886 122.0043 125.2614 114.0304 120.4103 120.1083 111.5085 128.3823 113.6038 109.1899 109.8959 108.3476 108.5492 107.0372 109.1873 110.2693 113.5106 106.8939 108.3198 108.4318 102.5887 109.7933 109.439 112.1256 112.1231 110.4744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 7 7 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 10 10 4 4 6 6 5 5 16 16 6 6 20 20 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 13 13 13 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 2 5 28 29 30 8 21 8 21 22 23 24 22 23 24 25 26 27 25 26 27 6 10 6 10 6 10 17 18 19 17 18 19 17 18 19 8 16 8 16 1 2 1 2 9 20 9 20 3 21 3 21 -0.1987 179.4755 177.0921 57.7176 -63.6977 17.6304 -168.6515 156.1594 -30.1225 63.3505 -57.7015 -174.8232 -76.073 162.8751 45.7533 163.3132 46.1505 -75.7346 -56.1476 -173.3103 64.8046 -87.7697 91.2013 34.6028 -146.4263 150.4658 -30.5633 -61.8824 178.3649 57.6547 175.8261 56.0734 -64.6368 60.0704 -59.6824 179.6074 -0.2416 179.7195 -179.2183 0.7428 7.3416 -173.0179 -173.6059 6.0346 179.9171 -0.4674 -0.0448 179.5706 171.4801 -1.8656 -8.1148 178.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5708 LenP2D= 18788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.27D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00152 0.00381 0.00679 0.00762 0.00991 0.01050 0.01387 0.01492 0.01621 0.01906 0.02074 0.02085 0.02283 0.02596 0.02716 0.04150 0.05506 0.05526 0.05629 0.06189 0.07041 0.07102 0.07204 0.07274 0.09432 0.10133 0.10597 0.12868 0.15569 0.15729 0.15962 0.15997 0.16000 0.16000 0.16000 0.16005 0.16010 0.16019 0.16030 0.16043 0.16056 0.16376 0.16843 0.21549 0.22030 0.22104 0.22657 0.24413 0.24794 0.24971 0.25046 0.25492 0.26280 0.27993 0.29595 0.32295 0.32456 0.32687 0.33015 0.33237 0.33262 0.33410 0.33456 0.33500 0.33534 0.33575 0.33661 0.33998 0.34129 0.34185 0.34292 0.34306 0.34353 0.34574 0.35174 0.37702 0.39262 0.40623 0.43836 0.49721 0.53787 0.54376 0.92333 RFO step: Lambda=-2.29826319D-08. 1 2 0.00107646 0.00000060 0.00000047 0.00000018 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 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 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 2.67866 2.78924 2.38987 2.60662 2.77506 2.77739 2.87323 2.93475 2.09190 2.08621 2.62250 2.78857 2.71986 2.08074 2.08670 2.09080 2.08927 2.62525 2.07075 2.07371 2.09655 2.09065 2.08237 2.09073 2.08319 2.09620 2.07886 2.08588 2.08587 2.00451 2.09845 2.11692 2.05933 1.96686 1.91485 1.90998 1.90845 1.89463 1.86626 2.16256 2.09289 2.02723 2.21689 2.02137 2.04491 1.92379 1.93687 1.93829 1.88604 1.88631 1.89088 2.11237 2.07592 2.09485 2.21095 1.99983 2.07237 2.10943 1.95109 2.22267 1.95016 1.92803 1.91303 1.88605 1.89361 1.89163 1.93271 1.91549 1.95070 1.88735 1.88931 1.88653 1.83086 1.93081 1.93036 1.93843 1.93824 1.89515 -0.00828 3.13351 -3.13892 1.05269 -1.04782 0.01275 -3.13846 3.01189 -0.13931 1.16271 -0.93757 -3.02080 -1.84107 2.34184 0.25861 2.30322 0.22081 -1.87198 -0.97773 -3.06014 1.13026 -1.63781 1.46807 0.49307 -2.68424 2.53559 -0.64172 -1.06705 3.12738 1.02295 3.08165 0.99290 -1.11154 1.05149 -1.03726 3.14149 -0.01060 3.12490 -3.11771 0.01779 0.02472 -3.11666 3.13329 -0.00809 -3.13706 0.01353 0.01069 -3.12189 3.11121 -0.02041 -0.03948 3.11208 0.00002 -0.00002 -0.00009 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00004 -0.00002 -0.00006 -0.00001 -0.00001 -0.00009 0.00001 -0.00003 0.00003 -0.00002 -0.00004 0.00011 0.00003 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00012 0.00008 0.00011 -0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00009 0.00006 0.00003 -0.00009 0.00009 0.00000 0.00003 0.00004 0.00004 -0.00003 -0.00007 -0.00001 0.00001 -0.00004 0.00003 -0.00011 0.00006 0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00006 -0.00004 -0.00004 0.00002 -0.00004 0.00000 0.00006 -0.00006 -0.00001 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00009 0.00009 -0.00038 -0.00039 -0.00040 0.00011 0.00023 0.00059 0.00071 -0.00100 -0.00095 -0.00103 -0.00146 -0.00141 -0.00150 0.00041 0.00051 0.00042 0.00086 0.00096 0.00087 0.00094 0.00081 0.00097 0.00084 0.00093 0.00080 -0.00006 -0.00006 -0.00010 -0.00006 -0.00006 -0.00010 -0.00007 -0.00007 -0.00012 -0.00005 -0.00008 0.00008 0.00005 0.00002 0.00002 -0.00010 -0.00010 0.00016 0.00025 0.00019 0.00028 0.00013 -0.00001 0.00004 -0.00009 0.00006 -0.00003 -0.00005 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00007 0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00009 -0.00006 -0.00003 0.00005 -0.00004 -0.00001 -0.00005 0.00008 -0.00003 -0.00001 -0.00001 0.00002 0.00011 0.00007 0.00003 -0.00006 -0.00007 -0.00008 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00008 -0.00001 -0.00020 -0.00020 -0.00021 0.00001 -0.00022 0.00049 0.00026 -0.00023 -0.00024 -0.00029 -0.00069 -0.00070 -0.00075 -0.00056 -0.00060 -0.00056 -0.00010 -0.00014 -0.00010 0.00044 0.00049 0.00049 0.00053 0.00045 0.00050 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00009 -0.00001 0.00005 -0.00012 -0.00003 -0.00008 0.00001 0.00009 -0.00002 0.00003 -0.00008 -0.00016 0.00008 -0.00004 0.00019 0.00001 -0.00005 -0.00012 0.00001 0.00001 -0.00005 0.00003 -0.00007 0.00002 -0.00003 -0.00003 0.00010 0.00008 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00015 0.00009 0.00017 0.00001 -0.00004 -0.00003 0.00008 0.00001 -0.00003 -0.00006 0.00006 -0.00001 -0.00009 0.00012 -0.00003 0.00005 0.00006 0.00006 -0.00005 -0.00011 -0.00003 0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00002 0.00009 -0.00007 -0.00002 -0.00008 0.00011 0.00003 -0.00005 -0.00005 0.00004 0.00007 0.00007 0.00009 -0.00012 -0.00009 -0.00004 0.00004 0.00003 0.00002 -0.00003 -0.00006 -0.00001 0.00000 0.00009 -0.00058 -0.00059 -0.00062 0.00012 0.00002 0.00107 0.00097 -0.00123 -0.00119 -0.00133 -0.00215 -0.00211 -0.00225 -0.00014 -0.00009 -0.00015 0.00076 0.00082 0.00076 0.00138 0.00129 0.00146 0.00137 0.00138 0.00130 -0.00005 -0.00006 -0.00011 -0.00006 -0.00007 -0.00012 -0.00008 -0.00009 -0.00014 -0.00001 0.00002 0.00007 0.00010 -0.00010 -0.00001 -0.00018 -0.00009 0.00025 0.00022 0.00023 0.00020 -0.00003 0.00007 0.00000 0.00010 2.67868 2.78919 2.38976 2.60662 2.77507 2.77733 2.87326 2.93468 2.09192 2.08619 2.62246 2.78866 2.71993 2.08073 2.08674 2.09082 2.08929 2.62525 2.07074 2.07371 2.09654 2.09070 2.08236 2.09075 2.08320 2.09622 2.07887 2.08590 2.08589 2.00451 2.09830 2.11700 2.05951 1.96687 1.91481 1.90995 1.90853 1.89464 1.86624 2.16250 2.09295 2.02722 2.21681 2.02148 2.04488 1.92383 1.93693 1.93836 1.88599 1.88620 1.89086 2.11238 2.07587 2.09491 2.21093 1.99983 2.07239 2.10952 1.95102 2.22264 1.95008 1.92814 1.91307 1.88599 1.89356 1.89167 1.93278 1.91556 1.95079 1.88724 1.88922 1.88649 1.83090 1.93085 1.93038 1.93840 1.93818 1.89514 -0.00828 3.13360 -3.13950 1.05210 -1.04844 0.01286 -3.13844 3.01297 -0.13834 1.16147 -0.93876 -3.02213 -1.84322 2.33973 0.25637 2.30307 0.22072 -1.87213 -0.97697 -3.05932 1.13102 -1.63643 1.46936 0.49453 -2.68287 2.53697 -0.64043 -1.06710 3.12732 1.02283 3.08159 0.99283 -1.11166 1.05141 -1.03735 3.14135 -0.01061 3.12491 -3.11764 0.01789 0.02462 -3.11667 3.13311 -0.00818 -3.13681 0.01376 0.01092 -3.12170 3.11119 -0.02033 -0.03948 3.11218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.004188 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.024606e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 12 12 13 13 13 10 13 10 9 11 12 5 7 14 15 6 10 8 16 17 18 19 9 20 21 22 23 24 25 26 27 28 29 30 1.4175 1.476 1.2647 1.3794 1.4685 1.4697 1.5204 1.553 1.107 1.104 1.3878 1.4756 1.4393 1.1011 1.1042 1.1064 1.1056 1.3892 1.0958 1.0974 1.1094 1.1063 1.1019 1.1064 1.1024 1.1093 1.1001 1.1038 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 11 5 5 5 7 7 14 4 4 6 5 5 8 4 4 4 17 17 18 6 6 9 3 3 8 1 1 2 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 11 12 12 7 14 15 14 15 15 6 10 10 8 16 16 17 18 19 18 19 19 9 20 20 8 21 21 2 5 5 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.8498 120.2322 121.2903 117.9911 112.6926 109.713 109.434 109.3462 108.5542 106.929 123.9057 119.9135 116.1515 127.0186 115.8157 117.1648 110.2249 110.9744 111.0559 108.0623 108.0774 108.3395 121.03 118.9417 120.0263 126.6779 114.5821 118.7378 120.8612 111.7894 127.3493 111.7359 110.4679 109.6087 108.0626 108.4956 108.3824 110.7361 109.7496 111.7671 108.1373 108.2494 108.09 104.9004 110.6273 110.6016 111.0639 111.0527 108.5839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 7 7 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 10 10 4 4 6 6 5 5 16 16 6 6 20 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 10 10 13 13 13 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 2 5 28 29 30 8 21 8 21 22 23 24 22 23 24 25 26 27 25 26 27 6 10 6 10 6 10 17 18 19 17 18 19 17 18 19 8 16 8 16 1 2 1 2 9 20 9 20 3 21 3 -0.4745 179.5369 -179.8471 60.3147 -60.0357 0.7303 -179.8205 172.5688 -7.9819 66.6181 -53.7188 -173.0792 -105.4853 134.1778 14.8174 131.9646 12.6514 -107.2566 -56.0198 -175.3331 64.7589 -93.8395 84.114 28.2507 -153.7958 145.2784 -36.7681 -61.1375 179.1856 58.6105 176.5656 56.8888 -63.6863 60.246 -59.4308 179.994 -0.6076 179.0434 -178.6314 1.0195 1.4164 -178.5714 179.5242 -0.4635 -179.7405 0.7754 0.6127 -178.8714 178.2594 -1.1694 -2.2621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:7,11,12,13,4,8,6,9,5,10,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:30OO1NCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s3s8;s1s2s5;s3;s3;s1;s4;s4;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253699 0.000000 7.288805 6.508737 0.000000 2.691679 3.713280 5.370311 0.000000 2.366602 2.427388 4.931933 1.501985 0.000000 3.601338 2.864353 3.766622 2.533837 1.353475 0.000000 3.411253 4.432593 5.800968 1.529087 2.502974 3.342169 0.000000 4.848833 4.309392 2.454325 3.045332 2.484429 1.447100 3.651948 0.000000 6.033288 5.116849 1.405865 4.401880 3.704754 2.445254 4.925453 1.357709 0.000000 1.383999 1.215111 6.181963 2.551881 1.478230 2.417693 3.371352 3.797906 4.855657 0.000000 7.597013 7.225599 1.484542 5.291312 5.269951 4.366452 5.534471 2.919514 2.479289 6.674942 0.000000 8.462945 7.416299 1.487569 6.699670 6.128294 4.871568 7.000902 3.709749 2.447129 7.263890 2.481318 0.000000 1.451504 2.643256 8.566949 4.137899 3.708124 4.814636 4.723208 6.157597 7.256278 2.405655 8.976187 9.669403 0.000000 3.654727 4.514611 4.817904 1.109347 2.150868 2.734457 2.176407 2.759693 4.067710 3.417154 4.572210 6.237885 5.094551 0.000000 2.249519 3.867537 6.361849 1.112660 2.153247 3.377665 2.172811 4.044125 5.388260 2.657508 6.276178 7.723201 3.598236 1.769488 0.000000 3.936184 2.523502 4.045067 3.514813 2.115927 1.101302 4.280338 2.172272 2.646020 2.581743 4.944904 4.908627 4.911604 3.801853 4.237945 0.000000 3.038414 4.136530 6.593062 2.177856 2.783465 3.759209 1.097303 4.359645 5.592461 3.176844 6.459777 7.705702 4.147670 3.093600 2.519682 4.515804 0.000000 4.126278 5.435532 6.380668 2.179498 3.458861 4.301587 1.094518 4.416811 5.676917 4.318508 5.877643 7.620215 5.388336 2.503251 2.520227 5.296913 1.768482 0.000000 4.172880 4.709141 5.101949 2.182818 2.757278 3.160155 1.095816 3.180457 4.306881 3.806332 4.817539 6.190584 5.479508 2.561147 3.095964 4.068447 1.766478 1.772859 0.000000 4.986753 4.921980 2.759376 2.688593 2.715705 2.166753 3.179371 1.088771 2.143751 4.177293 2.634309 4.139592 6.391729 2.125603 3.702066 3.117291 4.084055 3.729119 2.731263 0.000000 6.218207 4.914721 2.109651 5.020698 4.035304 2.682728 5.587171 2.137833 1.101397 4.921202 3.439680 2.588369 7.296871 4.849588 5.953353 2.407425 6.102618 6.448017 4.995625 3.117606 0.000000 7.549391 7.261226 2.174367 5.184781 5.267116 4.469003 5.119313 3.088903 2.851693 6.673355 1.101849 2.921234 8.934302 4.584822 6.225015 5.108746 6.003853 5.417264 4.270982 2.691253 3.804741 0.000000 7.087485 6.975930 2.122255 4.679724 4.851569 4.138253 5.086616 2.755704 2.746809 6.295934 1.105209 3.407430 8.497070 3.814287 5.569275 4.871463 6.090144 5.335199 4.550206 2.191807 3.800184 1.789475 0.000000 8.664092 8.284141 2.128798 6.325124 6.345555 5.427894 6.563481 3.984642 3.395746 7.749332 1.102010 2.635784 10.046422 5.537892 7.275789 5.954772 7.512842 6.824957 5.846552 3.697280 4.233336 1.789147 1.774715 0.000000 9.371489 8.409972 2.123717 7.481502 7.021658 5.799195 7.810149 4.555402 3.355432 8.210909 2.700744 1.103687 10.610595 6.900373 8.480093 5.892115 8.587693 8.337451 7.014029 4.836234 3.576870 3.278617 3.612918 2.386049 0.000000 8.508958 7.211831 2.136759 7.042835 6.257006 4.925762 7.462526 3.999329 2.642764 7.231094 3.429383 1.102822 9.613506 6.672229 8.026264 4.721549 8.080409 8.187288 6.706641 4.655372 2.317873 3.919919 4.222397 3.642945 1.772501 0.000000 8.670572 7.621249 2.175825 6.899484 6.360434 5.150732 6.966458 4.033810 2.899903 7.478334 2.831748 1.101720 9.867363 6.536798 7.975571 5.199605 7.604318 7.579828 6.045739 4.417990 3.033221 2.851156 3.875169 3.028297 1.787823 1.788382 0.000000 1.999040 3.694254 9.285872 4.444366 4.362954 5.591035 4.922197 6.845632 8.028662 3.258562 9.558500 10.457482 1.094096 5.378695 3.696751 5.829560 4.314618 5.390396 5.813214 6.931836 8.171781 9.481789 9.001649 10.618831 11.369349 10.476690 10.648351 0.000000 2.093139 2.593364 8.780548 4.625295 4.043589 5.028366 4.957293 6.405446 7.427665 2.672886 9.253373 9.769430 1.094657 5.659562 4.277521 4.996122 4.214990 5.703589 5.584061 6.725691 7.377610 9.127673 8.889660 10.343785 10.766507 9.676390 9.867632 1.815899 0.000000 2.088475 2.671758 8.711234 4.671313 4.058079 5.011891 5.497221 6.387379 7.392839 2.710682 9.239172 9.795905 1.094341 5.506134 4.129660 4.959826 5.051004 6.196025 6.211641 6.720884 7.337316 9.318326 8.745304 10.281981 10.714138 9.642784 10.090904 1.815611 1.798305 0.000000 1.7624922 0.2924515 0.2594586 -9.93546 -9.93411 -9.93054 -9.89691 -9.89155 -9.89013 -9.88147 -9.86947 -1.00184 -0.91723 -0.87269 -0.74497 -0.70288 -0.66512 -0.65603 -0.64895 -0.60638 -0.55159 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1.27490 1.34733 1.38276 1.47939 1.51816 1.67392 1.77913 22.34957 22.48895 22.52060 22.53197 22.56572 22.58955 22.61167 22.68267 22.73128 22.81237 31.50572 41.53980 41.58920 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 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 -18.77795 -18.72820 -14.03743 -9.99573 -9.93840 -9.93546 -9.93411 -9.93054 -9.89691 -9.89155 -9.89013 -9.88147 -9.86947 -1.00184 -0.91723 -0.87269 -0.74497 -0.70288 -0.66512 -0.65603 -0.64895 -0.60638 -0.55159 -0.53313 -0.50218 -0.47610 -0.46060 -0.43470 -0.42256 -0.41779 -0.41294 -0.39689 -0.37722 -0.37328 -0.36842 -0.36115 -0.35824 -0.35107 -0.34504 -0.34028 -0.32869 -0.31738 -0.29661 -0.29256 -0.28175 -0.27153 -0.23695 -0.23298 -0.20384 -0.16458 -0.06320 0.01358 0.05975 0.06678 0.07084 0.07876 0.08787 0.09498 0.11101 0.12441 0.12661 0.13298 0.14630 0.15384 0.16321 0.17058 0.17471 0.17862 0.18698 0.18767 0.18979 0.19451 0.19923 0.20451 0.21057 0.21444 0.22645 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7.255821 2.143374 5.189931 5.276021 4.433143 5.333892 3.047224 2.851729 6.672789 1.109445 3.171921 8.979306 4.470460 6.182984 5.103961 6.272749 5.640318 4.576580 2.563859 3.844863 0.000000 7.357951 7.058748 2.125243 4.951579 5.044365 4.226617 5.572123 2.853254 2.744916 6.454208 1.106325 3.333351 8.755590 4.034786 5.767418 4.925495 6.571503 5.855497 5.120602 2.348294 3.766705 1.793307 0.000000 8.839658 8.289958 2.111135 6.505088 6.463774 5.458314 6.914485 4.026863 3.371817 7.828464 1.101944 2.558977 10.205702 5.672828 7.411476 5.967448 7.873333 7.218174 6.255728 3.745377 4.198306 1.794662 1.790850 0.000000 9.352466 8.203045 2.129699 7.537558 6.998882 5.710534 8.153467 4.525912 3.276650 8.108306 2.785359 1.106369 10.539658 6.892527 8.436617 5.770855 8.950996 8.720013 7.497750 4.834033 3.460564 3.640360 3.448229 2.455166 0.000000 8.459599 7.001798 2.114306 7.060309 6.220872 4.843083 7.651424 3.962718 2.574093 7.117502 3.442096 1.102375 9.510707 6.656317 7.985163 4.622376 8.276729 8.402638 6.977818 4.625982 2.227008 4.067208 4.136068 3.623207 1.788466 0.000000 9.125037 7.965478 2.144696 7.356073 6.799883 5.518644 7.659357 4.371462 3.149293 7.882596 2.865290 1.109262 10.297619 6.859637 8.374608 5.565609 8.371451 8.269188 6.826295 4.702740 3.304731 3.198566 3.877594 2.761074 1.795314 1.790277 0.000000 2.055194 3.770584 9.433102 4.606769 4.450805 5.693991 4.899551 6.978632 8.155970 3.326164 9.787800 10.625436 1.100085 5.621261 3.980365 5.850740 4.146576 5.415149 5.742604 7.156740 8.217482 9.599711 9.369723 10.881593 11.388579 10.443535 11.148791 0.000000 2.131868 2.675047 8.792989 4.751268 4.097123 5.070530 4.959844 6.453001 7.453276 2.731263 9.365011 9.831546 1.103801 5.810322 4.518561 4.954729 4.147129 5.756524 5.510957 6.857341 7.326823 9.173810 9.131144 10.458193 10.685531 9.521564 10.287844 1.816977 0.000000 2.131541 2.676954 8.791503 4.755460 4.090555 5.067456 5.458448 6.455878 7.455523 2.728810 9.363045 9.859944 1.103793 5.666641 4.278123 4.949840 4.903890 6.187596 6.152944 6.866345 7.330078 9.355679 8.964987 10.432579 10.581181 9.531898 10.486501 1.816849 1.792569 0.000000 1.6821954 0.2859256 0.2512440 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5678 LenP2D= 18633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.31D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.340870236041 -595.347621433264 -0.006751197223 -595.540640749150 -0.193019315886 -595.530689412344 0.009951336806 -595.632693552709 -0.102004140365 -595.645490300444 -0.012796747735 -595.645923930229 -0.000433629785 -595.646074925309 -0.000150995080 -595.646099560040 -0.000024634731 -595.646165764160 -0.000066204120 -595.646165352132 0.000000412027 -595.646166053465 -0.000000701333 -595.646166088471 -0.000000035005 -595.646166115191 -0.000000026720 -595.646166117262 -0.000000002072 -595.646166117361 -0.000000000098 -595.646166117373 -0.000000000013 -595.646166117350 0.000000000024 -595.646166117 18 5.932082319228e+02 -2.949429421360e+03 9.804992567838e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62421392e+00 7.08914151e-01 -1.88780033e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003060952 0.021671134 0.006787694 0.000379850 -0.067974611 -0.024037277 -0.003281242 0.003024194 -0.021218519 0.000509244 0.005178978 0.015644551 0.025899213 0.002829541 0.004251259 -0.026849221 -0.011118109 -0.004203152 0.001236860 0.004836102 -0.004750126 0.024334425 0.004646197 -0.000939501 -0.024901465 -0.008221061 0.009610597 -0.013865672 0.046595325 0.016855139 0.002596926 -0.005443488 0.013318478 -0.002803436 -0.003514492 0.011471429 0.002235090 0.004424309 0.001078946 -0.000496701 0.000670827 -0.001717626 -0.005005777 -0.001371651 -0.004460756 0.002748059 0.000976418 -0.000580105 0.004197714 -0.001595991 -0.002415792 0.000488891 0.007601874 0.001630998 -0.005639118 -0.001088032 -0.002849384 -0.003197328 0.003528877 0.001049576 0.000094919 0.002706055 0.000626851 0.001878881 0.000824854 -0.005932183 -0.000458221 0.000284347 -0.000898847 -0.001080215 -0.002030180 -0.000439872 -0.000508204 0.000645239 -0.000019888 0.002136688 -0.000245863 -0.000079000 0.001107725 0.002866821 -0.005112284 0.007298669 -0.001115057 -0.000047449 0.003799749 -0.003729576 -0.004412010 0.004082746 -0.005862982 0.001788254 0.067974611 0.012003484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.658419278098 -595.658434634848 -0.000015356751 -595.658434549450 0.000000085398 -595.658434649665 -0.000000100214 -595.658434652665 -0.000000003000 -595.658434653132 -0.000000000466 -595.658434653164 -0.000000000032 -595.658434653178 -0.000000000014 -595.658434653 8 5.926703586796e+02 -2.930093316170e+03 9.712545494362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.776123 -18.721916 -14.046340 -9.991772 -9.947096 -9.945858 -9.942531 -9.928085 -9.897013 -9.891797 -9.890866 -9.880939 -9.868295 -0.970449 -0.891349 -0.885116 -0.734529 -0.700136 -0.677918 -0.651504 -0.639976 -0.606109 -0.547186 -0.532067 -0.504332 -0.477734 -0.455203 -0.438753 -0.431556 -0.412946 -0.397017 -0.391453 -0.378182 -0.375410 -0.369846 -0.361020 -0.359141 -0.355462 -0.337451 -0.335049 -0.322164 -0.306759 -0.294796 -0.289177 -0.279997 -0.269234 -0.234542 -0.224509 -0.196104 -0.157827 -0.063321 0.013940 0.055260 0.060771 0.068468 0.073543 0.080254 0.094413 0.113085 0.121569 0.123997 0.130864 0.136560 0.145675 0.148354 0.168441 0.169146 0.172153 0.174357 0.185678 0.189568 0.193495 0.197729 0.201319 0.208114 0.212695 0.221829 0.236532 0.246246 0.248771 0.264492 0.270541 0.276171 0.281719 0.287900 0.296222 0.300384 0.306148 0.322175 0.326190 0.334052 0.339102 0.359326 0.362625 0.371356 0.388588 0.404251 0.408458 0.419715 0.433924 0.443046 0.456190 0.477501 0.498691 0.505391 0.507816 0.527694 0.544601 0.552078 0.600462 0.623708 0.637276 0.649487 0.695157 0.730560 0.736242 0.769401 0.807419 0.833626 0.844435 0.846143 0.862470 0.867724 0.908972 0.918342 0.954379 0.988675 0.997055 1.014826 1.019216 1.042895 1.051089 1.062114 1.079159 1.093662 1.102325 1.106608 1.124978 1.127561 1.134558 1.139803 1.162152 1.202500 1.230612 1.261014 1.343543 1.383304 1.478274 1.510531 1.684696 1.774313 22.342171 22.489143 22.507503 22.531259 22.546251 22.590925 22.611495 22.676565 22.717010 22.798553 31.494451 41.540622 41.589971 29.116276 29.117503 22.047618 15.956703 15.957981 15.956586 15.957715 15.958611 15.954554 15.954884 15.954938 15.957693 15.957777 2.472037 2.805805 1.865732 1.530719 1.540259 1.447698 1.493174 1.616445 1.592936 1.497362 1.471349 1.485210 1.261168 1.496038 1.395569 1.011497 1.255897 1.270858 1.437042 1.018861 1.349063 1.232703 1.186751 1.752586 1.220319 1.288580 1.474558 1.253957 1.328081 1.165525 1.631151 1.184710 1.809451 1.446888 2.218364 2.420207 1.557789 1.782346 1.750655 1.219181 1.671073 1.844910 1.366216 1.199094 1.228128 1.203561 1.232946 1.025654 1.060092 1.093963 1.040159 1.295917 1.256279 0.961458 1.151580 1.472510 1.400467 1.066906 1.187549 1.427541 1.437953 1.332204 1.483191 1.447997 1.855351 1.311719 1.312106 1.474345 1.316006 1.473913 1.363940 1.301973 1.344234 1.609268 1.429927 1.575773 2.373160 1.969325 1.649206 1.890664 1.823296 1.252176 2.047036 2.255301 2.024485 1.950910 1.545442 2.394493 1.865149 2.464647 1.946593 2.266842 1.901015 2.288722 2.035063 2.349601 2.325238 2.529935 2.205566 2.401084 2.481442 2.250510 2.684633 2.465491 2.517122 3.032967 2.749866 2.808447 2.935048 3.080314 2.847140 2.996303 2.826216 2.967889 2.725280 2.522106 2.993813 2.642118 2.638449 2.533627 2.613452 2.656267 2.652554 2.714370 2.564507 2.763151 2.650179 2.592920 2.738507 2.802014 2.830685 2.902866 2.940784 2.918377 3.005006 3.745238 5.076498 5.426161 57.407790 57.404356 57.390182 57.390904 57.395197 57.400498 57.403325 57.382500 57.398555 57.392953 80.071010 105.848750 105.840208 5.926703586796D+02 PT1793.700S 2018-04-15T21:33:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.286379 -0.243064 -0.103350 -0.519855 0.281710 -0.325139 -0.702921 -0.215949 -0.143984 0.105229 -0.649000 -0.616806 -0.506058 0.193415 0.249319 0.246902 0.233361 0.215802 0.222171 0.240421 0.234225 0.230791 0.242915 0.228851 0.230226 0.234727 0.226605 0.224076 0.236733 0.235025 0.00000 -9.94586 -9.94253 -9.92808 -9.89701 -9.89180 -9.89087 -9.88094 -9.86830 -0.97045 -0.89135 -0.88512 -0.73453 -0.70014 -0.67792 -0.65150 -0.63998 -0.60611 -0.54719 -0.53207 -0.50433 -0.47773 -0.45520 -0.43875 -0.43156 -0.41295 -0.39702 -0.39145 -0.37818 -0.37541 -0.36985 -0.36102 -0.35914 -0.35546 -0.33745 -0.33505 -0.32216 -0.30676 -0.29480 -0.28918 -0.28000 -0.26923 -0.23454 -0.22451 -0.19610 -0.15783 -0.06332 0.01394 0.05526 0.06077 0.06847 0.07354 0.08025 0.09441 0.11309 0.12157 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.78453 0.00293 0.15460 0.22863 1.17464 0.81383 0.79982 0.28711 0.84721 0.84688 0.74786 0.08749 0.08647 0.18874 1.17425 0.81441 0.73401 0.70829 0.95207 0.79338 0.94535 0.21943 0.09130 0.21506 1.17427 0.81441 0.73622 0.69527 0.85500 0.88750 0.94106 0.13059 0.17162 0.20538 1.17436 0.81432 0.75063 0.66489 0.74591 0.91326 0.97003 0.10446 0.16141 0.20677 0.51640 0.29320 0.51107 0.25433 0.51003 0.24482 0.50991 0.25203 0.51205 0.27950 0.51129 0.27443 0.51654 0.24961 0.51629 0.24793 0.50862 0.24916 0.50938 0.24283 0.51239 0.25921 0.51134 0.25577 0.51184 0.25577 0.51034 0.25632 0.51413 0.26369 0.51036 0.25437 0.51033 0.25427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.295484 -0.287170 -0.086679 -0.496787 0.260848 -0.289702 -0.695633 -0.235382 -0.139457 0.119943 -0.647558 -0.611324 -0.506046 0.190402 0.234596 0.245144 0.238055 0.208453 0.214272 0.233845 0.235781 0.242216 0.247798 0.228401 0.232887 0.232385 0.233342 0.222185 0.235267 0.235402 0.00000 -2.27147160e+00 6.04312943e-01 8.15790459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7735 1.5360 0.2074 5.9779 -48.6545 -81.2921 -82.1212 3.7718 1.4136 0.9136 22.0348 -10.6028 -11.4320 3.7718 1.4136 0.9136 -46.1235 -9.8766 15.2860 -24.2462 -16.1333 1.8025 7.1427 -5.4732 9.1009 -9.1647 -3629.1031 -862.0447 -182.0508 -40.4362 22.6239 17.2636 -9.4752 21.2015 -9.2378 -893.5303 -800.5666 -173.9696 7.0876 25.1282 -17.3098 0 -595.6584347 8.901E-9 2.287E-5 16.3823111,-7.8829317,-8.4993794,2.804275,1.0509411,0.6792662 C01 [X(C10H17N1O2)] -2.2714716 0.6043129 0.081579 @ 0.000024273 0.000012162 0.000004183 -0.000011812 0.000089006 0.000014839 -0.000033480 -0.000015534 -0.000019008 0.000003405 0.000025252 -0.000022239 -0.000032394 0.000019820 0.000013162 0.000047895 -0.000013641 -0.000009196 -0.000010178 -0.000017541 0.000043718 -0.000034195 0.000007748 0.000009551 0.000015618 0.000013041 0.000001733 0.000026934 -0.000137399 -0.000035558 0.000014245 -0.000011885 0.000012774 0.000039340 0.000020822 0.000018486 -0.000034529 0.000020105 -0.000003297 -0.000000693 -0.000007478 0.000013650 -0.000001350 -0.000005848 -0.000002383 -0.000008990 0.000002224 -0.000005612 0.000003963 0.000004852 -0.000007330 0.000000400 0.000008604 0.000002536 -0.000001910 0.000005713 -0.000006265 0.000006099 0.000000647 -0.000003742 -0.000001420 0.000000118 -0.000006032 -0.000001273 0.000002680 0.000004819 0.000002503 0.000001618 0.000007553 -0.000000956 0.000000297 0.000002682 -0.000009929 -0.000008777 -0.000002196 -0.000008205 -0.000007917 -0.000004195 -0.000009928 -0.000002529 -0.000002577 0.000006133 -0.000001442 -0.000005473 0.000003715 -0.000000035 -0.000012801 0.000006720 -0.000004684 -0.000001781 166.11249999999995 AuxInfo=1/0/N:7,11,12,13,4,8,6,9,5,10,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:30OO1NCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s3s8;s1s2s5;s3;s3;s1;s4;s4;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000287010 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:7,11,12,13,4,8,6,9,5,10,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:30OO1NCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s3s8;s1s2s5;s3;s3;s1;s4;s4;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20031.inp" -scrdir="/scratch/" chk=000287010-Freq.chk nprocshared=4 mem=3GB #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 000287010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000133 0.000028 0.085969 0.021037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.356955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.5099922623 164 380 164 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:7,11,12,13,4,8,6,9,5,10,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:30OO1NCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s3s8;s1s2s5;s3;s3;s1;s4;s4;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334046 0.000000 7.381153 6.458317 0.000000 2.760242 3.795177 5.471538 0.000000 2.395763 2.457899 4.996479 1.520449 0.000000 3.659713 2.864654 3.768928 2.567433 1.387764 0.000000 3.327498 4.530533 6.028128 1.553005 2.558412 3.460352 0.000000 4.923629 4.298455 2.474226 3.104543 2.530334 1.439286 3.840935 0.000000 6.117090 5.082280 1.379362 4.491535 3.772098 2.462299 5.154775 1.389225 0.000000 1.417487 1.264667 6.199592 2.593661 1.475647 2.430759 3.386253 3.815233 4.878098 0.000000 7.745268 7.239176 1.468500 5.434966 5.370266 4.390715 5.868136 2.952657 2.469601 6.742868 0.000000 8.593386 7.396550 1.469729 6.870464 6.252970 4.935480 7.387100 3.798653 2.483664 7.327232 2.518437 0.000000 1.476002 2.698464 8.634488 4.234838 3.745199 4.866199 4.672879 6.223951 7.316545 2.438508 9.113516 9.760243 0.000000 3.783577 4.579452 4.884786 1.106986 2.161629 2.723248 2.185468 2.757172 4.103963 3.468339 4.647558 6.336757 5.251559 0.000000 2.412686 3.978109 6.423557 1.103977 2.155805 3.386339 2.172945 4.059760 5.430599 2.733133 6.365228 7.826291 3.796562 1.776483 0.000000 3.937568 2.441944 4.045480 3.528390 2.114029 1.101079 4.365883 2.175080 2.666483 2.539707 4.963459 4.958948 4.891631 3.793229 4.228528 0.000000 2.838321 4.235153 6.823731 2.194732 2.827568 3.886777 1.104234 4.555818 5.833186 3.162573 6.809963 8.120422 3.985953 3.101913 2.513674 4.604486 0.000000 4.081498 5.549460 6.627276 2.205913 3.516014 4.411820 1.106405 4.599569 5.908418 4.353982 6.236397 8.025222 5.379944 2.518347 2.520790 5.382195 1.789151 0.000000 4.066435 4.785640 5.381714 2.206338 2.821327 3.304878 1.105596 3.428178 4.601559 3.803638 5.229980 6.673882 5.386242 2.562865 3.101060 4.183507 1.788668 1.793390 0.000000 5.130437 4.980168 2.766257 2.800666 2.809093 2.190603 3.419649 1.095793 2.157365 4.255971 2.656083 4.218185 6.538437 2.158428 3.770725 3.141617 4.327422 3.962759 3.019035 0.000000 6.242307 4.815540 2.089543 5.070027 4.060407 2.672653 5.768667 2.144783 1.097360 4.891355 3.430708 2.616622 7.285855 4.857227 5.956630 2.403594 6.295308 6.633592 5.240820 3.118963 0.000000 7.587312 7.255820 2.143374 5.189931 5.276020 4.433142 5.333891 3.047223 2.851729 6.672789 1.109444 3.171921 8.979306 4.470460 6.182984 5.103960 6.272748 5.640318 4.576580 2.563858 3.844863 0.000000 7.357951 7.058748 2.125243 4.951579 5.044365 4.226617 5.572124 2.853254 2.744916 6.454209 1.106325 3.333351 8.755591 4.034787 5.767418 4.925495 6.571503 5.855498 5.120603 2.348295 3.766705 1.793307 0.000000 8.839658 8.289958 2.111135 6.505087 6.463774 5.458314 6.914485 4.026863 3.371817 7.828464 1.101943 2.558978 10.205702 5.672828 7.411476 5.967448 7.873332 7.218175 6.255729 3.745377 4.198306 1.794662 1.790850 0.000000 9.352466 8.203045 2.129699 7.537558 6.998882 5.710534 8.153467 4.525912 3.276650 8.108306 2.785359 1.106369 10.539658 6.892527 8.436617 5.770854 8.950995 8.720014 7.497750 4.834033 3.460563 3.640360 3.448229 2.455166 0.000000 8.459599 7.001798 2.114307 7.060309 6.220872 4.843084 7.651424 3.962719 2.574093 7.117503 3.442096 1.102374 9.510708 6.656317 7.985163 4.622376 8.276729 8.402639 6.977819 4.625982 2.227008 4.067208 4.136068 3.623207 1.788466 0.000000 9.125037 7.965478 2.144697 7.356073 6.799883 5.518645 7.659357 4.371462 3.149293 7.882597 2.865290 1.109263 10.297620 6.859637 8.374608 5.565609 8.371451 8.269189 6.826295 4.702740 3.304731 3.198566 3.877594 2.761074 1.795314 1.790277 0.000000 2.055194 3.770583 9.433102 4.606769 4.450805 5.693990 4.899550 6.978632 8.155970 3.326163 9.787800 10.625436 1.100085 5.621260 3.980365 5.850740 4.146577 5.415149 5.742604 7.156739 8.217482 9.599711 9.369723 10.881593 11.388578 10.443535 11.148791 0.000000 2.131868 2.675047 8.792989 4.751268 4.097123 5.070530 4.959844 6.453001 7.453276 2.731263 9.365011 9.831546 1.103801 5.810322 4.518561 4.954730 4.147130 5.756524 5.510957 6.857341 7.326823 9.173810 9.131144 10.458193 10.685531 9.521564 10.287844 1.816977 0.000000 2.131541 2.676955 8.791503 4.755461 4.090556 5.067456 5.458447 6.455878 7.455523 2.728810 9.363045 9.859944 1.103793 5.666641 4.278122 4.949841 4.903890 6.187595 6.152944 6.866345 7.330079 9.355678 8.964987 10.432579 10.581181 9.531899 10.486501 1.816848 1.792569 0.000000 C10H17NO2 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 0 166.11249999999995 AuxInfo=1/0/N:7,11,12,13,4,8,6,9,5,10,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:30OO1NCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s3s8;s1s2s5;s3;s3;s1;s4;s4;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6821955 0.2859257 0.2512440 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= 6328 NPrTT= 31699 LenC2= 5678 LenP2D= 18633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.31D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.349549903164 -595.446866760209 -0.097316857045 -595.499236583301 -0.052369823091 -595.050466963898 0.448769619402 -595.626774174231 -0.576307210333 -595.655264067316 -0.028489893085 -595.658073502916 -0.002809435600 -595.658347936491 -0.000274433576 -595.658376513944 -0.000028577453 -595.658386670573 -0.000010156629 -595.658416761941 -0.000030091368 -595.658416818856 -0.000000056915 -595.658416910158 -0.000000091301 -595.658416983867 -0.000000073710 -595.658417004281 -0.000000020414 -595.658417004630 -0.000000000349 -595.658417004641 -0.000000000011 -595.658417004653 -0.000000000011 -595.658417005 18 5.926704616795e+02 -2.930093599791e+03 9.712547288448e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791996. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.13D-15 1.08D-09 XBig12= 1.15D+03 3.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 4.03D+02 3.59D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 1.07D+00 1.56D-01. 90 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 1.53D-04 1.44D-03. 44 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 9.15D-09 9.59D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 7.90D-13 8.71D-08. 1 vectors produced by pass 6 Test12= 6.13D-15 1.08D-09 XBig12= 2.71D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.791 -4.775 117.334 2.723 -4.300 78.622 560.289 -21.323 206.348 10.715 -16.612 122.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1096.300S 2018-04-15T21:38:39.000+02:00 -18.77612 -18.72192 -14.04634 -9.99177 -9.94710 -9.94585 -9.94253 -9.92808 -9.89701 -9.89179 -9.89086 -9.88093 -9.86829 -0.97045 -0.89135 -0.88512 -0.73453 -0.70013 -0.67792 -0.65150 -0.63998 -0.60611 -0.54718 -0.53207 -0.50433 -0.47773 -0.45520 -0.43875 -0.43156 -0.41294 -0.39702 -0.39145 -0.37818 -0.37541 -0.36984 -0.36102 -0.35914 -0.35546 -0.33745 -0.33505 -0.32216 -0.30676 -0.29479 -0.28918 -0.27999 -0.26923 -0.23454 -0.22451 -0.19610 -0.15782 -0.06332 0.01395 0.05527 0.06078 0.06847 0.07354 0.08026 0.09441 0.11308 0.12157 0.12400 0.13087 0.13656 0.14567 0.14836 0.16844 0.16916 0.17216 0.17436 0.18568 0.18956 0.19350 0.19773 0.20132 0.20812 0.21270 0.22183 0.23654 0.24624 0.24877 0.26449 0.27054 0.27618 0.28172 0.28792 0.29623 0.30039 0.30616 0.32218 0.32620 0.33406 0.33911 0.35934 0.36263 0.37138 0.38859 0.40426 0.40847 0.41973 0.43393 0.44305 0.45620 0.47750 0.49870 0.50539 0.50781 0.52770 0.54458 0.55209 0.60047 0.62371 0.63728 0.64948 0.69516 0.73056 0.73624 0.76940 0.80741 0.83363 0.84442 0.84614 0.86247 0.86773 0.90897 0.91834 0.95438 0.98868 0.99706 1.01483 1.01923 1.04289 1.05109 1.06211 1.07916 1.09366 1.10233 1.10661 1.12498 1.12756 1.13457 1.13980 1.16216 1.20251 1.23061 1.26103 1.34355 1.38334 1.47829 1.51055 1.68469 1.77431 22.34217 22.48915 22.50750 22.53126 22.54625 22.59093 22.61150 22.67657 22.71701 22.79856 31.49445 41.54062 41.58997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.295499 -0.287168 -0.086698 -0.496694 0.260860 -0.289682 -0.695687 -0.235434 -0.139377 0.119945 -0.647565 -0.611355 -0.506052 0.190382 0.234565 0.245149 0.238053 0.208451 0.214277 0.233835 0.235774 0.242216 0.247796 0.228413 0.232892 0.232395 0.233347 0.222188 0.235268 0.235405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.295499 -0.287168 -0.086698 -0.071748 0.260860 -0.044533 -0.034906 -0.001599 0.096397 0.119945 0.070861 0.087279 0.186808 0.00000 2.26566437e+00 6.30600685e-01 -2.76937565e-02 2.75791023e+02 -4.77536161e+00 1.17334474e+02 2.72308582e+00 -4.30040424e+00 7.86224938e+01 -15.9413 -7.7072 -0.0005 0.0003 0.0008 5.0019 30.0158 44.2254 52.1796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5019 44.2146 52.1319 73.2174 77.1589 95.1898 107.2547 134.8414 151.9282 169.2149 205.0238 213.9166 236.7907 249.8918 280.2443 288.2713 339.4987 386.9545 388.7090 432.4542 489.7290 554.7762 576.0691 655.6397 716.4442 749.3567 791.5564 828.7243 853.6543 905.5024 909.0224 970.7723 979.0133 1037.6088 1061.2769 1066.4344 1075.6156 1092.7979 1100.9742 1112.9843 1129.0723 1144.1199 1189.6449 1218.1405 1239.4561 1265.5982 1292.4853 1303.4141 1337.0230 1368.5743 1377.8914 1392.7598 1422.2461 1434.5385 1448.8782 1450.5460 1462.7015 1466.0699 1469.2214 1470.5010 1477.2330 1489.7326 1491.3109 1495.1683 1575.2772 1610.3027 1652.6536 2950.2960 2957.0054 2975.0242 2993.3804 2994.8772 3030.3874 3032.5522 3052.2215 3071.1780 3087.1220 3088.2964 3091.9144 3095.2604 3101.6093 3121.2057 3134.1458 3135.5995 2.9415 2.6637 3.7657 3.3932 2.4115 1.5976 1.3252 1.7627 1.6179 2.3983 1.9890 1.2569 3.4722 3.6961 2.5047 1.9306 3.3100 3.5977 3.6639 2.6481 4.4464 4.0628 3.8084 3.0365 6.9243 3.5861 1.3747 1.7590 3.7037 1.3264 2.9913 1.8052 1.8953 3.1460 1.4860 1.8694 1.9691 1.2482 1.7905 1.2664 1.3598 1.4396 1.8803 2.6471 1.7304 1.3895 1.7308 1.3174 2.0405 1.4478 1.5162 2.5011 1.1991 1.1426 1.0508 1.2202 1.0473 1.0548 1.0453 1.0425 1.0635 1.0783 1.0573 1.1399 7.8404 6.2996 5.4568 1.0384 1.0400 1.0350 1.0618 1.0307 1.0978 1.0971 1.0977 1.0988 1.0940 1.0963 1.1038 1.0981 1.0981 1.0929 1.1041 1.0871 0.0014 0.0031 0.0060 0.0107 0.0085 0.0085 0.0090 0.0189 0.0220 0.0405 0.0493 0.0339 0.1147 0.1360 0.1159 0.0945 0.2248 0.3174 0.3262 0.2918 0.6283 0.7367 0.7446 0.7691 2.0941 1.1865 0.5075 0.7118 1.5902 0.6408 1.4563 1.0024 1.0703 1.9956 0.9861 1.2526 1.3422 0.8783 1.2787 0.9243 1.0213 1.1103 1.5679 2.3143 1.5663 1.3113 1.7035 1.3186 2.1492 1.5977 1.6960 2.8585 1.4291 1.3854 1.2997 1.5127 1.3201 1.3357 1.3295 1.3282 1.3674 1.4099 1.3854 1.5015 11.4632 9.6245 8.7812 5.3252 5.3579 5.3971 5.6054 5.4467 5.9400 5.9446 6.0254 6.1062 6.1428 6.1605 6.2170 6.1987 6.2241 6.2733 6.3899 6.2973 1.2030 1.8940 3.6474 0.6967 1.6929 1.2632 0.5642 0.8092 0.8040 1.6688 5.9458 1.0483 2.8497 3.1774 2.9714 5.4247 16.5480 3.2942 1.5331 5.3914 4.5313 1.6411 9.0003 6.2330 14.0489 20.1235 9.1127 17.0759 32.9382 23.1605 2.0291 35.4661 44.9377 42.6889 62.1153 69.7681 453.0302 1.4207 2.0603 0.6890 20.4173 79.3089 141.0448 184.5525 78.2412 24.8240 12.6266 15.2673 43.8205 15.5631 89.4883 155.9077 56.5842 22.4555 11.2780 12.9747 27.7918 17.2752 10.5222 5.5110 10.2636 16.0148 18.2411 50.4593 650.2325 5.1350 612.0179 64.5586 168.3369 46.1330 39.3230 57.6912 43.4490 30.2900 2.4456 58.4035 15.6888 17.9304 33.7344 7.2657 31.1606 4.0232 24.6421 29.7882 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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