Gaussian 09 GINC-KIMIK2107 CBGUSER 000145564 EM64L-G09RevD.01 21-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:15,16,4,5,6,13,14,11,12,9,7,10,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1/rA:37O1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;;s7;s2;s9;s8;s8;s10s11;s10s12;s7;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28349.inp" -scrdir="/scratch/" chk=000145564.chk nprocshared=8 mem=21GB #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 000145564 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 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 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 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 9 4 5 6 17 18 19 20 21 22 23 24 25 8 15 16 26 11 12 10 27 13 14 13 28 14 29 30 31 32 33 34 35 36 37 1.2762 1.4698 1.3169 1.5234 1.5225 1.5231 1.0968 1.0968 1.0967 1.095 1.0965 1.0962 1.0965 1.0965 1.0945 1.4914 1.5405 1.5405 1.0986 1.3949 1.3949 1.4691 1.1009 1.3876 1.3877 1.3949 1.0867 1.3949 1.0866 1.0864 1.0847 1.0953 1.0953 1.0957 1.0958 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 8 8 8 15 15 16 7 7 11 2 2 10 9 9 13 8 8 13 8 8 14 10 10 11 10 10 12 7 7 7 32 32 33 7 7 7 35 35 36 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 9 4 5 6 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 16 26 16 26 26 11 12 12 10 27 27 13 14 14 13 28 28 14 29 29 11 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.6201 122.4595 119.8938 106.9412 106.303 106.5669 112.2074 112.0374 112.296 112.3851 110.1101 112.3756 106.6374 108.3418 106.6713 113.3185 111.4423 110.3178 107.4062 106.6425 107.4188 111.5294 110.1724 113.6154 107.3252 107.5964 106.2747 112.4686 112.4806 108.8298 109.816 106.4387 106.442 120.003 120.0007 119.9962 125.8201 118.3061 115.857 119.512 119.4384 121.0496 119.9966 120.9564 119.047 120.0099 121.2034 118.7832 119.4797 121.0952 119.425 119.4679 122.9293 117.5235 111.9563 110.5076 110.7909 107.724 107.8288 107.8753 110.7917 110.4971 111.9801 107.872 107.8315 107.7095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 9 9 9 1 1 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 15 15 16 16 26 26 8 8 8 16 16 16 26 26 26 8 8 8 15 15 15 26 26 26 7 7 12 12 7 7 11 11 2 2 27 27 9 9 14 14 9 9 13 13 8 8 28 28 8 8 29 29 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 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 5 6 4 5 6 10 27 10 27 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 28 13 28 14 29 14 29 13 14 13 14 11 30 11 30 12 31 12 31 10 30 10 30 10 31 10 31 -0.0038 120.0459 -119.993 178.1643 -61.7861 58.1751 -2.1399 176.3001 179.7838 -1.7762 61.1598 179.8815 -61.3602 -55.0282 63.6935 -177.5483 177.5745 -63.7038 55.0544 66.2837 -54.9994 -174.2331 -177.1441 61.5727 -57.661 -49.8849 -171.1681 69.5982 52.8943 171.9713 -68.9201 -63.7461 55.3309 174.4395 168.904 -72.019 47.0896 -117.7004 62.4103 117.6775 -62.2119 -0.0171 -179.9064 -65.25 174.6682 55.1595 60.8255 -59.2563 -178.7651 175.6601 55.5783 -63.9305 -55.0852 -174.5835 65.3443 178.8462 59.3479 -60.7243 64.0137 -55.4846 -175.5568 -179.9071 0.104 -0.0177 179.9933 179.913 0.5921 0.0236 -179.2973 147.8765 -32.0599 -30.5972 149.4663 -179.9298 -0.0264 0.0056 179.909 179.9357 -3.3844 0.0003 176.6802 0.0032 -179.9019 179.9924 0.0873 -0.0149 -176.8727 179.3223 2.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8508 LenP2D= 27618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.34D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00233 0.00422 0.00456 0.00468 0.00764 0.00871 0.00874 0.01616 0.01895 0.01936 0.02071 0.02156 0.02158 0.02176 0.02201 0.02220 0.02286 0.02417 0.02988 0.03790 0.04738 0.04831 0.05412 0.05417 0.05439 0.05465 0.05477 0.05481 0.05545 0.05775 0.05776 0.05778 0.05795 0.05801 0.06230 0.14242 0.15374 0.15673 0.15901 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16048 0.16108 0.16397 0.16859 0.18368 0.21978 0.22952 0.23414 0.24234 0.24983 0.25659 0.25740 0.28468 0.28536 0.29940 0.30121 0.30700 0.31343 0.33423 0.33650 0.33861 0.33928 0.34045 0.34055 0.34071 0.34073 0.34083 0.34116 0.34153 0.34166 0.34185 0.34203 0.34212 0.34216 0.34277 0.34420 0.35191 0.35218 0.35222 0.35501 0.36962 0.41846 0.42417 0.45718 0.46300 0.46905 0.47602 0.50666 0.67360 0.71328 RFO step: Lambda=-5.48087337D-07. 1 2 3 0.00136700 0.00000139 0.00000000 0.00000067 0.00000012 0.00000012 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 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 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 2.51639 2.96037 2.54148 2.90992 2.92632 2.92600 2.08120 2.08826 2.08185 2.08638 2.08645 2.08841 2.08644 2.08827 2.08623 2.89154 2.93425 2.93395 2.09590 2.68322 2.68426 2.74536 2.06581 2.70216 2.70580 2.65742 2.07350 2.66016 2.07320 2.07472 2.06285 2.08955 2.09011 2.08778 2.08781 2.09008 2.08954 2.03944 2.16499 2.07875 1.87776 1.89030 1.89536 1.92521 1.92432 1.94893 1.94082 1.89620 1.94129 1.90532 1.87536 1.90435 1.96089 1.92970 1.90938 1.89067 1.88165 1.88962 1.93073 1.90770 1.96343 1.88923 1.89110 1.87957 1.94719 1.94776 1.87655 1.93354 1.87742 1.87768 2.10894 2.12079 2.05345 2.21668 2.01224 2.05426 2.04854 2.17913 2.05552 2.11478 2.08161 2.08679 2.12906 2.08497 2.06915 2.11498 2.08157 2.08664 2.09858 2.06644 2.11817 1.93763 1.92976 1.94061 1.88164 1.88078 1.89137 1.94056 1.92978 1.93792 1.89132 1.88056 1.88163 -0.03260 2.04837 -2.11530 3.11282 -1.08939 1.03012 -0.00048 3.13899 3.13699 -0.00672 1.03817 3.13548 -1.05130 -1.02036 1.07695 -3.10983 3.10228 -1.08359 1.01282 1.12450 -0.99008 -3.06958 -3.10789 1.06071 -1.01878 -0.96166 -3.07624 1.12746 0.97249 3.05109 -1.14512 -1.08079 0.99781 3.08478 3.05566 -1.14893 0.93804 -2.05225 1.08897 2.05748 -1.08449 0.00229 -3.13967 -1.09905 3.09651 0.99469 1.08235 -1.00528 -3.10710 3.13012 1.04249 -1.05933 -1.00025 -3.10199 1.09336 3.10186 1.00012 -1.08771 1.05426 -1.04749 -3.13532 3.14087 -0.00053 -0.00036 3.14143 -3.14101 -0.00014 0.00022 3.14109 3.13855 -0.00312 -0.00089 3.14063 3.14134 -0.00039 -0.00018 3.14128 -3.14148 -0.00033 0.00004 3.14118 0.00035 -3.14111 -3.14144 0.00029 -0.00006 -3.14119 -3.14094 0.00112 0.00004 -0.00014 0.00009 -0.00001 0.00005 0.00011 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00003 -0.00003 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00017 0.00008 0.00009 -0.00006 -0.00002 0.00010 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00010 -0.00004 -0.00007 -0.00010 0.00014 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00003 0.00004 0.00004 0.00006 0.00008 0.00010 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00004 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00015 0.00028 0.00003 0.00008 0.00007 0.00012 0.00002 -0.00009 0.00001 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00003 0.00007 0.00002 -0.00001 -0.00004 -0.00002 0.00002 -0.00016 0.00000 0.00010 0.00009 -0.00006 -0.00001 -0.00010 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00003 -0.00003 -0.00017 0.00011 0.00006 -0.00042 -0.00004 0.00001 0.00011 0.00014 0.00017 -0.00011 0.00000 -0.00005 0.00016 -0.00014 0.00014 -0.00002 0.00002 -0.00010 0.00006 0.00000 0.00005 0.00000 -0.00014 0.00003 0.00003 0.00002 0.00007 0.00001 0.00005 -0.00013 0.00002 0.00002 0.00003 0.00003 0.00000 -0.00003 0.00011 -0.00026 0.00016 -0.00003 0.00012 -0.00009 -0.00001 -0.00002 0.00003 0.00007 -0.00009 0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00020 0.00020 -0.00009 0.00004 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00004 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-0.00033 0.00007 0.00013 -0.00008 -0.00050 -0.00009 -0.00051 2.51634 2.95993 2.54154 2.90987 2.92639 2.92620 2.08118 2.08832 2.08187 2.08637 2.08651 2.08839 2.08647 2.08829 2.08626 2.89155 2.93421 2.93398 2.09591 2.68325 2.68423 2.74531 2.06567 2.70217 2.70579 2.65736 2.07351 2.66026 2.07319 2.07474 2.06279 2.08956 2.09014 2.08781 2.08785 2.09014 2.08959 2.03908 2.16507 2.07902 1.87759 1.89032 1.89616 1.92501 1.92397 1.94883 1.94082 1.89616 1.94144 1.90523 1.87544 1.90424 1.96075 1.92972 1.90945 1.89059 1.88181 1.88960 1.93080 1.90768 1.96372 1.88918 1.89102 1.87935 1.94725 1.94764 1.87678 1.93347 1.87729 1.87771 2.10900 2.12077 2.05342 2.21695 2.01230 2.05394 2.04822 2.17946 2.05551 2.11479 2.08161 2.08678 2.12910 2.08498 2.06911 2.11501 2.08164 2.08653 2.09854 2.06656 2.11808 1.93761 1.92974 1.94064 1.88161 1.88082 1.89136 1.94057 1.92984 1.93777 1.89133 1.88054 1.88173 -0.03446 2.04620 -2.11709 3.11421 -1.08832 1.03158 0.00206 -3.14105 3.13603 -0.00708 1.03847 3.13565 -1.05120 -1.01989 1.07729 -3.10955 3.10326 -1.08275 1.01359 1.12426 -0.99014 -3.06966 -3.10842 1.06037 -1.01916 -0.96285 -3.07724 1.12642 0.97263 3.05119 -1.14512 -1.08073 0.99782 3.08470 3.05628 -1.14835 0.93853 -2.05312 1.08834 2.05673 -1.08499 0.00144 -3.14027 -1.10023 3.09538 0.99356 1.08101 -1.00656 -3.10838 3.12869 1.04112 -1.06070 -1.00051 -3.10231 1.09298 3.10165 0.99986 -1.08804 1.05422 -1.04757 -3.13547 3.14117 -0.00068 -0.00031 3.14103 -3.14108 -0.00019 0.00040 3.14128 3.13921 -0.00304 -0.00083 3.14010 3.14127 -0.00051 0.00029 -3.14149 -3.14114 0.00041 -0.00020 3.14135 -0.00003 -3.14144 -3.14137 0.00041 -0.00014 3.14150 -3.14103 0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000035 0.007057 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.232578e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 9 4 5 6 17 18 19 20 21 22 23 24 25 8 15 16 26 11 12 10 27 13 14 13 28 14 29 30 31 32 33 34 35 36 37 1.3316 1.5666 1.3449 1.5399 1.5485 1.5484 1.1013 1.1051 1.1017 1.1041 1.1041 1.1051 1.1041 1.1051 1.104 1.5301 1.5527 1.5526 1.1091 1.4199 1.4204 1.4528 1.0932 1.4299 1.4318 1.4062 1.0972 1.4077 1.0971 1.0979 1.0916 1.1057 1.106 1.1048 1.1048 1.106 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 1 1 3 2 2 2 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 8 8 8 15 15 16 7 7 11 2 2 10 9 9 13 8 8 13 8 8 14 10 10 11 10 10 12 7 7 7 32 32 33 7 7 7 35 35 36 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 9 4 5 6 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 16 26 16 26 26 11 12 12 10 27 27 13 14 14 13 28 28 14 29 29 11 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.8512 124.0449 119.1035 107.5875 108.3061 108.5959 110.3061 110.2554 111.6653 111.2008 108.644 111.2278 109.1666 107.45 109.1111 112.3508 110.5638 109.3994 108.3275 107.8108 108.2671 110.6228 109.3032 112.4961 108.2451 108.3521 107.6912 111.5656 111.5985 107.5181 110.7836 107.5682 107.5834 120.8336 121.5124 117.654 127.0065 115.2931 117.7003 117.3724 124.8551 117.7725 121.1682 119.2676 119.5642 121.9861 119.4602 118.5537 121.1792 119.2652 119.5557 120.24 118.3981 121.362 111.0178 110.5668 111.1889 107.81 107.761 108.3673 111.186 110.5685 111.0347 108.3646 107.7479 107.8095 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 9 9 9 1 1 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 15 15 16 16 26 26 8 8 8 16 16 16 26 26 26 8 8 8 15 15 15 26 26 26 7 7 12 12 7 7 11 11 2 2 27 27 9 9 14 14 9 9 13 13 8 8 28 28 8 8 29 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 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 4 5 6 4 5 6 10 27 10 27 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 28 13 28 14 29 14 29 13 14 13 14 11 30 11 30 12 31 12 31 10 30 10 30 10 31 10 -1.8676 117.3631 -121.1976 178.3517 -62.4175 59.0218 -0.0278 -180.1489 179.7361 -0.3851 59.4825 179.6498 -60.235 -58.4624 61.7049 -178.1799 177.7478 -62.085 58.0302 64.4289 -56.7277 -175.8738 -178.069 60.7744 -58.3717 -55.0989 -176.2555 64.5984 55.7198 174.8146 -65.6105 -61.9247 57.1701 176.7449 175.0762 -65.829 53.7459 -117.5854 62.3932 117.885 -62.1365 0.1313 -179.8901 -62.9707 177.4167 56.9914 62.0142 -57.5983 -178.0236 179.3427 59.7302 -60.6951 -57.31 -177.7311 62.6449 177.7236 57.3025 -62.3215 60.4044 -60.0167 -179.6407 179.9586 -0.0301 -0.0208 179.9905 -179.9667 -0.0078 0.0126 179.9714 179.8256 -0.179 -0.0508 179.9447 179.9854 -0.0221 -0.0104 -180.0179 -179.9933 -0.0192 0.0021 179.9762 0.0202 -179.9722 -179.9911 0.0164 -0.0035 180.0232 -179.9627 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:15,16,4,5,6,13,14,11,12,9,7,10,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1/rA:37O1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;;s7;s2;s9;s8;s8;s10s11;s10s12;s7;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.276183 0.000000 2.351224 1.469823 0.000000 2.526574 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7.731634 4.035688 5.129812 7.578777 6.697870 6.412522 5.336447 9.769805 9.552800 0.000000 3.750388 3.471870 2.163405 1.105059 2.769733 2.771873 10.265463 8.760124 4.632819 5.962192 8.390023 7.866398 7.091954 6.461205 10.815613 10.824143 1.798111 0.000000 2.583063 2.753226 2.193928 1.101668 3.503763 2.776630 9.182917 7.730909 4.026461 5.125459 7.566920 6.708344 6.397128 5.348242 9.539572 9.792001 1.776020 1.797773 0.000000 4.003910 2.827971 2.217489 3.512815 1.104067 2.807784 8.301326 6.815451 2.830923 4.104677 6.004049 6.444815 4.645991 5.211050 9.253499 8.870385 3.813611 3.776708 4.376681 0.000000 3.407460 2.736935 2.195023 2.793030 1.104103 3.521095 8.597982 7.131084 3.323610 4.486416 6.633412 6.467258 5.385566 5.181404 9.532826 8.926953 2.584752 3.152375 3.798717 1.790149 0.000000 4.384992 3.491142 2.180866 2.756057 1.105140 2.838451 9.799820 8.288655 4.081349 5.471465 7.612485 7.711569 6.246713 6.370712 10.653678 10.321240 3.094587 2.530651 3.780827 1.785140 1.790337 0.000000 3.460081 2.735336 2.195616 2.802200 3.520943 1.104095 8.567025 7.098155 3.271347 4.445574 6.569868 6.463824 5.311571 5.182477 8.909561 9.512215 3.803144 3.170687 2.591813 3.809477 4.362601 3.857406 0.000000 4.405611 3.492900 2.179415 2.743674 2.847235 1.105065 9.796102 8.284008 4.067122 5.462929 7.595351 7.717978 6.225042 6.378012 10.328508 10.648344 3.772110 2.521202 3.071963 3.196457 3.858748 2.677472 1.790021 0.000000 4.047539 2.845480 2.219079 3.512693 2.799917 1.103984 8.313695 6.826200 2.821551 4.107969 5.993272 6.472835 4.625543 5.240380 8.908410 9.255216 4.377002 3.772405 3.815931 2.592495 3.810017 3.167370 1.790352 1.783653 0.000000 7.479365 7.344867 8.764345 9.831515 9.078232 9.061422 1.109100 2.143149 6.265955 4.860012 2.596778 3.455453 4.001572 4.616542 2.163499 2.163558 9.838518 10.815040 9.832172 8.548461 9.030616 10.147449 8.982249 10.136776 8.549388 0.000000 3.303940 2.063997 2.601882 4.083061 2.813598 2.756282 6.395483 4.896073 1.093181 2.186806 4.040905 4.648829 2.635733 3.509431 7.210443 7.212462 4.500054 4.750400 4.476853 2.265345 3.338576 3.741754 3.240001 3.706592 2.205121 6.631570 0.000000 6.404766 5.896637 7.116461 8.387614 7.294584 7.259423 2.763710 2.177939 4.631492 3.459413 1.097247 3.427713 2.168894 3.923097 3.860838 3.864410 8.540546 9.260340 8.523051 6.613949 7.410349 8.301964 7.331022 8.277955 6.591302 2.327973 4.706298 0.000000 4.664957 5.164056 6.729714 7.303433 7.377707 7.395724 2.781803 2.180396 4.710781 3.447078 3.428760 1.097088 3.904545 2.159069 3.038254 3.034789 7.102255 8.396719 7.121292 7.315352 7.141042 8.461338 7.158137 8.475544 7.354545 3.836829 5.618154 4.340768 0.000000 4.896967 3.999539 4.922708 6.339666 5.013908 4.961935 4.734724 3.450435 2.655459 2.187450 2.169336 3.905378 1.097894 3.447628 5.704605 5.708187 6.638118 7.084238 6.613158 4.259738 5.326419 5.951556 5.223291 5.916436 4.211656 4.672136 2.354653 2.489181 5.002427 0.000000 2.164727 2.803906 4.337609 4.804960 5.127426 5.153555 4.758772 3.465509 2.790932 2.174519 3.917420 2.184656 3.435535 1.091612 5.196792 5.195237 4.633715 5.901104 4.660059 5.278890 4.937851 6.164501 4.972362 6.183229 5.323749 5.592431 3.867135 5.014634 2.500408 4.345187 0.000000 6.830232 7.198759 8.738814 9.409146 9.469347 9.111807 2.205731 2.839768 6.549578 5.179328 4.116344 2.927248 5.109449 4.209918 1.105743 2.831510 9.352319 10.484477 9.108625 9.274138 9.374016 10.546992 8.733219 10.212023 8.925703 3.095667 7.291313 4.581682 2.459510 6.100362 4.732381 0.000000 8.329654 8.522318 10.035947 10.862755 10.635802 10.321015 2.200217 3.508582 7.679521 6.252508 4.527767 4.193888 5.793873 5.540550 1.106037 2.789175 10.842315 11.914218 10.634697 10.288988 10.569682 11.719068 10.005969 11.422926 9.980125 2.503391 8.259822 4.571578 3.965352 6.635863 6.246911 1.787209 0.000000 7.238493 7.313661 8.761493 9.638478 9.480585 8.863449 2.207190 2.794938 6.446209 5.104553 3.571488 3.460765 4.653221 4.574758 1.104804 3.524451 9.764362 10.652154 9.358974 9.128587 9.565811 10.527187 8.480006 9.951980 8.498411 2.518440 6.972337 3.731177 3.542123 5.447230 5.332480 1.785656 1.792765 0.000000 7.247135 7.321179 8.765827 9.663746 8.860108 9.467170 2.207021 2.797836 6.452623 5.110438 3.577515 3.462168 4.660352 4.578173 3.524393 1.104820 9.393842 10.671547 9.800450 8.454927 8.508827 9.947106 9.540369 10.517847 9.115067 2.516579 6.979199 3.737510 3.541177 5.455576 5.334609 3.853430 3.800784 4.382482 0.000000 8.330543 8.523584 10.035901 10.872811 10.316460 10.628209 2.200085 3.508923 7.681029 6.253716 4.531196 4.191392 5.797188 5.539207 2.786805 1.106025 10.645709 11.921477 10.861381 9.945632 10.025160 11.417202 10.547586 11.714007 10.292417 2.505388 8.262372 4.576901 3.960191 6.640620 6.244116 3.160743 2.562595 3.800385 1.792737 0.000000 6.829095 7.196830 8.734844 9.418084 9.090556 9.467151 2.205797 2.837873 6.547240 5.176983 4.115985 2.922685 5.108628 4.205965 2.834228 1.105737 9.112059 10.489643 9.379698 8.871587 8.726626 10.192745 9.367956 10.544481 9.281896 3.095849 7.289428 4.582611 2.453297 6.100391 4.727357 2.661545 3.168396 3.854345 1.785516 1.787190 0.000000 1.5141527 0.1955339 0.1877523 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8416 LenP2D= 27149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.651869565691 -674.690370121704 -0.038500556013 -674.856494752531 -0.166124630827 -673.573469990472 1.283024762059 -674.938408057747 -1.364938067276 -675.060305992817 -0.121897935070 -675.079885871000 -0.019579878183 -675.084479726457 -0.004593855456 -675.084958440885 -0.000478714428 -675.084969296384 -0.000010855499 -675.084972221828 -0.000002925443 -675.084938311516 0.000033910312 -675.084938328555 -0.000000017039 -675.084938191851 0.000000136704 -675.084938624420 -0.000000432570 -675.084938641273 -0.000000016853 -675.084938641850 -0.000000000577 -675.084938641885 -0.000000000035 -675.084938641872 0.000000000013 -675.084938642 19 6.727448484843e+02 -3.750394328445e+03 1.312556249218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523232. IVT= 143864 IEndB= 143864 NGot= 2818572288 MDV= 2608231669 LenX= 2608231669 LenY= 2608190424 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.11302366e-01 9.88392281e-01 3.52406061e-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 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 0.015086471 -0.059268559 -0.015366181 0.019508276 0.021328742 0.004359528 -0.016404461 0.004558820 0.001479997 -0.015123768 -0.004859124 -0.001121548 -0.012913180 0.002172809 0.012096888 -0.014610391 0.008334270 -0.008392795 0.020159974 -0.003769138 -0.000586882 0.014079625 -0.000392974 -0.002373368 0.022612640 0.038374226 0.009355817 -0.048204981 -0.003976626 0.000117540 -0.004103307 0.009837984 -0.002204825 -0.007798514 -0.006429778 0.004351553 0.009232548 0.016623427 -0.003000350 0.018129144 -0.024767681 0.008553662 -0.000642871 0.000942599 -0.003059137 -0.000178039 0.002689242 0.002054755 0.003960118 -0.001725303 0.000748289 -0.006301105 0.004891601 0.001668170 0.003934734 -0.000941925 -0.001847084 0.003472184 0.004645527 -0.000615329 0.001877380 -0.004779627 0.002093955 -0.006503273 0.000197496 0.000565480 0.002156545 -0.002703204 -0.004222236 -0.006445467 0.000090000 -0.000319521 0.003496355 0.003721821 0.003028539 0.000910968 0.006824014 -0.002110030 -0.001458757 -0.006091717 -0.002880882 0.005901340 0.003585904 -0.001529767 0.004473994 -0.004657860 0.001201845 -0.004913669 0.005009963 -0.001384976 -0.007845806 -0.001035396 -0.002809921 -0.002689182 -0.005789124 0.002155868 0.007048981 -0.000447359 -0.000150773 -0.002528901 0.000567853 -0.005817249 -0.001636406 0.003823173 0.004862964 0.006883746 -0.000582747 -0.000607113 -0.002622947 -0.006001329 0.001705116 0.059268559 0.011083576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -675.110715577081 -675.110772232393 -0.000056655311 -675.110770091040 0.000002141352 -675.110772455998 -0.000002364958 -675.110934739070 -0.000162283071 -675.110934830163 -0.000000091094 -675.110934805322 0.000000024842 -675.110935000493 -0.000000195172 -675.110935172186 -0.000000171693 -675.110935174291 -0.000000002104 -675.110935174522 -0.000000000232 -675.110935174552 -0.000000000030 -675.110935174547 0.000000000005 -675.110935175 13 6.715609671166e+02 -3.698489963704e+03 1.287334307728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523232. IVT= 143864 IEndB= 143864 NGot= 2818572288 MDV= 2608231669 LenX= 2608231669 LenY= 2608190424 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13271 0.85897 0.97700 0.95906 1.32903 0.84257 1.12629 0.45092 0.21590 0.44370 1.15951 0.83068 0.86449 0.68072 1.00635 0.93861 1.02054 0.14356 -0.00820 0.34952 1.17452 0.81393 0.74375 0.46245 0.72720 0.89418 0.88268 0.05614 -0.00167 -0.00633 1.17423 0.81426 0.72601 0.69838 0.89246 0.88001 0.94216 0.18846 0.13128 0.25568 1.17426 0.81429 0.72697 0.69306 0.92412 0.90681 0.87786 0.20402 0.20783 0.15017 1.17425 0.81429 0.72690 0.69423 0.92392 0.90545 0.87977 0.20686 0.20414 0.15277 1.17432 0.81409 0.72215 0.61137 0.85686 0.90794 0.85310 0.08774 0.16824 0.03970 1.17444 0.81396 0.75825 0.40066 0.90622 0.91553 0.74520 -0.15638 -0.32005 0.19989 1.17425 0.81414 0.75447 0.47507 0.89490 0.88906 0.84120 0.00102 0.17556 0.24314 1.17435 0.81392 0.75337 0.44420 0.89460 0.92669 0.78548 -0.11525 -0.30604 0.21175 1.17439 0.81402 0.74943 0.56276 0.92323 0.92522 0.76734 0.14000 0.16071 0.25867 1.17437 0.81398 0.74883 0.55892 0.92578 0.93048 0.76108 0.07629 0.15760 0.25519 1.17439 0.81399 0.75076 0.56214 0.92620 0.92043 0.76039 0.10378 0.12480 0.26148 1.17440 0.81393 0.75193 0.59017 0.93226 0.94073 0.73209 0.09741 0.14937 0.23770 1.17428 0.81433 0.72659 0.69039 0.91140 0.90477 0.88112 0.21080 0.20982 0.16845 1.17428 0.81433 0.72657 0.69049 0.91065 0.90722 0.87953 0.20946 0.21460 0.16505 0.50816 0.25054 0.50994 0.29857 0.50843 0.25323 0.51249 0.27305 0.50871 0.25235 0.50862 0.27367 0.50866 0.25242 0.50866 0.27221 0.51268 0.27542 0.51812 0.27575 0.51793 0.24631 0.51673 0.25232 0.51676 0.25547 0.51667 0.26900 0.50636 0.18971 0.51130 0.27523 0.51104 0.27815 0.51090 0.26220 0.51090 0.26223 0.51103 0.27816 0.51132 0.27511 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 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 -0.336161 0.014218 0.253153 -0.702937 -0.679369 -0.682570 -0.235515 0.562284 -0.262798 0.416930 -0.475761 -0.402525 -0.398341 -0.419981 -0.691947 -0.692171 0.241298 0.191487 0.238339 0.214459 0.238940 0.217711 0.238917 0.219128 0.211908 0.206128 0.235759 0.230957 0.227771 0.214322 0.303936 0.213466 0.210813 0.226904 0.226869 0.210808 0.213567 0.00000 -4.03985179e-01 1.16841271e+00 -1.93319444e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0268 2.9698 -0.0491 3.1427 -78.2096 -97.4569 -100.9449 -6.4568 -0.1370 0.0305 13.9942 -5.2531 -8.7411 -6.4568 -0.1370 0.0305 -33.7887 22.8580 -10.9682 14.3264 18.7770 -3.0511 -9.3044 0.1533 -4.0681 -0.8737 -6504.0697 -697.1202 -458.7594 13.2291 24.2016 11.9820 2.6839 29.9495 3.5268 -1294.3191 -1258.8069 -206.1020 1.4199 11.2706 22.5592 0 -675.1109352 3.733E-9 4.874E-5 10.4043564,-3.9055397,-6.4988167,-4.8004835,-0.1018754,0.0226727 C01 [X(C14H21N1O1)] -0.4039852 1.1684127 -0.0193319 @ -0.000089483 -0.000054052 0.000149454 -0.000154054 0.000049049 -0.000229567 0.000235558 -0.000056053 0.000019643 0.000045588 -0.000010369 -0.000015452 -0.000061512 0.000040396 0.000050638 -0.000097284 0.000021466 -0.000025789 -0.000012070 -0.000003683 -0.000016955 0.000015896 -0.000021559 0.000021617 0.000096495 0.000090142 0.000056369 -0.000108214 -0.000069380 -0.000042039 -0.000060397 0.000020625 -0.000023509 0.000020616 0.000022952 -0.000039860 0.000033931 0.000019655 0.000033673 0.000014136 -0.000038760 0.000044137 0.000000673 0.000016402 0.000003499 0.000015455 0.000007773 0.000023073 0.000001797 0.000002115 0.000006492 -0.000001588 0.000005045 -0.000005992 -0.000003187 -0.000016845 -0.000010742 0.000023162 -0.000021576 -0.000007980 0.000002958 -0.000004831 0.000016510 0.000011000 -0.000012675 -0.000002550 0.000003017 0.000005852 -0.000019754 0.000002741 0.000009143 0.000004059 -0.000020833 0.000022453 -0.000033089 0.000015519 -0.000005546 -0.000013408 0.000033254 -0.000042872 0.000063733 0.000007804 0.000005568 0.000002702 0.000000635 0.000001741 0.000021307 0.000005699 0.000014392 0.000003570 0.000013900 0.000019033 -0.000033705 0.000004124 -0.000007341 0.000010390 0.000011934 -0.000003006 -0.000001803 0.000000145 0.000003902 -0.000007466 -0.000000319 0.000004278 0.000010453 0.000016809 -0.000002796 0.000002504 -0.000023907 -0.000010637 -0.000014163 198.15589999999992 AuxInfo=1/0/N:15,16,4,5,6,13,14,11,12,9,7,10,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1/rA:37O1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;;s7;s2;s9;s8;s8;s10s11;s10s12;s7;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000145564 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:15,16,4,5,6,13,14,11,12,9,7,10,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1/rA:37O1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;;s7;s2;s9;s8;s8;s10s11;s10s12;s7;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12163.inp" -scrdir="/scratch/" chk=000145564-Freq.chk nprocshared=8 mem=21GB #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 000145564 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 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 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 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 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| 0.000273 0.000056 0.081800 0.028407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.174928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.4837646272 202 468 202 60 60 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 37 37 37 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 0 198.15589999999992 AuxInfo=1/0/N:15,16,4,5,6,13,14,11,12,9,7,10,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1/rA:37O1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;;s7;s2;s9;s8;s8;s10s11;s10s12;s7;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.331619 0.000000 2.472198 1.566561 0.000000 2.648486 2.506612 1.539863 0.000000 3.496333 2.525076 1.548542 2.534602 0.000000 3.529366 2.529543 1.548371 2.533680 2.562387 0.000000 6.768182 6.805181 8.297327 9.238644 8.708504 8.701306 0.000000 5.343038 5.292333 6.771661 7.748056 7.199871 7.191390 1.530137 0.000000 2.363723 1.344896 2.512442 3.768084 3.044792 3.021190 5.861631 4.331880 0.000000 2.965376 2.504273 3.909411 5.009523 4.399522 4.385363 4.411553 2.881420 1.452784 0.000000 5.366635 4.962556 6.280651 7.468403 6.564914 6.538885 2.566044 1.419897 3.768553 2.470680 0.000000 4.246240 4.483741 6.038811 6.802504 6.618143 6.625412 2.575087 1.420448 3.824543 2.462115 2.430222 0.000000 4.378388 3.744090 4.952132 6.223724 5.218915 5.185850 3.864239 2.461798 2.462819 1.429920 1.406245 2.807513 0.000000 2.890500 3.082245 4.643051 5.402789 5.289724 5.298959 3.877999 2.473394 2.557030 1.431846 2.825862 1.407699 2.450082 0.000000 7.251212 7.429927 8.940990 9.767524 9.574742 9.225783 1.552740 2.549299 6.603481 5.188083 3.633656 3.164722 4.813017 4.473556 0.000000 7.253476 7.431768 8.941059 9.779413 9.219393 9.567011 1.552577 2.549661 6.604979 5.189365 3.636231 3.163088 4.815658 4.473025 2.555846 0.000000 2.544875 2.746345 2.193326 1.101321 2.780613 3.502395 9.182732 7.731635 4.035688 5.129813 7.578778 6.697870 6.412523 5.336447 9.769805 9.552800 0.000000 3.750387 3.471870 2.163405 1.105059 2.769733 2.771874 10.265463 8.760124 4.632819 5.962192 8.390024 7.866398 7.091955 6.461205 10.815613 10.824143 1.798110 0.000000 2.583062 2.753225 2.193927 1.101668 3.503763 2.776630 9.182916 7.730909 4.026461 5.125458 7.566920 6.708343 6.397127 5.348242 9.539571 9.792001 1.776020 1.797773 0.000000 4.003910 2.827971 2.217488 3.512814 1.104066 2.807784 8.301326 6.815451 2.830924 4.104677 6.004050 6.444815 4.645991 5.211050 9.253499 8.870385 3.813610 3.776708 4.376680 0.000000 3.407460 2.736935 2.195023 2.793030 1.104104 3.521095 8.597982 7.131085 3.323610 4.486416 6.633413 6.467258 5.385566 5.181404 9.532826 8.926953 2.584752 3.152375 3.798717 1.790149 0.000000 4.384992 3.491142 2.180867 2.756057 1.105139 2.838452 9.799820 8.288655 4.081349 5.471466 7.612486 7.711568 6.246714 6.370712 10.653679 10.321240 3.094587 2.530652 3.780827 1.785139 1.790337 0.000000 3.460081 2.735336 2.195616 2.802199 3.520943 1.104095 8.567025 7.098155 3.271347 4.445574 6.569868 6.463824 5.311571 5.182477 8.909561 9.512215 3.803144 3.170687 2.591813 3.809477 4.362601 3.857407 0.000000 4.405610 3.492900 2.179416 2.743673 2.847234 1.105065 9.796102 8.284008 4.067122 5.462929 7.595351 7.717978 6.225042 6.378012 10.328508 10.648344 3.772109 2.521202 3.071963 3.196456 3.858748 2.677472 1.790021 0.000000 4.047539 2.845480 2.219079 3.512692 2.799916 1.103984 8.313695 6.826200 2.821551 4.107970 5.993272 6.472835 4.625544 5.240379 8.908410 9.255216 4.377002 3.772406 3.815931 2.592494 3.810017 3.167370 1.790353 1.783653 0.000000 7.479365 7.344867 8.764344 9.831515 9.078233 9.061421 1.109100 2.143149 6.265954 4.860012 2.596778 3.455453 4.001572 4.616542 2.163500 2.163558 9.838518 10.815040 9.832171 8.548461 9.030616 10.147449 8.982249 10.136776 8.549388 0.000000 3.303940 2.063997 2.601882 4.083061 2.813599 2.756282 6.395483 4.896073 1.093181 2.186807 4.040905 4.648829 2.635733 3.509431 7.210442 7.212462 4.500054 4.750401 4.476853 2.265346 3.338577 3.741755 3.240001 3.706593 2.205121 6.631570 0.000000 6.404766 5.896637 7.116461 8.387614 7.294585 7.259423 2.763710 2.177939 4.631491 3.459413 1.097247 3.427713 2.168894 3.923097 3.860838 3.864410 8.540546 9.260340 8.523051 6.613950 7.410350 8.301965 7.331022 8.277955 6.591302 2.327973 4.706298 0.000000 4.664958 5.164056 6.729713 7.303432 7.377707 7.395724 2.781803 2.180396 4.710781 3.447077 3.428760 1.097088 3.904545 2.159069 3.038254 3.034789 7.102256 8.396719 7.121292 7.315351 7.141042 8.461338 7.158137 8.475543 7.354545 3.836829 5.618154 4.340768 0.000000 4.896967 3.999539 4.922708 6.339666 5.013908 4.961935 4.734724 3.450435 2.655459 2.187451 2.169336 3.905378 1.097894 3.447628 5.704606 5.708188 6.638118 7.084238 6.613158 4.259738 5.326419 5.951556 5.223290 5.916435 4.211656 4.672136 2.354652 2.489182 5.002427 0.000000 2.164728 2.803906 4.337609 4.804961 5.127427 5.153555 4.758772 3.465509 2.790933 2.174519 3.917420 2.184655 3.435535 1.091612 5.196792 5.195237 4.633716 5.901104 4.660059 5.278890 4.937852 6.164502 4.972363 6.183230 5.323750 5.592430 3.867136 5.014634 2.500407 4.345187 0.000000 6.830233 7.198759 8.738814 9.409146 9.469347 9.111807 2.205731 2.839769 6.549578 5.179328 4.116344 2.927249 5.109449 4.209918 1.105742 2.831511 9.352320 10.484477 9.108625 9.274139 9.374016 10.546993 8.733219 10.212023 8.925704 3.095667 7.291313 4.581682 2.459511 6.100363 4.732381 0.000000 8.329654 8.522318 10.035946 10.862755 10.635803 10.321015 2.200217 3.508582 7.679521 6.252508 4.527767 4.193888 5.793873 5.540550 1.106037 2.789175 10.842315 11.914218 10.634696 10.288988 10.569682 11.719068 10.005969 11.422926 9.980125 2.503392 8.259822 4.571578 3.965352 6.635863 6.246910 1.787209 0.000000 7.238493 7.313661 8.761492 9.638477 9.480585 8.863449 2.207190 2.794938 6.446208 5.104552 3.571487 3.460765 4.653221 4.574758 1.104804 3.524451 9.764362 10.652154 9.358974 9.128586 9.565812 10.527187 8.480006 9.951980 8.498411 2.518440 6.972336 3.731177 3.542123 5.447230 5.332479 1.785655 1.792765 0.000000 7.247135 7.321179 8.765827 9.663747 8.860108 9.467170 2.207021 2.797836 6.452623 5.110438 3.577515 3.462169 4.660352 4.578174 3.524394 1.104820 9.393842 10.671547 9.800450 8.454928 8.508827 9.947106 9.540369 10.517847 9.115067 2.516580 6.979199 3.737510 3.541178 5.455577 5.334609 3.853431 3.800784 4.382483 0.000000 8.330543 8.523584 10.035900 10.872810 10.316460 10.628208 2.200086 3.508922 7.681028 6.253715 4.531196 4.191392 5.797188 5.539207 2.786806 1.106025 10.645709 11.921477 10.861380 9.945632 10.025160 11.417202 10.547585 11.714007 10.292417 2.505388 8.262372 4.576901 3.960191 6.640620 6.244115 3.160744 2.562595 3.800385 1.792737 0.000000 6.829095 7.196830 8.734843 9.418084 9.090556 9.467151 2.205797 2.837873 6.547240 5.176983 4.115986 2.922685 5.108628 4.205965 2.834228 1.105738 9.112059 10.489643 9.379698 8.871588 8.726626 10.192746 9.367955 10.544481 9.281896 3.095850 7.289428 4.582611 2.453297 6.100391 4.727356 2.661545 3.168395 3.854345 1.785517 1.787190 0.000000 C14H21NO 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 0 198.15589999999992 AuxInfo=1/0/N:15,16,4,5,6,13,14,11,12,9,7,10,8,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1/rA:37O1NCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;;s7;s2;s9;s8;s8;s10s11;s10s12;s7;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5141527 0.1955339 0.1877523 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= 9591 NPrTT= 47985 LenC2= 8416 LenP2D= 27149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.687347464934 -674.829258786823 -0.141911321889 -674.880073834948 -0.050815048124 -673.889429389737 0.990644445211 -675.020671095688 -1.131241705951 -675.069268439625 -0.048597343937 -675.102445109122 -0.033176669498 -675.109798419986 -0.007353310863 -675.110700028829 -0.000901608844 -675.110768815386 -0.000068786557 -675.110773296621 -0.000004481234 -675.110938943203 -0.000165646583 -675.110939040412 -0.000000097209 -675.110938730408 0.000000310004 -675.110939286843 -0.000000556435 -675.110939378542 -0.000000091699 -675.110939381037 -0.000000002495 -675.110939381288 -0.000000000250 -675.110939381292 -0.000000000004 -675.110939381292 -0.000000000001 -675.110939381 20 6.715609275582e+02 -3.698489941257e+03 1.287334309690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523572. IVT= 144204 IEndB= 144204 NGot= 2818572288 MDV= 2608231329 LenX= 2608231329 LenY= 2608190084 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390177. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 7.36D+02 2.23D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 3.15D+02 2.92D+00. 111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 6.87D-01 8.32D-02. 111 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 2.30D-04 1.51D-03. 57 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 2.38D-08 2.28D-05. 5 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.48D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 7.08D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.547 9.038 156.714 0.077 0.042 108.999 481.811 77.268 379.160 0.367 0.398 163.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1646S 2017-07-21T15:50:07.000+02:00 -18.73578 -14.10613 -9.96093 -9.93320 -9.91606 -9.90660 -9.90565 -9.90384 -9.89906 -9.89901 -9.89855 -9.89487 -9.89171 -9.88393 -9.88035 -9.88033 -0.98386 -0.78775 -0.77403 -0.73954 -0.71608 -0.66758 -0.66375 -0.63478 -0.62318 -0.60994 -0.58532 -0.54698 -0.54149 -0.50084 -0.48792 -0.45671 -0.44265 -0.42329 -0.41647 -0.40098 -0.39308 -0.38241 -0.38043 -0.37481 -0.36823 -0.36226 -0.36136 -0.34937 -0.34344 -0.34272 -0.33457 -0.32755 -0.32244 -0.31446 -0.30217 -0.30056 -0.29901 -0.29287 -0.28187 -0.27629 -0.23412 -0.21972 -0.18570 -0.16942 -0.07452 -0.03041 0.00755 0.06232 0.07116 0.09032 0.09619 0.10294 0.10867 0.10911 0.11009 0.11519 0.11584 0.12485 0.13683 0.14002 0.15042 0.15917 0.16007 0.16068 0.16709 0.17123 0.17282 0.17732 0.18872 0.19169 0.19508 0.19804 0.20419 0.20843 0.21430 0.22204 0.22581 0.23198 0.23446 0.23991 0.26450 0.26793 0.27643 0.27911 0.28467 0.28642 0.29020 0.29985 0.30109 0.31711 0.32796 0.32962 0.33486 0.33681 0.35309 0.35782 0.35839 0.37161 0.37588 0.38182 0.39278 0.39970 0.40524 0.40808 0.41093 0.42068 0.42724 0.44056 0.44347 0.46060 0.46365 0.46921 0.48425 0.48808 0.48980 0.51941 0.53371 0.55225 0.57933 0.58988 0.60492 0.61317 0.64145 0.65736 0.67979 0.68095 0.69346 0.72808 0.74599 0.76339 0.78370 0.81775 0.83422 0.88396 0.90824 0.93793 0.94024 0.95309 0.95475 0.96507 0.97833 0.99456 1.00470 1.02007 1.06158 1.06562 1.08031 1.08434 1.08787 1.10670 1.11122 1.11571 1.12583 1.13188 1.14791 1.15746 1.18109 1.18908 1.20254 1.23419 1.24314 1.24990 1.25684 1.31468 1.37019 1.39902 1.42422 1.49578 1.51295 1.70575 22.33205 22.50342 22.52428 22.56484 22.59258 22.61382 22.62714 22.63174 22.63922 22.64564 22.68816 22.70758 22.75337 22.79980 31.45203 41.55813 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 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 -0.336163 0.014222 0.253126 -0.702974 -0.679269 -0.682650 -0.235551 0.562272 -0.262801 0.416908 -0.475751 -0.402521 -0.398340 -0.419957 -0.691925 -0.692148 0.241309 0.191506 0.238360 0.214437 0.238917 0.217685 0.238939 0.219154 0.211925 0.206133 0.235762 0.230954 0.227777 0.214322 0.303930 0.213461 0.210810 0.226902 0.226867 0.210806 0.213566 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 -0.336163 0.014222 0.253126 -0.031799 -0.008230 -0.012631 -0.029419 0.562272 -0.027039 0.416908 -0.244797 -0.174744 -0.184018 -0.116026 -0.040752 -0.040909 0.00000 -4.11648320e-01 1.16584680e+00 7.04781540e-03 2.80546618e+02 9.03848520e+00 1.56713577e+02 7.73310300e-02 4.16025091e-02 1.08999024e+02 -19.0278 -4.8347 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