Gaussian 09 GINC-KIMIK2025 CBGUSER 000103008 EM64L-G09RevD.01 30-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 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,6,7,8,9,12,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)/CRV:7.3,12.1/rA:30OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27110.inp" -scrdir="/scratch/" chk=000103008.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103008 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 R30 R31 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 10 12 12 4 5 11 6 8 14 7 9 15 7 16 17 18 19 10 20 21 10 22 23 24 25 26 27 13 28 29 30 1.4224 1.3672 1.2236 1.4753 1.4752 1.4608 1.5326 1.5414 1.0959 1.5328 1.5415 1.0957 1.5307 1.0949 1.0965 1.0965 1.0949 1.536 1.0941 1.0986 1.5352 1.0988 1.0972 1.0981 1.0956 1.0955 1.0948 1.4987 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 16 5 5 5 6 6 18 4 4 4 10 10 20 5 5 5 10 10 22 1 1 1 8 8 9 3 3 3 25 25 26 1 1 2 12 12 12 28 28 29 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 11 11 6 8 14 8 14 14 7 9 15 9 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 8 9 24 9 24 24 25 26 27 26 27 27 2 13 13 28 29 30 29 30 30 115.7711 102.7169 112.789 112.7887 104.4825 106.3057 112.8142 111.8975 112.1278 109.0446 104.4763 106.3117 112.8773 111.8958 112.1297 108.9857 104.6241 112.7947 110.6539 111.8743 109.4307 107.4616 104.6184 110.6419 112.787 109.4307 111.8921 107.4687 112.5003 106.9178 109.6458 111.5569 109.9227 106.0556 112.5099 109.6225 110.2046 109.6267 109.14 105.4964 110.2249 109.2801 107.8878 111.7014 109.5494 108.0968 110.0063 109.9997 113.9551 106.6327 107.9764 107.9845 126.0876 109.8603 124.0521 109.8061 109.7959 109.3732 110.6593 108.5831 108.5909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 12 12 12 10 10 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 9 9 9 15 15 15 3 3 3 7 7 7 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 8 9 24 2 13 6 8 14 6 8 14 7 9 15 7 9 15 25 26 27 25 26 27 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 6 18 19 6 18 19 6 18 19 10 22 23 10 22 23 10 22 23 5 18 19 5 18 19 5 18 19 1 9 24 1 9 24 1 9 24 1 8 24 1 8 24 1 8 24 28 29 30 28 29 30 -58.6713 178.2113 60.9081 -0.0085 179.9723 42.2251 -76.2571 164.2782 -79.4773 162.0405 42.5758 -42.2255 76.2547 -164.3128 79.4772 -162.0427 -42.6101 -63.508 179.3186 57.9025 -179.3252 63.5014 -57.9147 -25.6977 -147.5224 92.0628 88.9063 -32.9184 -153.3333 -148.2002 89.9751 -30.4398 58.9662 -178.2358 -63.6831 -54.5124 68.2856 -177.1617 -179.1387 -56.3407 58.2121 25.7079 -92.0435 147.5463 -88.8989 153.3498 32.9396 148.2845 30.5332 -89.8771 -58.9721 63.2877 178.975 54.5017 176.7615 -67.5512 179.0866 -58.6536 57.0337 -0.0054 118.571 -122.4294 122.4215 -119.0021 -0.0025 -118.5989 -0.0225 118.9771 -162.3013 -40.6096 79.1319 77.546 -160.7623 -41.0208 -39.808 81.8838 -158.3747 162.842 40.6066 -79.9868 40.5845 -81.6509 157.7557 -74.5043 163.2603 42.6669 60.8792 -61.003 179.9364 -119.1396 118.9783 -0.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 6001 LenP2D= 20681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.28D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00321 0.00437 0.00476 0.00883 0.00974 0.01775 0.02300 0.02355 0.02527 0.03033 0.03591 0.03891 0.04118 0.04213 0.04487 0.04624 0.04952 0.05018 0.05102 0.05373 0.05563 0.05603 0.05908 0.06042 0.06710 0.06921 0.06928 0.07047 0.07163 0.07293 0.07629 0.07662 0.07809 0.08393 0.08501 0.08815 0.09370 0.09919 0.11560 0.14606 0.15485 0.15987 0.16011 0.16022 0.16081 0.16375 0.16604 0.17604 0.17875 0.21239 0.23806 0.25569 0.26014 0.26237 0.26593 0.26931 0.28122 0.28388 0.29666 0.31738 0.32666 0.32733 0.33819 0.33893 0.33929 0.34027 0.34041 0.34068 0.34118 0.34148 0.34181 0.34196 0.34248 0.34265 0.34312 0.34335 0.34427 0.34583 0.35335 0.37688 0.41109 0.53412 0.90400 RFO step: Lambda=-1.49764317D-09. 1 2 3 0.00429730 0.00003514 0.00000000 0.00003411 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 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 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 D90 D91 D92 2.83812 2.64084 2.36897 2.83512 2.83420 2.80021 2.97519 2.93056 2.08599 2.97727 2.93122 2.08585 2.96228 2.08695 2.08695 2.08701 2.08748 2.91667 2.08853 2.08815 2.90651 2.08679 2.09020 2.09019 2.08733 2.08746 2.11060 2.86184 2.08214 2.08870 2.07865 2.04164 1.76758 1.98694 1.98664 1.83378 1.87400 1.91998 1.95605 1.96398 1.91245 1.83399 1.87480 1.92010 1.95441 1.96417 1.91280 1.81126 1.94967 1.92986 1.96386 1.93757 1.87269 1.81242 1.93043 1.95001 1.93879 1.96175 1.87163 1.91938 1.93386 1.88879 1.91774 1.90438 1.89912 1.91859 1.89394 1.93278 1.90711 1.92011 1.89075 1.91910 1.86029 1.86347 1.96231 1.91327 1.94212 1.90279 1.90310 2.00666 1.88063 1.88349 1.88336 2.15622 1.92670 2.20019 1.93287 1.91095 1.91541 1.87719 1.92885 1.89783 -1.47725 2.67448 0.59712 -0.02150 3.10762 0.77162 -1.31356 2.88959 -1.36779 2.83021 0.75018 -0.76774 1.31605 -2.88613 1.37188 -2.82752 -0.74651 -1.11265 3.12157 1.00443 -3.12666 1.10756 -1.00958 -0.47615 -2.59624 1.60263 1.55341 -0.56668 -2.65100 -2.56506 1.59803 -0.48629 1.07532 -3.08427 -1.00344 -0.92980 1.19380 -3.00856 -3.12301 -0.99941 1.08142 0.46747 -1.61368 2.58592 -1.56235 2.63968 0.55610 2.55677 0.47562 -1.60796 -1.07985 1.00486 3.07801 0.92513 3.00984 -1.20020 3.11766 -1.08082 0.99233 0.00517 2.08059 -2.10542 2.11574 -2.09202 0.00516 -2.06832 0.00711 2.10428 -2.87637 -0.80667 1.36327 1.27363 -2.93985 -0.76991 -0.80718 1.26252 -2.85072 2.91152 0.80759 -1.34633 0.83487 -1.26906 2.86021 -1.23879 2.94046 0.78654 0.70562 -1.36149 2.83987 -2.44883 1.76725 -0.31458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00004 0.00000 -0.01659 -0.01722 -0.01561 -0.01736 -0.01799 -0.01638 2.83814 2.64079 2.36902 2.83509 2.83420 2.80021 2.97521 2.93058 2.08598 2.97727 2.93122 2.08585 2.96227 2.08695 2.08695 2.08701 2.08748 2.91667 2.08853 2.08815 2.90651 2.08679 2.09019 2.09018 2.08733 2.08746 2.11060 2.86182 2.08195 2.08882 2.07873 2.04164 1.76759 1.98698 1.98666 1.83378 1.87400 1.91999 1.95604 1.96397 1.91246 1.83398 1.87480 1.92010 1.95443 1.96415 1.91281 1.81125 1.94967 1.92985 1.96386 1.93758 1.87269 1.81243 1.93041 1.95002 1.93879 1.96174 1.87163 1.91937 1.93385 1.88878 1.91775 1.90438 1.89913 1.91859 1.89393 1.93280 1.90710 1.92009 1.89076 1.91904 1.86031 1.86347 1.96230 1.91330 1.94213 1.90280 1.90310 2.00667 1.88062 1.88349 1.88335 2.15624 1.92690 2.19996 1.93342 1.91048 1.91535 1.87767 1.92937 1.89678 -1.47764 2.67411 0.59673 -0.02207 3.10631 0.77161 -1.31356 2.88958 -1.36783 2.83018 0.75013 -0.76774 1.31606 -2.88611 1.37193 -2.82745 -0.74643 -1.11257 3.12166 1.00452 -3.12663 1.10760 -1.00954 -0.47613 -2.59622 1.60264 1.55342 -0.56667 -2.65099 -2.56505 1.59804 -0.48628 1.07531 -3.08427 -1.00344 -0.92980 1.19380 -3.00856 -3.12300 -0.99939 1.08143 0.46748 -1.61366 2.58594 -1.56233 2.63971 0.55613 2.55677 0.47562 -1.60796 -1.07986 1.00484 3.07800 0.92511 3.00980 -1.20022 3.11765 -1.08085 0.99232 0.00514 2.08055 -2.10546 2.11572 -2.09206 0.00511 -2.06833 0.00708 2.10426 -2.87637 -0.80668 1.36330 1.27364 -2.93986 -0.76988 -0.80719 1.26250 -2.85071 2.91149 0.80761 -1.34635 0.83485 -1.26902 2.86020 -1.23881 2.94050 0.78654 0.68903 -1.37871 2.82426 -2.46619 1.74926 -0.33096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.032771 0.004297 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.073070e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 10 12 12 4 5 11 6 8 14 7 9 15 7 16 17 18 19 10 20 21 10 22 23 24 25 26 27 13 28 29 30 1.5019 1.3975 1.2536 1.5003 1.4998 1.4818 1.5744 1.5508 1.1039 1.5755 1.5511 1.1038 1.5676 1.1044 1.1044 1.1044 1.1046 1.5434 1.1052 1.105 1.5381 1.1043 1.1061 1.1061 1.1046 1.1046 1.1169 1.5144 1.1018 1.1053 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 16 5 5 5 6 6 18 4 4 4 10 10 20 5 5 5 10 10 22 1 1 1 8 8 9 3 3 3 25 25 26 1 1 2 12 12 12 28 28 29 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 11 11 6 8 14 8 14 14 7 9 15 9 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 8 9 24 9 24 24 25 26 27 26 27 27 2 13 13 28 29 30 29 30 30 116.9772 101.2751 113.8433 113.8263 105.0677 107.3722 110.0067 112.0733 112.528 109.5751 105.0799 107.4184 110.0137 111.9796 112.5387 109.5955 103.7773 111.7081 110.5729 112.5207 111.0145 107.2973 103.8438 110.6055 111.7274 111.0847 112.3998 107.2363 109.9722 110.8018 108.2197 109.8784 109.1131 108.8118 109.9271 108.5147 110.7399 109.2691 110.0139 108.3322 109.9562 106.5868 106.7692 112.4318 109.6226 111.2755 109.022 109.0394 114.9731 107.7521 107.916 107.9086 123.5423 110.3919 126.0615 110.7452 109.4891 109.7447 107.555 110.5152 108.7376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 12 12 12 10 10 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 9 9 9 15 15 15 3 3 3 7 7 7 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 8 9 24 2 13 6 8 14 6 8 14 7 9 15 7 9 15 25 26 27 25 26 27 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 6 18 19 6 18 19 6 18 19 10 22 23 10 22 23 10 22 23 5 18 19 5 18 19 5 18 19 1 9 24 1 9 24 1 9 24 1 8 24 1 8 24 1 8 24 28 29 30 28 29 -84.6405 153.2363 34.2122 -1.232 178.0537 44.2103 -75.2616 165.5614 -78.3688 162.1593 42.9823 -43.988 75.4043 -165.3628 78.6029 -162.0048 -42.7719 -63.7502 178.853 57.5497 -179.1447 63.4585 -57.8449 -27.2812 -148.7535 91.8237 89.0038 -32.4685 -151.8913 -146.9673 91.5604 -27.8624 61.6113 -176.7155 -57.493 -53.2735 68.3998 -172.3777 -178.9351 -57.2619 61.9606 26.784 -92.4573 148.1623 -89.5162 151.2425 31.8622 146.4922 27.2509 -92.1295 -61.8707 57.5743 176.3568 53.0061 172.451 -68.7665 178.6288 -61.9263 56.8562 0.296 119.2091 -120.6315 121.2229 -119.8639 0.2955 -118.5059 0.4072 120.5666 -164.804 -46.2191 78.1098 72.9738 -168.4413 -44.1124 -46.2481 72.3369 -163.3343 166.818 46.2716 -77.1389 47.8348 -72.7116 163.8779 -70.9777 168.4759 45.0654 40.4288 -78.0077 162.7127 -140.3078 101.2558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 166.11249999999995 AuxInfo=1/0/N:13,11,6,7,8,9,12,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)/CRV:7.3,12.1/rA:30OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310261 0.000000 4.042670 5.155748 0.000000 3.779300 4.216960 1.475272 0.000000 3.770826 5.188952 1.475175 2.304500 0.000000 4.390204 4.652922 2.378241 1.532562 2.424227 0.000000 4.385497 5.265300 2.378255 2.424132 1.532800 1.530716 0.000000 2.427623 2.799304 2.414384 1.541402 2.869344 2.546898 3.221463 0.000000 2.412968 4.233066 2.414506 2.869469 1.541532 3.221530 2.547177 2.541712 0.000000 1.422437 2.722111 2.901014 2.558792 2.558395 2.997866 2.997753 1.536024 1.535243 0.000000 5.501564 6.516374 1.460759 2.445341 2.445254 3.027062 3.027007 3.729985 3.730108 4.344341 0.000000 1.367211 1.223618 4.991802 4.380377 4.899492 4.962783 5.275446 2.870473 3.681320 2.362980 6.427393 0.000000 2.346830 2.407708 6.217970 5.760407 6.109104 6.432424 6.642823 4.234589 4.742968 3.669192 7.652492 1.498703 0.000000 4.568084 4.661191 2.152042 1.095926 3.292430 2.194335 3.349289 2.163193 3.912980 3.494451 2.629028 4.974272 6.314954 0.000000 4.554541 6.189724 2.152539 3.292716 1.095695 3.349534 2.194393 3.912666 2.162377 3.493211 2.630094 5.786042 6.883283 4.183222 0.000000 4.267366 4.088830 3.301579 2.201733 3.202479 1.094857 2.188744 2.655123 3.607560 2.985034 4.098595 4.593322 6.088498 2.768267 4.180661 0.000000 5.463723 5.586679 2.904283 2.176390 3.153825 1.096546 2.159228 3.455730 4.205803 4.080284 3.032616 5.988783 7.465869 2.392943 3.896847 1.766811 0.000000 5.457991 6.338666 2.903934 3.153439 2.176377 2.159157 1.096451 4.205490 3.455870 4.080016 3.032142 6.371103 7.733014 3.895969 2.393228 2.902717 2.260252 0.000000 4.260082 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85932 0.94658 0.88724 1.01571 1.19672 1.24882 0.14855 0.35562 0.44084 1.13247 0.85921 0.97324 0.84612 1.31291 1.06660 1.02361 0.42763 0.22190 0.36959 1.15943 0.83076 0.83659 0.76358 0.97548 0.95078 1.08859 0.10963 0.09228 0.24463 1.17435 0.81398 0.73150 0.59028 0.87258 0.84250 0.88686 0.03015 0.08424 0.13885 1.17435 0.81405 0.73327 0.57034 0.89797 0.89648 0.80812 0.09399 0.11013 0.02808 1.17425 0.81419 0.72503 0.60373 0.92639 0.88611 0.87392 0.25735 0.14470 0.10566 1.17425 0.81419 0.72521 0.60437 0.92800 0.85547 0.90243 0.27460 0.07635 0.15807 1.17423 0.81412 0.72295 0.63405 0.87830 0.91069 0.90187 0.08131 0.20581 0.16027 1.17425 0.81409 0.72514 0.63719 0.86179 0.88141 0.93956 0.07243 0.16233 0.23936 1.17434 0.81408 0.74386 0.52259 0.73892 0.90475 0.93856 -0.03187 0.06331 0.12650 1.17423 0.81426 0.73587 0.68171 0.81984 0.94997 0.93564 0.11132 0.24057 0.20622 1.17457 0.81399 0.81101 0.19899 0.87771 0.84722 0.74756 0.03636 0.07616 0.13651 1.17413 0.81428 0.72764 0.70619 0.88574 0.94390 0.93532 0.16551 0.21257 0.21120 0.52292 0.23401 0.52317 0.23203 0.51838 0.24989 0.52068 0.23631 0.52055 0.23668 0.51910 0.25805 0.51499 0.22721 0.51354 0.25868 0.51259 0.24951 0.51900 0.27737 0.52254 0.24035 0.51722 0.25107 0.51736 0.25253 0.52180 0.27886 0.50830 0.24747 0.50803 0.24638 0.50875 0.24922 -1.4222 -1.0569 -0.4619 1.8311 -71.7333 -81.7780 -78.6378 -5.6960 2.4539 2.9314 5.6497 -4.3950 -1.2547 -5.6960 2.4539 2.9314 27.5450 -4.9082 -0.6055 -12.1598 -19.5523 10.7889 9.7577 1.4619 2.2345 0.8858 -2515.9400 -511.0010 -409.7888 -35.6600 6.9087 9.3213 3.2889 -9.1077 4.9877 -561.4063 -509.3771 -150.9042 11.7533 -4.3875 -2.3585 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:13,11,6,7,8,9,12,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)/CRV:7.3,12.1/rA:30OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336766 0.000000 4.154659 5.543414 0.000000 3.843749 4.643316 1.500281 0.000000 3.809596 5.229456 1.499795 2.319507 0.000000 4.442945 4.766655 2.440832 1.574402 2.474141 0.000000 4.418569 5.155475 2.441535 2.472149 1.575502 1.567573 0.000000 2.494013 3.343966 2.458685 1.550787 2.887614 2.592050 3.272696 0.000000 2.437228 4.193829 2.459309 2.890304 1.551136 3.279522 2.591825 2.561151 0.000000 1.501870 2.787083 2.925687 2.534210 2.529405 2.971290 2.963996 1.543434 1.538060 0.000000 5.635953 6.948117 1.481807 2.498787 2.498137 3.100038 3.102926 3.796308 3.796245 4.383595 0.000000 1.397472 1.253607 5.292893 4.670193 4.971937 5.083081 5.268038 3.226081 3.692178 2.472397 6.762462 0.000000 2.391912 2.469839 6.486088 5.997584 6.194526 6.553014 6.670953 4.492723 4.779693 3.794441 7.961050 1.514421 0.000000 4.655311 5.288474 2.145353 1.103857 3.302754 2.242532 3.402992 2.184151 3.934003 3.492084 2.644085 5.374977 6.642168 0.000000 4.606424 6.196857 2.144963 3.302434 1.103785 3.402628 2.243590 3.932306 2.184668 3.486990 2.642058 5.843684 6.962148 4.177056 0.000000 4.287530 4.075277 3.365080 2.232620 3.256371 1.104366 2.236750 2.685621 3.665384 2.949261 4.176179 4.630278 6.138622 2.817319 4.248017 0.000000 5.525035 5.745361 2.966023 2.218181 3.222804 1.104365 2.217773 3.497699 4.276057 4.061035 3.108850 6.135885 7.608329 2.436137 3.970043 1.778906 0.000000 5.496185 6.228842 2.972739 3.226858 2.219596 2.218690 1.104398 4.273481 3.495758 4.053816 3.120405 6.365935 7.760894 3.978657 2.435808 2.975123 2.360918 0.000000 4.242841 4.743172 3.363618 3.249390 2.234052 2.235453 1.104646 3.650172 2.682144 2.932306 4.179075 4.932669 6.325528 4.243068 2.822455 2.411515 2.977036 1.778461 0.000000 2.850897 2.876987 3.433567 2.200855 3.853203 2.917563 3.904955 1.105200 3.503914 2.182587 4.647437 3.089362 4.378285 2.517427 4.935433 2.627384 3.722433 4.899959 4.151649 0.000000 2.624954 3.887892 2.651786 2.167382 3.348928 3.529283 4.104179 1.105003 2.901953 2.172578 3.927816 3.479633 4.462148 2.508456 4.247821 3.757562 4.338961 5.046467 4.564270 1.797251 0.000000 2.564880 4.705724 2.657705 3.355678 2.171018 4.112509 3.531512 2.906075 1.104284 2.169348 3.932780 3.954738 4.776616 4.253372 2.512933 4.579506 5.050202 4.341275 3.755260 3.923493 2.816340 0.000000 2.770819 4.372534 3.434096 3.858045 2.201043 3.915671 2.919486 3.506982 1.106086 2.180261 4.646255 3.874895 4.867489 4.939518 2.514984 4.173535 4.906227 3.717998 2.629333 4.320607 3.922252 1.791986 0.000000 2.106560 2.416884 3.552973 2.925750 2.934473 2.785008 2.785588 2.179957 2.196277 1.106082 4.903005 2.553020 4.015428 3.887955 3.900125 2.432796 3.869241 3.868697 2.428198 2.420326 3.072960 3.085600 2.449947 0.000000 6.084305 7.330824 2.117252 2.774898 3.439328 3.648639 4.015940 4.026934 4.558045 4.926063 1.104566 7.152362 8.300036 2.475980 3.682801 4.650215 3.529110 4.092566 5.094198 4.764009 3.977227 4.569029 5.511181 5.515224 0.000000 6.067949 7.627558 2.117527 3.440119 2.772217 4.011983 3.649204 4.558525 4.024821 4.923716 1.104636 7.306946 8.410877 3.685481 2.471375 5.091462 4.078870 3.536352 4.652198 5.512393 4.565319 3.981021 4.758565 5.517473 1.784469 0.000000 6.209341 7.259400 2.200147 2.823089 2.824606 2.853419 2.858538 4.296873 4.298759 4.822544 1.116884 7.239720 8.545713 2.950641 2.951074 3.944799 2.538668 2.554220 3.951478 5.016488 4.659431 4.665684 5.018346 5.113080 1.796248 1.796220 0.000000 2.538231 3.267905 6.610149 6.361277 6.177191 6.926534 6.808354 4.928214 4.663333 4.009151 8.077742 2.165544 1.101823 7.097916 6.801158 6.628625 8.014676 7.860732 6.431814 5.036044 4.831691 4.531140 4.594419 4.323581 8.495473 8.390841 8.708357 0.000000 2.802098 3.065147 6.591278 6.089519 6.538082 6.865612 7.134706 4.544893 5.188110 4.178604 8.027734 2.152218 1.105290 6.586926 7.322693 6.515250 7.877400 8.230127 6.940398 4.392394 4.283618 5.021547 5.466658 4.586717 8.228383 8.489811 8.700950 1.780542 0.000000 3.317883 2.643603 7.398369 6.790234 7.050621 7.194292 7.356619 5.301106 5.665161 4.600241 8.873245 2.151496 1.099972 7.418732 7.845824 6.641022 8.229369 8.441692 6.903915 5.022411 5.383801 5.774611 5.656979 4.604222 9.222490 9.371576 9.385940 1.809265 1.792404 0.000000 1.8740822 0.4304822 0.4171478 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= 163 163 163 163 163 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 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= 5980 LenP2D= 20493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.40D-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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.350527801589 -595.458096260106 -0.107568458516 -595.547250612612 -0.089154352506 -594.931137936054 0.616112676558 -595.603869875699 -0.672731939645 -595.660188702894 -0.056318827195 -595.665387754037 -0.005199051143 -595.665663208147 -0.000275454110 -595.665681651423 -0.000018443276 -595.665683931047 -0.000002279624 -595.665673046576 0.000010884471 -595.665673306955 -0.000000260379 -595.665673221937 0.000000085018 -595.665673336710 -0.000000114773 -595.665673343820 -0.000000007110 -595.665673343938 -0.000000000118 -595.665673343959 -0.000000000021 -595.665673343964 -0.000000000005 -595.665673344 18 5.936608365271e+02 -3.145848661337e+03 1.078412024681e+03 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= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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. -5.59520625e-01 -4.15798478e-01 -1.81730998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014308806 -0.022329055 0.005767320 -0.007225366 0.040099644 -0.016125348 -0.011334048 -0.006248623 0.020584477 0.016536856 -0.006434334 0.006042250 0.016368013 -0.006717740 0.002041939 -0.003187751 0.015296052 -0.011038791 -0.007335783 -0.001509846 -0.017582131 -0.007394890 0.016310604 0.002158264 0.005603449 -0.011053904 -0.001114743 -0.039731955 0.012943304 -0.005591757 -0.003446104 -0.003388156 0.009105174 0.029075980 -0.025316616 0.011429890 0.007028958 0.003893402 0.000937281 -0.002619997 0.000328755 0.005508898 -0.003397136 -0.003020358 0.004271022 0.003982815 0.004632881 -0.001836712 -0.002743813 0.005660324 0.000018712 -0.004609302 -0.002791720 -0.003306853 0.002163692 -0.003192691 -0.005330615 0.005785347 0.002053044 -0.003609354 -0.001885633 -0.004668816 0.004649206 -0.000918914 0.000820608 0.006011285 0.000824687 -0.003410285 -0.006805188 0.000942961 0.005700593 -0.006299767 0.000402916 0.004236247 0.004475099 -0.002222481 -0.005947151 0.000675730 -0.009800374 0.005720316 -0.008899304 0.001488588 -0.008110966 -0.000477263 0.000448415 -0.006973455 0.004560298 0.002892063 0.003417940 -0.000219019 0.040099644 0.010352539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.683146642211 -595.683261055455 -0.000114413244 -595.683441186095 -0.000180130640 -595.683436425035 0.000004761060 -595.683442039867 -0.000005614832 -595.683442087629 -0.000000047761 -595.683442107529 -0.000000019900 -595.683442108167 -0.000000000638 -595.683442108209 -0.000000000043 -595.683442108212 -0.000000000003 -595.683442108 10 5.927337827733e+02 -3.110043940452e+03 1.061142086759e+03 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= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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. (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 -18.795805 -18.753312 -13.983923 -10.024043 -9.952280 -9.925819 -9.925094 -9.909618 -9.903599 -9.893464 -9.892444 -9.891391 -9.889371 -0.997643 -0.921504 -0.852291 -0.730477 -0.691427 -0.687039 -0.669552 -0.616265 -0.581445 -0.559989 -0.514903 -0.502070 -0.476727 -0.449309 -0.434213 -0.415918 -0.409724 -0.397702 -0.395026 -0.389035 -0.367902 -0.362388 -0.355412 -0.352842 -0.349170 -0.341698 -0.328942 -0.320196 -0.303826 -0.292087 -0.288668 -0.283886 -0.271256 -0.270758 -0.243919 -0.220214 -0.164892 -0.039124 0.046577 0.079830 0.091978 0.097357 0.098408 0.105347 0.111481 0.115838 0.124974 0.133430 0.139760 0.143370 0.146994 0.150625 0.159556 0.165125 0.168725 0.175238 0.179533 0.185635 0.193164 0.200484 0.206468 0.212587 0.218357 0.225899 0.235410 0.248134 0.254197 0.264602 0.269461 0.273196 0.280922 0.295246 0.298637 0.308126 0.312599 0.334926 0.336841 0.347613 0.348817 0.364148 0.385292 0.400171 0.405424 0.420820 0.429336 0.436379 0.444326 0.451635 0.460470 0.480824 0.483738 0.506957 0.514599 0.524781 0.545028 0.578468 0.601750 0.610187 0.634262 0.663169 0.698392 0.731051 0.735852 0.795471 0.842319 0.856164 0.859513 0.882927 0.893598 0.900066 0.916663 0.932135 0.967694 0.979068 1.022211 1.034248 1.049552 1.055967 1.072476 1.080589 1.094619 1.098955 1.105057 1.131350 1.171480 1.192533 1.211133 1.236703 1.247283 1.260266 1.289336 1.305834 1.397947 1.449413 1.521237 1.538583 1.652312 1.779378 22.376609 22.449579 22.576233 22.587362 22.597968 22.611849 22.618335 22.680894 22.687348 22.692337 31.554603 41.530077 41.541753 29.115511 29.117286 22.048838 15.958199 15.959523 15.959024 15.958894 15.957425 15.954904 15.957982 15.957826 15.955905 15.955961 2.481758 2.803449 1.606874 1.541787 1.506392 1.437180 1.480744 1.495958 1.423379 1.634555 1.349447 1.594284 1.291214 1.182876 1.577795 1.248994 1.112546 1.467842 1.376498 1.288694 1.161127 1.403093 1.259591 1.113208 1.170606 1.287304 1.420779 1.443404 1.499133 1.530835 1.505904 1.652907 1.355840 1.419273 2.189856 2.420869 1.773618 2.262493 1.782589 1.420476 1.149147 1.188792 1.151106 1.230282 1.539240 1.536787 1.216262 1.236169 1.096905 1.166370 1.505013 1.355609 1.307741 1.280999 1.284900 1.202430 1.165523 1.243742 1.684094 1.393812 1.502908 1.425919 1.297838 1.797277 1.451723 1.430611 1.364056 1.206405 1.531509 1.518631 1.425086 1.608899 1.318914 1.557965 1.499262 1.582169 1.694188 1.937953 1.843157 2.240446 2.575742 1.903045 1.815392 2.059758 2.744613 2.513540 2.238083 1.869582 2.207840 2.401900 2.055950 2.249198 1.993564 2.519484 2.167402 1.912254 1.741944 1.728214 2.548866 2.371431 2.088127 2.360126 2.061160 2.559810 2.770119 2.683187 2.358288 2.924425 2.741190 3.002433 2.806720 3.027703 3.005824 2.844320 2.922648 3.070661 2.843426 2.917354 2.829664 2.656370 2.658200 2.681467 2.708802 2.668755 2.675689 2.729242 2.703904 2.819029 2.685570 2.770219 2.910661 3.005334 2.887763 3.167721 3.376448 3.914427 5.113698 5.141411 57.406037 57.416456 57.401100 57.415808 57.405001 57.387802 57.397858 57.376438 57.368994 57.398277 80.072510 105.845196 105.845682 5.927337827733D+02 PT3260.400S 2017-07-30T07:59:22.000+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 -0.231698 -0.233303 -0.051764 -0.165296 -0.126779 -0.511323 -0.512950 -0.483586 -0.507541 0.004966 -0.669635 0.279922 -0.776482 0.243072 0.244807 0.231726 0.243018 0.242773 0.222849 0.257806 0.227776 0.237898 0.203629 0.237108 0.231710 0.230113 0.199342 0.244231 0.245590 0.242023 0.00000 -9.92582 -9.92509 -9.90962 -9.90360 -9.89346 -9.89244 -9.89139 -9.88937 -0.99764 -0.92150 -0.85229 -0.73048 -0.69143 -0.68704 -0.66955 -0.61626 -0.58145 -0.55999 -0.51490 -0.50207 -0.47673 -0.44931 -0.43421 -0.41592 -0.40972 -0.39770 -0.39503 -0.38904 -0.36790 -0.36239 -0.35541 -0.35284 -0.34917 -0.34170 -0.32894 -0.32020 -0.30383 -0.29209 -0.28867 -0.28389 -0.27126 -0.27076 -0.24392 -0.22021 -0.16489 -0.03912 0.04658 0.07983 0.09198 0.09736 0.09841 0.10535 0.11148 0.11584 0.12497 0.13343 0.13976 0.14337 0.14699 0.15063 0.15956 0.16512 0.16873 0.17524 0.17953 0.18564 0.19316 0.20048 0.20647 0.21259 0.21836 0.22590 0.23541 0.24813 0.25420 0.26460 0.26946 0.27320 0.28092 0.29525 0.29864 0.30813 0.31260 0.33493 0.33684 0.34761 0.34882 0.36415 0.38529 0.40017 0.40542 0.42082 0.42934 0.43638 0.44433 0.45164 0.46047 0.48082 0.48374 0.50696 0.51460 0.52478 0.54503 0.57847 0.60175 0.61019 0.63426 0.66317 0.69839 0.73105 0.73585 0.79547 0.84232 0.85616 0.85951 0.88293 0.89360 0.90007 0.91666 0.93214 0.96769 0.97907 1.02221 1.03425 1.04955 1.05597 1.07248 1.08059 1.09462 1.09896 1.10506 1.13135 1.17148 1.19253 1.21113 1.23670 1.24728 1.26027 1.28934 1.30583 1.39795 1.44941 1.52124 1.53858 1.65231 1.77938 22.37661 22.44958 22.57623 22.58736 22.59797 22.61185 22.61834 22.68089 22.68735 22.69234 31.55460 41.53008 41.54175 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 -18.79580 -18.75331 -13.98392 -10.02404 -9.95228 -9.92582 -9.92509 -9.90962 -9.90360 -9.89346 -9.89244 -9.89139 -9.88937 -0.99764 -0.92150 -0.85229 -0.73048 -0.69143 -0.68704 -0.66955 -0.61626 -0.58145 -0.55999 -0.51490 -0.50207 -0.47673 -0.44931 -0.43421 -0.41592 -0.40972 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85924 0.95096 0.91076 0.97939 1.20202 1.22875 0.16782 0.40382 0.43936 1.13253 0.85917 0.97536 0.85828 1.31154 1.03969 1.02546 0.44321 0.27911 0.33090 1.15951 0.83072 0.83895 0.78028 0.94530 0.94639 1.08986 0.09672 0.10695 0.26841 1.17442 0.81402 0.73144 0.59485 0.86124 0.82660 0.88105 0.04536 0.07290 0.14430 1.17443 0.81405 0.73176 0.58867 0.88845 0.88811 0.79257 0.09510 0.13114 0.03387 1.17432 0.81423 0.72345 0.62992 0.92316 0.87464 0.85178 0.24330 0.15061 0.10085 1.17432 0.81423 0.72374 0.62826 0.92361 0.83665 0.88818 0.25334 0.08739 0.15475 1.17428 0.81413 0.72593 0.63647 0.86813 0.90061 0.90225 0.08317 0.20104 0.15910 1.17427 0.81412 0.72534 0.64278 0.85642 0.87685 0.93814 0.06460 0.14668 0.24849 1.17447 0.81402 0.74495 0.55974 0.70129 0.89857 0.93455 -0.02697 0.04746 0.12719 1.17429 0.81429 0.73465 0.69063 0.80056 0.94466 0.93172 0.10339 0.23733 0.21383 1.17469 0.81404 0.81309 0.22604 0.85988 0.80195 0.76156 0.05112 0.09109 0.12753 1.17417 0.81432 0.72695 0.71550 0.87935 0.93528 0.92985 0.16484 0.20917 0.21219 0.51973 0.24759 0.52004 0.24637 0.51407 0.26128 0.51660 0.25037 0.51646 0.25128 0.51475 0.26890 0.51271 0.25808 0.50935 0.26704 0.50967 0.25787 0.51375 0.27827 0.51535 0.23616 0.51318 0.25846 0.51316 0.25931 0.51222 0.29212 0.50473 0.24770 0.50267 0.25038 0.50538 0.25100 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 -0.274549 -0.255263 -0.063094 -0.146175 -0.138129 -0.486266 -0.484469 -0.465102 -0.487709 0.024729 -0.645339 0.279002 -0.761633 0.232673 0.233581 0.224650 0.233030 0.232261 0.216349 0.229213 0.223606 0.232459 0.207983 0.248491 0.228366 0.227530 0.195655 0.247567 0.246957 0.243623 0.00000 -6.30964638e-01 -3.50029584e-01 1.33820484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6038 -0.8897 0.3401 1.8653 -71.1852 -80.1932 -80.9982 -5.6752 5.0844 4.6931 6.2737 -2.7343 -3.5394 -5.6752 5.0844 4.6931 28.5340 -3.0186 7.2651 -8.0131 -20.0877 21.3316 2.8394 0.7756 5.2752 5.4395 -2633.8984 -485.2561 -443.4826 -29.7698 85.6544 26.1669 17.9233 52.4730 24.2504 -576.0505 -558.1528 -157.2835 30.9333 19.5356 -0.0318 0 -595.6834421 8.156E-9 6.943E-6 4.6643472,-2.0329145,-2.6314327,-4.2193583,3.7801506,3.4892133 C01 [X(C10H17N1O2)] -0.6309646 -0.3500296 0.1338205 @ 0.000005855 0.000005872 0.000000239 -0.000002405 0.000005445 -0.000006202 0.000001956 0.000006198 -0.000000772 -0.000002929 -0.000003846 0.000000784 0.000001827 -0.000007458 0.000010638 -0.000005534 -0.000009102 -0.000013566 -0.000000628 -0.000006873 0.000000929 0.000001840 0.000006482 -0.000005629 0.000001610 -0.000001519 0.000008027 0.000001969 0.000002074 0.000002353 0.000001666 0.000000272 0.000003035 0.000000897 -0.000002497 -0.000009701 0.000001099 0.000005948 -0.000013429 -0.000003042 0.000005444 -0.000011763 0.000003018 -0.000005056 0.000011894 -0.000004431 -0.000010067 -0.000010413 -0.000003584 -0.000010042 -0.000009505 -0.000000748 -0.000016999 0.000003424 -0.000001461 -0.000016061 0.000002395 -0.000003496 0.000004534 -0.000011379 -0.000000761 0.000011737 -0.000003849 0.000003853 0.000004068 0.000012054 0.000004097 -0.000005216 0.000013199 -0.000002056 -0.000005806 -0.000001051 -0.000000047 0.000005843 -0.000000918 0.000002322 0.000001983 0.000009132 -0.000000197 -0.000005117 0.000000883 0.000000839 0.000010954 0.000016393 0.000003828 0.000016469 0.000002378 -0.000005357 0.000012334 0.000000419 166.11249999999995 AuxInfo=1/0/N:13,11,6,7,8,9,12,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)/CRV:7.3,12.1/rA:30OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000103008 EM64L-G09RevD.01 30-Jul-2017 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:13,11,6,7,8,9,12,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)/CRV:7.3,12.1/rA:30OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28785.inp" -scrdir="/scratch/" chk=000103008-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103008 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| 0.000227 0.000064 0.140133 0.026690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.118415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.4846327556 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:13,11,6,7,8,9,12,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)/CRV:7.3,12.1/rA:30OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336766 0.000000 4.154658 5.543413 0.000000 3.843749 4.643316 1.500280 0.000000 3.809596 5.229457 1.499794 2.319507 0.000000 4.442945 4.766655 2.440832 1.574403 2.474141 0.000000 4.418570 5.155476 2.441535 2.472149 1.575501 1.567573 0.000000 2.494013 3.343966 2.458685 1.550786 2.887614 2.592050 3.272696 0.000000 2.437228 4.193829 2.459309 2.890304 1.551137 3.279522 2.591825 2.561151 0.000000 1.501870 2.787083 2.925687 2.534210 2.529406 2.971291 2.963997 1.543433 1.538060 0.000000 5.635953 6.948118 1.481808 2.498787 2.498137 3.100039 3.102926 3.796308 3.796246 4.383596 0.000000 1.397472 1.253608 5.292893 4.670192 4.971937 5.083081 5.268039 3.226081 3.692178 2.472396 6.762463 0.000000 2.391912 2.469839 6.486087 5.997583 6.194526 6.553014 6.670953 4.492722 4.779693 3.794440 7.961050 1.514420 0.000000 4.655311 5.288473 2.145353 1.103857 3.302753 2.242532 3.402991 2.184151 3.934003 3.492084 2.644085 5.374977 6.642168 0.000000 4.606425 6.196858 2.144963 3.302435 1.103785 3.402628 2.243591 3.932306 2.184668 3.486990 2.642058 5.843684 6.962148 4.177056 0.000000 4.287530 4.075277 3.365079 2.232620 3.256370 1.104365 2.236750 2.685621 3.665384 2.949261 4.176180 4.630278 6.138622 2.817319 4.248018 0.000000 5.525034 5.745361 2.966022 2.218181 3.222803 1.104365 2.217772 3.497699 4.276057 4.061034 3.108850 6.135884 7.608328 2.436136 3.970043 1.778905 0.000000 5.496186 6.228843 2.972740 3.226858 2.219596 2.218690 1.104398 4.273482 3.495759 4.053817 3.120405 6.365936 7.760894 3.978657 2.435809 2.975123 2.360917 0.000000 4.242840 4.743172 3.363617 3.249390 2.234051 2.235453 1.104646 3.650172 2.682144 2.932305 4.179076 4.932669 6.325527 4.243067 2.822455 2.411515 2.977036 1.778461 0.000000 2.850898 2.876987 3.433566 2.200855 3.853203 2.917562 3.904955 1.105201 3.503914 2.182587 4.647437 3.089363 4.378286 2.517426 4.935434 2.627384 3.722432 4.899959 4.151649 0.000000 2.624954 3.887892 2.651785 2.167381 3.348927 3.529283 4.104179 1.105003 2.901953 2.172578 3.927815 3.479633 4.462148 2.508456 4.247821 3.757561 4.338960 5.046467 4.564269 1.797251 0.000000 2.564880 4.705724 2.657704 3.355677 2.171018 4.112509 3.531511 2.906075 1.104283 2.169348 3.932780 3.954738 4.776616 4.253372 2.512933 4.579505 5.050201 4.341275 3.755259 3.923493 2.816339 0.000000 2.770819 4.372534 3.434096 3.858045 2.201043 3.915671 2.919486 3.506982 1.106085 2.180261 4.646255 3.874895 4.867488 4.939518 2.514985 4.173535 4.906226 3.717999 2.629332 4.320607 3.922251 1.791986 0.000000 2.106560 2.416884 3.552972 2.925749 2.934473 2.785008 2.785588 2.179957 2.196277 1.106082 4.903005 2.553020 4.015427 3.887955 3.900125 2.432796 3.869240 3.868697 2.428197 2.420326 3.072960 3.085599 2.449947 0.000000 6.084305 7.330823 2.117252 2.774897 3.439327 3.648639 4.015939 4.026934 4.558045 4.926063 1.104565 7.152362 8.300036 2.475980 3.682801 4.650215 3.529109 4.092565 5.094197 4.764009 3.977227 4.569028 5.511180 5.515223 0.000000 6.067949 7.627559 2.117528 3.440119 2.772217 4.011984 3.649204 4.558525 4.024821 4.923716 1.104636 7.306946 8.410877 3.685482 2.471375 5.091462 4.078870 3.536352 4.652198 5.512393 4.565319 3.981021 4.758566 5.517473 1.784469 0.000000 6.209341 7.259400 2.200147 2.823089 2.824606 2.853419 2.858537 4.296873 4.298759 4.822545 1.116884 7.239720 8.545712 2.950641 2.951074 3.944799 2.538667 2.554220 3.951478 5.016488 4.659431 4.665684 5.018346 5.113080 1.796248 1.796220 0.000000 2.538231 3.267905 6.610148 6.361276 6.177191 6.926534 6.808354 4.928213 4.663333 4.009151 8.077742 2.165543 1.101823 7.097915 6.801158 6.628624 8.014675 7.860732 6.431813 5.036045 4.831691 4.531140 4.594419 4.323581 8.495472 8.390841 8.708357 0.000000 2.802097 3.065147 6.591277 6.089518 6.538082 6.865612 7.134706 4.544893 5.188110 4.178604 8.027734 2.152217 1.105291 6.586926 7.322693 6.515250 7.877399 8.230127 6.940398 4.392394 4.283618 5.021547 5.466658 4.586717 8.228382 8.489811 8.700950 1.780542 0.000000 3.317883 2.643602 7.398368 6.790233 7.050622 7.194292 7.356619 5.301105 5.665161 4.600240 8.873246 2.151496 1.099972 7.418731 7.845824 6.641021 8.229369 8.441692 6.903914 5.022411 5.383801 5.774611 5.656979 4.604222 9.222489 9.371576 9.385940 1.809265 1.792404 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:13,11,6,7,8,9,12,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)/CRV:7.3,12.1/rA:30OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8740822 0.4304822 0.4171478 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= 5980 LenP2D= 20493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.40D-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= 162 162 162 162 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.385886478155 -595.482969454683 -0.097082976528 -595.531963060217 -0.048993605533 -595.103095927099 0.428867133117 -595.645967247118 -0.542871320019 -595.681180877513 -0.035213630395 -595.683104603370 -0.001923725857 -595.683177600813 -0.000072997442 -595.683186263529 -0.000008662716 -595.683485003050 -0.000298739521 -595.683485694733 -0.000000691683 -595.683485398972 0.000000295761 -595.683485802367 -0.000000403395 -595.683485825237 -0.000000022871 -595.683485825887 -0.000000000649 -595.683485825960 -0.000000000074 -595.683485825962 -0.000000000001 -595.683485826 17 5.927335577422e+02 -3.110043730708e+03 1.061142054384e+03 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= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791989. 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= 1.23D+02 4.22D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 7.26D+01 2.76D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 1.43D-01 3.94D-02. 90 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 4.28D-05 8.51D-04. 46 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 2.51D-09 4.61D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 8.16D-14 3.46D-08. 1 vectors produced by pass 6 Test12= 6.13D-15 1.08D-09 XBig12= 1.22D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.947 -1.223 106.497 0.572 0.011 98.316 191.536 -8.842 200.745 -0.333 5.150 162.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.500S 2017-07-30T08:05:34.000+02:00 -18.79581 -18.75330 -13.98392 -10.02404 -9.95229 -9.92582 -9.92510 -9.90962 -9.90360 -9.89346 -9.89245 -9.89140 -9.88938 -0.99764 -0.92150 -0.85229 -0.73048 -0.69143 -0.68704 -0.66955 -0.61626 -0.58144 -0.55999 -0.51490 -0.50208 -0.47673 -0.44931 -0.43421 -0.41592 -0.40972 -0.39770 -0.39502 -0.38904 -0.36791 -0.36239 -0.35541 -0.35284 -0.34917 -0.34170 -0.32894 -0.32019 -0.30383 -0.29209 -0.28867 -0.28389 -0.27126 -0.27076 -0.24392 -0.22021 -0.16489 -0.03912 0.04656 0.07983 0.09197 0.09735 0.09840 0.10534 0.11148 0.11583 0.12497 0.13342 0.13976 0.14337 0.14697 0.15061 0.15956 0.16513 0.16872 0.17523 0.17953 0.18562 0.19316 0.20049 0.20647 0.21259 0.21835 0.22590 0.23540 0.24813 0.25420 0.26460 0.26945 0.27320 0.28093 0.29522 0.29863 0.30811 0.31260 0.33492 0.33682 0.34761 0.34880 0.36413 0.38529 0.40017 0.40543 0.42082 0.42933 0.43637 0.44431 0.45162 0.46045 0.48082 0.48374 0.50694 0.51457 0.52479 0.54504 0.57846 0.60173 0.61019 0.63423 0.66315 0.69838 0.73107 0.73587 0.79550 0.84230 0.85615 0.85950 0.88291 0.89361 0.90005 0.91665 0.93213 0.96769 0.97907 1.02222 1.03425 1.04954 1.05596 1.07247 1.08059 1.09462 1.09896 1.10505 1.13134 1.17146 1.19253 1.21112 1.23671 1.24729 1.26027 1.28933 1.30583 1.39795 1.44940 1.52123 1.53860 1.65231 1.77937 22.37661 22.44958 22.57623 22.58736 22.59797 22.61184 22.61833 22.68089 22.68734 22.69233 31.55461 41.53008 41.54175 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 -0.274517 -0.255289 -0.062984 -0.146493 -0.138169 -0.486477 -0.484113 -0.464846 -0.487848 0.024441 -0.645349 0.279062 -0.761658 0.232711 0.233621 0.224707 0.233088 0.232162 0.216317 0.229234 0.223566 0.232529 0.208020 0.248590 0.228363 0.227536 0.195639 0.247568 0.246968 0.243619 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 -0.274517 -0.255289 -0.062984 0.086218 0.095453 -0.028682 -0.035633 -0.012047 -0.047299 0.273031 0.006189 0.279062 -0.023503 0.00000 6.27961854e-01 -3.75418683e-01 5.82234385e-02 1.40947051e+02 -1.22318949e+00 1.06496759e+02 5.71624999e-01 1.13795668e-02 9.83160779e+01 -11.6849 -3.1785 -0.0004 0.0003 0.0006 18.7566 42.5700 51.6750 63.8304 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 41.9576 51.5314 63.6308 87.7886 164.7490 175.3218 200.2102 218.2442 260.7384 280.8252 318.3654 360.7940 370.5163 437.2313 457.9238 495.3696 568.8697 573.6366 628.3915 693.5069 740.0445 768.0283 776.8424 819.8457 838.5647 854.4391 867.7826 919.8833 953.3139 963.7689 980.0860 981.3112 1001.2012 1034.3435 1041.6348 1043.4670 1070.8229 1104.1406 1113.6145 1128.5033 1148.6435 1156.5294 1194.8172 1202.5156 1211.0547 1223.9356 1243.4895 1255.6809 1273.2278 1290.8004 1293.9989 1311.0663 1315.3449 1344.0722 1352.5517 1364.6211 1383.4036 1427.3043 1448.5684 1453.4523 1455.9418 1461.3802 1464.6527 1467.3412 1482.3403 1489.8217 1641.6352 2882.1079 3002.7737 3003.5773 3005.6490 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