Gaussian 09 GINC-KIMIK2022 CBGUSER 000181602 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:13,10,11,9,12,6,8,7,5,4,3,2,1/CRV:5.3,12.1/rA:27OO1NNCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4s5;s1s7;s3s8;s6;s3s10;s2s4;s12;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26884.inp" -scrdir="/scratch/" chk=000181602.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181602 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 6 8 12 5 9 11 7 12 24 6 7 14 10 15 8 16 9 17 18 19 11 20 21 22 23 13 25 26 27 1.4765 1.4602 1.218 1.5276 1.5236 1.5052 1.4616 1.4032 1.0173 1.5693 1.5597 1.0945 1.5347 1.0962 1.5707 1.121 1.5511 1.0902 1.1037 1.1049 1.5486 1.1053 1.1001 1.109 1.1042 1.5023 1.1032 1.0978 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 9 7 7 12 3 3 3 6 6 7 1 1 1 5 5 10 4 4 4 5 5 8 1 1 1 7 7 9 3 3 3 8 8 18 6 6 6 11 11 20 3 3 3 10 10 22 2 2 4 12 12 12 25 25 26 1 3 3 3 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 8 9 11 11 12 24 24 6 7 14 7 14 14 5 10 15 10 15 15 5 8 16 8 16 16 7 9 17 9 17 17 8 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 4 13 13 25 26 27 26 27 27 106.9679 102.9949 103.5553 110.6979 120.9468 116.71 122.035 101.1323 105.4886 112.1177 101.3091 117.4014 117.4098 102.2921 108.809 105.4907 105.5395 117.7916 115.8463 114.6717 115.6395 109.8716 91.7833 112.647 111.2615 100.3741 107.5034 106.3645 102.3528 119.7808 118.5494 104.132 113.2238 108.021 111.442 112.4573 107.5908 104.5933 109.9729 111.8639 111.6136 112.0929 106.7789 107.0406 107.4861 111.1455 111.482 112.6188 106.9913 120.8838 124.3898 114.7226 109.7151 112.4324 112.4733 106.9784 106.9597 107.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 8 8 8 6 6 6 9 9 9 11 11 11 5 5 5 11 11 11 5 5 5 9 9 9 12 12 12 24 24 24 7 7 24 24 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 1 1 1 5 5 5 15 15 15 4 4 4 5 5 5 16 16 16 1 1 1 7 7 7 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 4 4 4 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 10 15 7 9 17 6 7 14 6 7 14 8 18 19 8 18 19 10 22 23 10 22 23 5 8 16 5 8 16 2 13 2 13 1 10 15 1 10 15 1 10 15 4 8 16 4 8 16 4 8 16 11 20 21 11 20 21 11 20 21 1 9 17 1 9 17 1 9 17 3 18 19 3 18 19 3 18 19 3 22 23 3 22 23 3 22 23 25 26 27 25 26 27 6.8546 -104.4835 130.6049 -41.8245 64.7809 -167.2759 72.9935 -32.1907 -161.1131 -42.3956 -147.5799 83.4978 -3.4855 -124.6999 116.2599 106.6557 -14.5587 -133.5989 33.716 -86.1611 157.0726 -76.0611 164.0618 47.2955 -134.3173 120.7041 -6.25 39.4327 -65.5459 167.5 -2.5416 178.135 -175.9542 4.7224 -77.6441 36.1272 167.2792 30.832 144.6033 -84.2447 160.0641 -86.1646 44.9874 -66.9342 52.4529 166.4132 -171.9886 -52.6015 61.3587 58.7846 178.1717 -67.8681 93.1253 -26.8487 -145.3248 -16.0312 -136.0052 105.5187 -148.287 91.7391 -26.737 176.0619 65.3848 -68.1671 57.4954 -53.1816 173.2664 -57.6863 -168.3633 58.0847 -67.815 54.5797 175.4882 37.395 159.7897 -79.3018 171.6609 -65.9444 54.9641 -10.5593 106.7219 -133.0012 108.3098 -134.4089 -14.132 -131.9582 -14.677 105.5999 -0.3887 118.5273 -119.3072 178.9077 -62.1763 59.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5365 LenP2D= 18706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.93D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00152 0.00354 0.00992 0.01201 0.01662 0.01738 0.01813 0.02598 0.03008 0.03549 0.03686 0.03816 0.03974 0.04224 0.04568 0.04957 0.05128 0.05584 0.05724 0.05742 0.06178 0.06487 0.06515 0.06855 0.06890 0.07111 0.07612 0.07854 0.07990 0.08153 0.08561 0.09045 0.10095 0.10391 0.10661 0.11975 0.13165 0.13678 0.15686 0.16212 0.16264 0.17681 0.18854 0.20896 0.21925 0.23017 0.24492 0.24549 0.25940 0.26785 0.27233 0.28294 0.28940 0.30426 0.31430 0.31706 0.32500 0.32908 0.33153 0.33230 0.33272 0.33418 0.33575 0.33700 0.33776 0.34071 0.34206 0.34283 0.34767 0.35081 0.36346 0.44141 0.44921 0.80831 RFO step: Lambda=-9.86299063D-09. 1 2 0.00019024 0.00000006 0.00000008 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D93 D94 2.86920 2.81381 2.39751 2.88151 2.90282 2.83741 2.75690 2.62345 1.93357 2.93880 2.90958 2.07857 2.92354 2.08334 2.95608 2.08045 2.91822 2.07322 2.08674 2.08909 2.97461 2.08445 2.08895 2.08843 2.08256 2.88464 2.08527 2.08604 2.08590 1.82949 1.80499 1.80487 1.96097 2.13472 2.04044 2.10782 1.77483 1.80541 1.95787 1.82235 2.02096 2.05005 1.78082 1.93993 1.86742 1.83581 2.03635 1.99284 1.96759 2.03258 1.90965 1.60744 1.99805 1.93580 1.77953 1.88680 1.88457 1.77652 2.05543 2.05652 1.79559 1.94452 1.92787 1.93384 1.96018 1.90086 1.81440 1.91031 1.93525 1.96973 1.94912 1.88489 1.85771 1.89201 1.92046 1.93024 1.98101 1.88099 2.13041 2.13776 2.01500 1.90259 1.90322 1.98282 1.86976 1.90220 1.89996 0.14141 -1.80798 2.28874 -0.72514 1.13878 -2.90171 1.27783 -0.60899 -2.83512 -0.76969 -2.65652 1.40054 -0.02987 -2.10241 2.06561 1.90485 -0.16769 -2.28285 0.59858 -1.47822 2.75195 -1.33622 2.87017 0.81715 -2.66598 1.79073 -0.42128 0.45403 -1.37245 2.69874 -0.01767 3.11904 -3.13687 -0.00016 -1.37249 0.65404 2.88258 0.50120 2.52773 -1.52691 2.78352 -1.47314 0.75540 -1.13040 0.96257 2.95491 -2.98137 -0.88840 1.10394 1.03672 3.12969 -1.16116 1.62293 -0.48569 -2.56334 -0.29120 -2.39982 1.80571 -2.54581 1.62875 -0.44890 3.01615 1.06774 -1.20911 0.97835 -0.97006 3.03627 -1.06807 -3.01649 0.98984 -1.22196 0.85804 2.98818 0.64405 2.72405 -1.42900 2.92023 -1.28296 0.84718 -0.18479 1.86684 -2.29988 1.88345 -2.34811 -0.23164 -2.27229 -0.22067 1.89580 -0.98346 1.05243 -3.10831 2.16304 -2.08426 0.03818 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 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 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0.00003 -0.00005 0.00004 0.00000 0.00003 0.00007 0.00000 -0.00005 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00007 -0.00008 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00003 -0.00011 0.00008 0.00004 -0.00010 0.00004 -0.00008 -0.00007 0.00015 0.00003 0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00007 -0.00003 -0.00006 -0.00009 0.00002 -0.00004 -0.00007 0.00003 -0.00003 -0.00006 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00023 -0.00022 -0.00020 -0.00004 -0.00021 0.00021 0.00003 -0.00003 0.00000 -0.00009 -0.00004 -0.00001 -0.00010 0.00000 0.00003 -0.00006 0.00005 0.00005 0.00001 0.00004 0.00004 0.00000 0.00005 0.00005 0.00001 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00012 0.00010 0.00010 -0.00005 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00005 0.00006 0.00062 0.00050 0.00065 0.00080 0.00068 0.00083 2.86914 2.81380 2.39746 2.88146 2.90285 2.83741 2.75688 2.62346 1.93357 2.93878 2.90958 2.07858 2.92358 2.08335 2.95611 2.08046 2.91822 2.07324 2.08673 2.08909 2.97461 2.08446 2.08894 2.08843 2.08255 2.88466 2.08528 2.08604 2.08588 1.82951 1.80500 1.80487 1.96099 2.13470 2.04045 2.10783 1.77483 1.80539 1.95787 1.82238 2.02092 2.05009 1.78082 1.93996 1.86748 1.83580 2.03630 1.99280 1.96758 2.03259 1.90968 1.60743 1.99806 1.93577 1.77953 1.88679 1.88459 1.77649 2.05546 2.05650 1.79559 1.94448 1.92788 1.93390 1.96010 1.90091 1.81439 1.91031 1.93523 1.96976 1.94912 1.88491 1.85770 1.89205 1.92042 1.93025 1.98100 1.88100 2.13044 2.13765 2.01508 1.90264 1.90312 1.98286 1.86968 1.90213 1.90011 0.14145 -1.80795 2.28874 -0.72514 1.13874 -2.90176 1.27782 -0.60904 -2.83519 -0.76973 -2.65658 1.40045 -0.02985 -2.10245 2.06554 1.90488 -0.16772 -2.28292 0.59863 -1.47820 2.75195 -1.33618 2.87018 0.81715 -2.66598 1.79074 -0.42124 0.45380 -1.37267 2.69854 -0.01771 3.11883 -3.13666 -0.00013 -1.37252 0.65404 2.88250 0.50116 2.52772 -1.52701 2.78351 -1.47311 0.75534 -1.13035 0.96262 2.95492 -2.98132 -0.88836 1.10394 1.03677 3.12974 -1.16115 1.62297 -0.48567 -2.56333 -0.29117 -2.39981 1.80572 -2.54569 1.62886 -0.44881 3.01610 1.06770 -1.20913 0.97831 -0.97009 3.03627 -1.06812 -3.01652 0.98984 -1.22194 0.85804 2.98823 0.64405 2.72403 -1.42896 2.92023 -1.28297 0.84722 -0.18483 1.86685 -2.29985 1.88340 -2.34811 -0.23162 -2.27230 -0.22062 1.89586 -0.98284 1.05293 -3.10766 2.16384 -2.08358 0.03901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.001208 0.000190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.477107e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 6 8 12 5 9 11 7 12 24 6 7 14 10 15 8 16 9 17 18 19 11 20 21 22 23 13 25 26 27 1.5183 1.489 1.2687 1.5248 1.5361 1.5015 1.4589 1.3883 1.0232 1.5551 1.5397 1.0999 1.5471 1.1025 1.5643 1.1009 1.5443 1.0971 1.1043 1.1055 1.5741 1.103 1.1054 1.1051 1.102 1.5265 1.1035 1.1039 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 9 7 7 12 3 3 3 6 6 7 1 1 1 5 5 10 4 4 4 5 5 8 1 1 1 7 7 9 3 3 3 8 8 18 6 6 6 11 11 20 3 3 3 10 10 22 2 2 4 12 12 12 25 25 26 1 3 3 3 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 8 9 11 11 12 24 24 6 7 14 7 14 14 5 10 15 10 15 15 5 8 16 8 16 16 7 9 17 9 17 17 8 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 4 13 13 25 26 27 26 27 27 104.8219 103.4186 103.4114 112.3554 122.3103 116.9087 120.7693 101.6902 103.4425 112.1777 104.4129 115.7928 117.4595 102.0337 111.1501 106.9951 105.184 116.674 114.1812 112.7346 116.4582 109.4149 92.0995 114.4796 110.9134 101.9595 108.1055 107.978 101.7872 117.7674 117.8298 102.88 111.4126 110.4589 110.8006 112.31 108.9115 103.9576 109.4527 110.8817 112.8575 111.6764 107.9961 106.4388 108.4041 110.0345 110.5944 113.5034 107.7729 122.0636 122.4848 115.451 109.0106 109.0463 113.6072 107.1294 108.9878 108.8599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 8 8 8 6 6 6 9 9 9 11 11 11 5 5 5 11 11 11 5 5 5 9 9 9 12 12 12 24 24 24 7 7 24 24 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 1 1 1 5 5 5 15 15 15 4 4 4 5 5 5 16 16 16 1 1 1 7 7 7 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 4 4 1 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 6 6 6 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 10 15 7 9 17 6 7 14 6 7 14 8 18 19 8 18 19 10 22 23 10 22 23 5 8 16 5 8 16 2 13 2 13 1 10 15 1 10 15 1 10 15 4 8 16 4 8 16 4 8 16 11 20 21 11 20 21 11 20 21 1 9 17 1 9 17 1 9 17 3 18 19 3 18 19 3 18 19 3 22 23 3 22 23 3 22 23 25 26 27 25 26 8.1024 -103.5896 131.1349 -41.5474 65.2472 -166.2557 73.2144 -34.8928 -162.4404 -44.1002 -152.2073 80.2451 -1.7113 -120.4595 118.3508 109.1401 -9.6081 -130.7978 34.2961 -84.6956 157.6749 -76.5598 164.4485 46.819 -152.7496 102.601 -24.1374 26.0139 -78.6354 154.6262 -1.0125 178.7079 -179.7293 -0.0089 -78.6377 37.4737 165.1598 28.7168 144.8282 -87.4857 159.4837 -84.4049 43.2812 -64.767 55.1513 169.3039 -170.8198 -50.9015 63.2511 59.3996 179.3178 -66.5296 92.9872 -27.8281 -146.8688 -16.6844 -137.4996 103.4597 -145.8641 93.3206 -25.7201 172.8129 61.177 -69.2771 56.0556 -55.5803 173.9656 -61.1961 -172.832 56.7139 -70.013 49.162 171.2103 36.9013 156.0763 -81.8754 167.3167 -73.5082 48.54 -10.5875 106.9619 -131.7732 107.9136 -134.537 -13.2721 -130.1927 -12.6433 108.6216 -56.348 60.3 -178.0931 123.9329 -119.4191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:13,10,11,9,12,6,8,7,5,4,3,2,1/CRV:5.3,12.1/rA:27OO1NNCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4s5;s1s7;s3s8;s6;s3s10;s2s4;s12;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756157 0.000000 2.854605 5.067863 0.000000 3.695579 2.281946 3.007321 0.000000 2.372664 4.111618 1.527580 2.544064 0.000000 1.476521 4.972449 2.392073 3.783979 1.569331 0.000000 2.329224 2.788306 2.457392 1.461617 1.559725 2.419824 0.000000 1.460173 3.950761 2.425162 2.567158 2.247751 2.360212 1.570721 0.000000 2.429065 4.942763 1.523645 2.965654 2.387831 2.821461 2.432171 1.551090 0.000000 2.448836 6.370701 2.455673 4.854403 2.471588 1.534745 3.666059 3.289970 3.073287 0.000000 3.192598 6.378717 1.505249 4.457490 2.382679 2.439555 3.659191 3.374235 2.491682 1.548644 0.000000 4.713690 1.218044 4.392640 1.403213 3.724725 4.865555 2.492932 3.659217 4.305203 6.094154 5.817234 0.000000 6.058427 2.409931 5.267495 2.447309 4.877481 6.178581 3.820862 4.865857 5.201223 7.270580 6.747878 1.502331 0.000000 3.370625 4.289009 2.188744 2.918778 1.094549 2.289517 2.280920 3.304681 3.360052 3.018252 2.844114 3.905900 4.937765 0.000000 2.060677 5.076133 3.415423 4.344112 2.295368 1.096215 2.945617 3.131590 3.864814 2.241440 3.392425 5.206944 6.603807 2.688819 0.000000 2.562896 2.344420 3.457543 2.122908 2.244051 2.682922 1.120969 2.236226 3.437940 4.154789 4.478113 2.571512 4.057711 2.735540 2.784833 0.000000 2.053715 4.023525 3.445876 3.039327 3.305241 3.286791 2.314487 1.090230 2.282725 4.213804 4.368869 3.858325 5.015341 4.331054 3.910008 2.699155 0.000000 2.658227 5.947819 2.205841 4.054453 3.203711 3.194099 3.408013 2.208059 1.103658 3.031302 2.539927 5.367181 6.255676 4.184290 4.241156 4.311519 2.701644 0.000000 3.411219 4.918327 2.141022 2.829513 3.095636 3.838235 2.854400 2.221726 1.104917 4.120466 3.297760 4.089219 4.703298 3.927827 4.851738 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4.886483 4.316748 3.994244 2.645215 0.000000 2.629399 5.725092 2.194890 4.010017 3.171907 3.147485 3.374858 2.194366 1.104255 3.013962 2.543994 5.174914 6.110348 4.159932 4.209402 4.270318 2.726502 0.000000 3.434915 4.632501 2.183780 2.808314 3.148591 3.871600 2.857007 2.214275 1.105500 4.166401 3.331486 3.848094 4.515136 4.000941 4.898765 3.879632 2.608531 1.798005 0.000000 2.558246 7.044805 3.146446 5.472211 3.320628 2.178703 4.283479 3.547123 3.338281 1.103044 2.245748 6.721288 7.915050 3.997560 2.795068 4.788068 4.332702 2.889673 4.402575 0.000000 3.422869 7.228673 3.291467 5.570656 3.091264 2.198756 4.452548 4.339476 4.169312 1.105423 2.232748 6.843643 7.979618 3.260894 2.435460 4.861682 5.317460 4.098486 5.190014 1.786644 0.000000 4.194816 6.922121 2.126877 4.776761 2.805352 3.112480 4.225938 4.312267 3.451934 2.218772 1.105148 6.150592 6.915410 2.810496 3.863376 5.035950 5.372398 3.592737 4.116607 3.049045 2.381991 0.000000 3.791421 7.096587 2.145396 4.999571 3.331380 3.315680 4.386812 3.841504 2.673007 2.252976 1.102041 6.366111 7.171840 3.865890 4.297558 5.304451 4.727014 2.307054 3.336636 2.453277 2.933458 1.783079 0.000000 4.199943 3.240811 2.558662 1.023202 2.618297 4.059189 2.127543 3.024721 2.822247 4.811261 4.023948 2.104191 2.615784 2.865232 4.782577 2.976100 3.612441 3.906466 2.540694 5.519310 5.545974 4.325858 4.595869 0.000000 6.575200 2.754542 5.837679 3.206692 5.702697 6.928803 4.504427 5.213904 5.487569 7.964568 7.338232 2.155275 1.103477 5.955695 7.461672 4.730751 5.071361 6.475211 4.827001 8.517969 8.765470 7.730038 7.785596 3.409948 0.000000 6.794335 2.778981 5.877265 3.179932 5.454406 6.799426 4.471932 5.626473 5.963956 7.889854 7.315880 2.156036 1.103883 5.383225 7.166897 4.543344 5.752251 7.048307 5.517445 8.624965 8.510681 7.500141 7.958616 3.367139 1.775883 0.000000 6.249676 3.369572 4.792523 2.576873 4.824673 6.259386 4.035454 4.934279 4.838198 7.087231 6.236903 2.213159 1.103809 4.887029 6.875009 4.534811 5.159677 5.875220 4.197606 7.777210 7.797515 6.436304 6.710978 2.276330 1.796849 1.795747 0.000000 1.9127018 0.4983132 0.4585907 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5366 LenP2D= 18728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.80D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.268427793647 -610.237623011571 0.030804782076 -610.420660403019 -0.183037391447 -610.447888518961 -0.027228115943 -610.499117396237 -0.051228877276 -610.500809244965 -0.001691848728 -610.500981271623 -0.000172026658 -610.501000858728 -0.000019587105 -610.501001693782 -0.000000835054 -610.501024291139 -0.000022597357 -610.501024645365 -0.000000354227 -610.501024580315 0.000000065050 -610.501024663532 -0.000000083216 -610.501024667095 -0.000000003563 -610.501024667231 -0.000000000137 -610.501024667267 -0.000000000035 -610.501024667262 0.000000000004 -610.501024667 17 6.079512177316e+02 -3.140825589950e+03 1.064478726672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80025945e-01 -1.11590303e+00 -1.00634578e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010927654 0.021599066 -0.000906031 -0.000039556 0.042058196 0.056599505 -0.003747727 0.004035219 0.002203164 -0.003387837 0.002092582 0.006755495 -0.002580134 0.009139028 0.001742741 0.000040963 -0.010159313 0.001278269 0.001354298 -0.001534998 -0.003827897 0.003495497 -0.008926985 0.001954087 0.010880275 0.004443343 -0.006019276 -0.010941252 -0.000094194 0.003408946 0.003901099 -0.012718008 -0.003866994 -0.011461966 -0.035453737 -0.050033431 0.018024655 -0.001002221 -0.000814254 -0.000159498 -0.001494479 0.002626332 -0.001262470 -0.005062311 0.005052793 0.001297964 -0.006033980 -0.011566321 0.005695906 0.002791814 -0.002828575 -0.001799518 -0.001029679 0.002350474 0.001354468 0.003991640 -0.001888127 0.001758749 0.001270505 0.002166675 -0.000666613 -0.002833714 0.002859324 -0.000941935 0.002044799 0.000344243 0.003344319 0.000106023 -0.000074838 0.003152942 -0.003264084 -0.002519028 -0.002510906 0.000594918 0.000914599 -0.001824050 -0.005353794 -0.000667760 -0.002050022 0.000794365 -0.005244115 0.056599505 0.011726905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.510680620350 -610.510707340753 -0.000026720403 -610.510860734151 -0.000153393398 -610.510856123568 0.000004610583 -610.510861398915 -0.000005275347 -610.510861476898 -0.000000077983 -610.510861503286 -0.000000026388 -610.510861503684 -0.000000000398 -610.510861503728 -0.000000000044 -610.510861503741 -0.000000000013 -610.510861504 10 6.076070327594e+02 -3.136186279112e+03 1.062337001722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.764144 -18.726495 -14.028077 -14.006190 -9.999811 -9.955323 -9.955075 -9.947307 -9.941610 -9.928652 -9.927386 -9.902556 -9.902124 -0.950185 -0.939826 -0.860372 -0.836305 -0.731063 -0.702799 -0.666960 -0.644421 -0.618157 -0.555336 -0.540668 -0.524329 -0.498925 -0.488514 -0.452972 -0.444522 -0.420027 -0.410534 -0.405137 -0.397387 -0.379121 -0.359914 -0.350800 -0.346415 -0.341378 -0.333512 -0.326298 -0.323934 -0.319141 -0.306206 -0.303804 -0.278683 -0.226356 -0.201339 -0.198403 -0.185938 -0.019569 0.039833 0.054493 0.064735 0.077178 0.086864 0.091533 0.104125 0.108964 0.111359 0.121801 0.129332 0.139085 0.143767 0.146297 0.150206 0.158441 0.168602 0.173327 0.179256 0.185798 0.199591 0.202986 0.215543 0.223385 0.232528 0.243204 0.248118 0.253779 0.265760 0.270037 0.275574 0.295365 0.304160 0.309579 0.330329 0.338549 0.345033 0.352033 0.365299 0.375106 0.387371 0.390805 0.394123 0.406558 0.409305 0.427216 0.446585 0.455704 0.461205 0.477315 0.489414 0.507971 0.515284 0.552669 0.583129 0.619194 0.621596 0.648557 0.651467 0.723204 0.740458 0.775219 0.807644 0.821402 0.831614 0.846712 0.863997 0.920108 0.924274 0.935255 0.955096 0.972889 0.981828 1.004715 1.032249 1.035054 1.050064 1.062863 1.090689 1.100131 1.119504 1.126682 1.156157 1.170156 1.196529 1.208322 1.225662 1.247884 1.267177 1.382574 1.471671 1.555630 1.579232 1.669797 1.821594 22.401249 22.454639 22.534351 22.570649 22.581329 22.607502 22.619089 22.648241 22.662089 31.497502 31.543159 41.547571 41.565334 29.117679 29.117890 22.045165 22.049536 15.959025 15.958948 15.958319 15.957150 15.956061 15.958145 15.957156 15.956832 15.955274 2.096498 2.440338 2.035064 2.036855 1.508545 1.636240 1.489687 1.676601 1.551034 1.651753 1.455226 1.456711 1.500011 1.206868 1.213839 1.325049 1.416507 1.115648 1.287625 1.159554 1.256643 1.290679 1.333855 1.363793 1.628505 1.883339 1.526308 1.404490 1.561146 1.400147 1.451726 2.032956 2.112448 2.184774 2.344015 1.821860 2.118943 2.021180 1.391255 1.577649 1.386045 1.526172 1.309528 1.452465 1.273014 1.219260 1.428544 1.439240 1.372149 1.370245 1.380254 1.256270 1.468365 1.201014 1.360564 1.485541 1.540314 1.483574 1.465827 1.748385 1.647771 1.692655 1.674883 1.556301 1.401257 1.287264 1.487987 1.199346 1.781814 1.758475 1.504946 1.871973 1.590244 1.882707 2.010497 2.169792 2.252637 1.869150 2.918730 2.121588 2.368810 2.582031 2.418235 2.007740 2.024393 1.693412 1.822931 1.650999 3.336735 2.076449 1.831693 2.089478 1.973858 1.708341 2.220160 2.180757 2.446759 2.233306 2.528560 2.473142 2.763028 2.738031 2.895698 2.728695 2.915482 2.917331 2.909621 2.903884 2.990747 2.976070 2.889971 2.889958 2.969989 2.950674 2.596755 2.749652 2.953843 2.749086 2.648968 2.824756 2.773891 2.712289 2.734844 3.012295 2.883433 2.787253 3.059955 3.099626 3.613002 4.157007 5.092443 5.310972 57.407233 57.412799 57.414996 57.418146 57.394185 57.388376 57.397060 57.374218 57.373536 80.073232 80.071646 105.846273 105.843658 6.076070327594D+02 PT3381S Mon Oct 2 15:29:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 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 1.13249 0.85923 0.95313 0.92526 1.09193 1.05474 1.23156 0.31245 0.30017 0.38601 1.13252 0.85921 0.97222 0.86048 1.31360 1.03188 1.03309 0.45794 0.29223 0.31858 1.15963 0.83058 0.84747 0.78182 1.03307 0.99869 0.90779 0.22933 0.18397 0.10633 1.15917 0.83112 0.82595 0.71132 0.95546 1.06444 1.09274 0.09282 0.29747 0.35509 1.17439 0.81396 0.72969 0.62352 0.87599 0.91207 0.79994 0.07301 0.25444 0.08528 1.17451 0.81398 0.74458 0.55650 0.88196 0.71965 0.92151 0.04051 0.04743 0.18399 1.17433 0.81408 0.73319 0.56614 0.79375 0.88212 0.93151 -0.02648 0.02392 0.21172 1.17449 0.81398 0.74613 0.57359 0.73621 0.95166 0.84316 0.02787 0.23912 0.04249 1.17436 0.81415 0.73376 0.63575 0.95408 0.77585 0.89336 0.27163 0.06740 0.12431 1.17432 0.81419 0.72781 0.61981 0.89220 0.90150 0.86666 0.14715 0.18499 0.13702 1.17438 0.81415 0.73566 0.63022 0.77368 0.91666 0.92475 0.09226 0.20710 0.20225 1.17458 0.81423 0.79554 0.23157 0.88233 0.80257 0.78486 0.08064 0.08792 0.10971 1.17419 0.81432 0.72620 0.71459 0.89207 0.92292 0.92148 0.18280 0.21593 0.21612 0.51623 0.20446 0.51769 0.23270 0.50856 0.16857 0.51550 0.20697 0.51263 0.25686 0.51515 0.25036 0.50961 0.24318 0.51284 0.26024 0.51683 0.24329 0.51657 0.25321 0.48964 0.17907 0.50411 0.24276 0.50389 0.24292 0.51081 0.27645 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.246963 -0.271742 -0.078685 -0.385569 -0.342289 -0.084626 -0.104265 -0.148719 -0.444673 -0.465653 -0.471116 0.236046 -0.780618 0.279307 0.249612 0.322871 0.277530 0.230507 0.234486 0.247212 0.226922 0.239875 0.230216 0.331285 0.253121 0.253193 0.212737 0.00000 -4.65776677e-01 -1.48323225e+00 -9.01544074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1839 -3.7700 -2.2915 4.5679 -75.2603 -84.5524 -78.1156 -2.5713 -6.6736 -8.5293 4.0492 -5.2430 1.1939 -2.5713 -6.6736 -8.5293 -13.4631 -45.5629 -26.2410 -18.4406 -49.0927 -32.1898 -24.9026 -17.5060 -17.8736 -12.5463 -2279.5748 -551.6218 -436.2921 -241.6486 -163.8105 -211.3125 -106.4867 -130.4640 -88.2266 -549.4493 -491.3227 -182.3500 -81.4395 -64.7776 -91.0062 0 -610.5108615 9.114E-9 1.114E-5 3.0104454,-3.8980467,0.8876014,-1.9116952,-4.9616671,-6.3413342 C01 [X(C9H14N2O2)] -0.4657767 -1.4832323 -0.9015441 @ 0.000005969 -0.000015795 -0.000010765 0.000014195 -0.000022432 -0.000026401 -0.000001358 -0.000003966 0.000016236 -0.000010368 0.000006759 -0.000001770 -0.000004398 0.000008919 -0.000005618 0.000007215 0.000031389 -0.000010488 0.000012847 -0.000008626 -0.000002783 0.000000640 0.000008793 -0.000009586 -0.000000956 0.000003147 -0.000013268 -0.000011477 -0.000005658 -0.000004974 0.000002090 -0.000012272 0.000012853 -0.000026002 0.000022179 0.000012261 0.000001855 -0.000026747 0.000009816 -0.000007758 0.000004932 0.000012123 -0.000003758 0.000008119 -0.000000123 -0.000003918 0.000013548 -0.000006090 0.000003039 0.000002162 -0.000020575 0.000003688 -0.000018177 -0.000005338 0.000005905 -0.000010545 0.000004678 -0.000001600 0.000004809 -0.000006309 0.000000860 0.000008855 0.000003927 -0.000003921 -0.000004717 0.000013515 0.000005485 -0.000008406 0.000007581 -0.000000510 -0.000007248 0.000013707 0.000012190 -0.000007595 -0.000002982 -0.000001426 0.000019654 0.000017239 0.000001471 0.000008919 0.000003136 168.10849999999994 AuxInfo=1/0/N:13,10,11,9,12,6,8,7,5,4,3,2,1/CRV:5.3,12.1/rA:27OO1NNCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4s5;s1s7;s3s8;s6;s3s10;s2s4;s12;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000181602 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,10,11,9,12,6,8,7,5,4,3,2,1/CRV:5.3,12.1/rA:27OO1NNCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4s5;s1s7;s3s8;s6;s3s10;s2s4;s12;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7170.inp" -scrdir="/scratch/" chk=000181602-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181602 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000462 0.000112 0.084682 0.022255 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.161024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.7313559726 158 368 158 49 49 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 27 27 27 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 0 168.10849999999994 AuxInfo=1/0/N:13,10,11,9,12,6,8,7,5,4,3,2,1/CRV:5.3,12.1/rA:27OO1NNCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4s5;s1s7;s3s8;s6;s3s10;s2s4;s12;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753344 0.000000 2.883799 5.041759 0.000000 3.737346 2.325280 2.889663 0.000000 2.389209 4.279259 1.524830 2.497028 0.000000 1.518315 5.152699 2.388416 3.779349 1.555145 0.000000 2.372653 2.846011 2.405677 1.458889 1.539681 2.445624 0.000000 1.489005 3.770146 2.408713 2.570788 2.234748 2.383086 1.564292 0.000000 2.455816 4.741950 1.536106 2.913241 2.402468 2.839307 2.412193 1.544258 0.000000 2.528587 6.512990 2.463726 4.816715 2.464186 1.547069 3.685835 3.341980 3.115696 0.000000 3.269215 6.419895 1.501490 4.348312 2.375215 2.458857 3.636322 3.402192 2.523612 1.574098 0.000000 4.707949 1.268706 4.273089 1.388270 3.764720 4.927767 2.494143 3.528830 4.112763 6.107695 5.731004 0.000000 6.091036 2.453577 5.141227 2.465529 4.903963 6.230397 3.846231 4.807413 5.051917 7.258287 6.623509 1.526485 0.000000 3.385918 4.603563 2.191160 2.870846 1.099932 2.262059 2.267670 3.297758 3.383181 2.978286 2.811192 4.032914 5.020629 0.000000 2.121132 5.388202 3.407185 4.370911 2.274464 1.102456 2.997704 3.180442 3.895190 2.237436 3.397781 5.357981 6.729768 2.631510 0.000000 2.621060 2.479145 3.412891 2.099567 2.233258 2.755464 1.100929 2.211003 3.404863 4.222140 4.486204 2.611540 4.101300 2.728176 2.910110 0.000000 2.104563 3.637830 3.431172 3.029660 3.290176 3.336146 2.291228 1.097102 2.273815 4.307189 4.421732 3.624552 4.886483 4.316748 3.994244 2.645215 0.000000 2.629399 5.725092 2.194890 4.010018 3.171907 3.147484 3.374858 2.194366 1.104255 3.013962 2.543995 5.174914 6.110348 4.159932 4.209403 4.270319 2.726501 0.000000 3.434916 4.632501 2.183779 2.808315 3.148592 3.871600 2.857007 2.214275 1.105501 4.166401 3.331487 3.848094 4.515135 4.000942 4.898765 3.879632 2.608531 1.798005 0.000000 2.558247 7.044806 3.146446 5.472212 3.320628 2.178703 4.283480 3.547123 3.338281 1.103044 2.245748 6.721289 7.915050 3.997561 2.795069 4.788069 4.332702 2.889673 4.402575 0.000000 3.422869 7.228673 3.291466 5.570656 3.091263 2.198755 4.452547 4.339476 4.169312 1.105423 2.232747 6.843644 7.979617 3.260894 2.435461 4.861682 5.317460 4.098486 5.190013 1.786644 0.000000 4.194816 6.922121 2.126877 4.776761 2.805353 3.112479 4.225938 4.312266 3.451934 2.218772 1.105147 6.150593 6.915410 2.810496 3.863376 5.035950 5.372398 3.592737 4.116607 3.049045 2.381990 0.000000 3.791421 7.096587 2.145395 4.999571 3.331381 3.315680 4.386812 3.841504 2.673007 2.252976 1.102041 6.366111 7.171840 3.865890 4.297558 5.304452 4.727014 2.307055 3.336636 2.453277 2.933458 1.783079 0.000000 4.199943 3.240812 2.558662 1.023202 2.618297 4.059189 2.127542 3.024720 2.822248 4.811260 4.023948 2.104192 2.615784 2.865232 4.782577 2.976101 3.612442 3.906466 2.540694 5.519310 5.545973 4.325858 4.595868 0.000000 6.575200 2.754542 5.837679 3.206692 5.702697 6.928803 4.504426 5.213904 5.487569 7.964567 7.338232 2.155275 1.103477 5.955695 7.461672 4.730751 5.071361 6.475211 4.827001 8.517969 8.765470 7.730038 7.785596 3.409949 0.000000 6.794335 2.778980 5.877266 3.179932 5.454406 6.799426 4.471932 5.626473 5.963957 7.889854 7.315881 2.156036 1.103883 5.383225 7.166897 4.543344 5.752251 7.048307 5.517445 8.624965 8.510680 7.500141 7.958616 3.367140 1.775883 0.000000 6.249676 3.369572 4.792523 2.576873 4.824673 6.259386 4.035453 4.934279 4.838198 7.087231 6.236903 2.213158 1.103808 4.887029 6.875008 4.534811 5.159677 5.875220 4.197606 7.777211 7.797514 6.436304 6.710978 2.276330 1.796849 1.795747 0.000000 C9H14N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,10,11,9,12,6,8,7,5,4,3,2,1/CRV:5.3,12.1/rA:27OO1NNCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4s5;s1s7;s3s8;s6;s3s10;s2s4;s12;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9127017 0.4983131 0.4585907 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= 5671 NPrTT= 28756 LenC2= 5366 LenP2D= 18728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.80D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.277569631688 -610.196922095190 0.080647536498 -610.421870269698 -0.224948174508 -610.456002486624 -0.034132216925 -610.507458775157 -0.051456288534 -610.510546207204 -0.003087432046 -610.510837658569 -0.000291451365 -610.510865629840 -0.000027971271 -610.510867300987 -0.000001671147 -610.510839829036 0.000027471952 -610.510840178494 -0.000000349458 -610.510839980631 0.000000197863 -610.510840259527 -0.000000278896 -610.510840268856 -0.000000009329 -610.510840269163 -0.000000000308 -610.510840269191 -0.000000000028 -610.510840269182 0.000000000009 -610.510840269 17 6.076072173070e+02 -3.136186535722e+03 1.062337122173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 1.37D+02 5.48D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 4.24D+01 9.83D-01. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 6.87D-02 3.23D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 2.74D-05 5.86D-04. 48 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 2.24D-09 5.25D-06. 4 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 1.50D-13 4.30D-08. 1 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 1.50D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.584 -2.855 99.017 -4.556 -1.809 90.225 198.794 -14.494 185.536 -6.578 -1.343 153.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140.800S Mon Oct 2 15:34:01 2017 -18.76415 -18.72650 -14.02808 -14.00617 -9.99981 -9.95533 -9.95507 -9.94730 -9.94161 -9.92864 -9.92737 -9.90256 -9.90213 -0.95019 -0.93983 -0.86037 -0.83630 -0.73106 -0.70280 -0.66696 -0.64442 -0.61815 -0.55534 -0.54067 -0.52433 -0.49892 -0.48852 -0.45297 -0.44451 -0.42003 -0.41053 -0.40513 -0.39739 -0.37912 -0.35992 -0.35080 -0.34641 -0.34137 -0.33351 -0.32630 -0.32393 -0.31914 -0.30620 -0.30380 -0.27868 -0.22636 -0.20134 -0.19840 -0.18593 -0.01957 0.03984 0.05450 0.06475 0.07719 0.08686 0.09154 0.10414 0.10896 0.11136 0.12181 0.12933 0.13909 0.14377 0.14631 0.15019 0.15844 0.16859 0.17332 0.17926 0.18580 0.19960 0.20299 0.21556 0.22340 0.23253 0.24321 0.24812 0.25374 0.26576 0.27003 0.27557 0.29540 0.30415 0.30958 0.33033 0.33858 0.34504 0.35204 0.36530 0.37511 0.38737 0.39081 0.39413 0.40658 0.40932 0.42721 0.44664 0.45572 0.46125 0.47733 0.48946 0.50797 0.51530 0.55268 0.58314 0.61920 0.62157 0.64858 0.65148 0.72322 0.74046 0.77523 0.80766 0.82142 0.83160 0.84671 0.86399 0.92012 0.92428 0.93526 0.95510 0.97289 0.98183 1.00470 1.03225 1.03507 1.05006 1.06285 1.09068 1.10013 1.11950 1.12668 1.15616 1.17016 1.19652 1.20832 1.22566 1.24789 1.26719 1.38256 1.47166 1.55565 1.57926 1.66979 1.82159 22.40125 22.45464 22.53436 22.57066 22.58133 22.60750 22.61910 22.64825 22.66209 31.49750 31.54318 41.54757 41.56533 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.246971 -0.271780 -0.078707 -0.385711 -0.342470 -0.084685 -0.103771 -0.149039 -0.444178 -0.465605 -0.471197 0.236149 -0.780674 0.279287 0.249679 0.322764 0.277566 0.230390 0.234370 0.247192 0.226921 0.239879 0.230223 0.331274 0.253135 0.253210 0.212750 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 N C C C C C C C C C -0.246971 -0.271780 -0.078707 -0.054437 -0.063183 0.164994 0.218993 0.128527 0.020582 0.008507 -0.001096 0.236149 -0.061579 0.00000 8.66354200e-01 -1.56271857e+00 -1.91569280e-01 1.38583811e+02 -2.85531077e+00 9.90166353e+01 -4.55604179e+00 -1.80939977e+00 9.02246611e+01 -14.8717 -6.5606 0.0008 0.0009 0.0009 12.8177 32.3094 70.1659 84.8298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1589 70.1411 84.8174 97.1808 146.5809 220.6757 279.7705 311.9539 366.6183 382.0202 437.5394 504.1776 539.9119 582.0456 599.1471 645.2407 649.5063 676.8730 743.1462 754.8523 788.1366 816.6805 838.7310 866.1053 894.4084 907.9368 932.4584 936.4889 967.5081 980.6364 999.0492 1006.2166 1009.5359 1036.7936 1042.0165 1050.5835 1084.8154 1134.1737 1157.6027 1165.6068 1192.6230 1202.8433 1213.6409 1231.1834 1238.5706 1245.2958 1263.2600 1280.5816 1285.7169 1296.2129 1305.9489 1315.8281 1339.8583 1387.1772 1450.4862 1453.8548 1465.5511 1467.1650 1480.3124 1484.3098 1616.8545 2996.5592 2998.9456 3007.8838 3018.9884 3058.8750 3065.1210 3075.5678 3086.1033 3093.1939 3095.8494 3097.3271 3100.7509 3133.5811 3527.7142 5.2994 1.3511 4.0062 1.9657 2.3823 6.9162 3.3431 3.5010 2.4882 2.9366 2.5263 3.7459 5.3315 2.8537 4.9269 1.3895 2.7540 3.1278 2.9817 3.9801 4.9484 2.7893 2.2050 3.7542 3.0796 2.6739 2.5812 3.7611 2.3182 1.7146 2.4744 2.3387 2.9311 1.8108 1.6390 1.8180 1.8390 2.5655 1.7050 2.0598 1.4485 1.3486 1.2889 1.4331 1.2931 1.5091 1.5941 1.4229 1.5287 1.3847 1.3610 1.3309 1.6567 1.2284 1.0461 1.0846 1.1787 1.0899 1.8204 1.0860 6.9061 1.0358 1.0607 1.0622 1.0641 1.0894 1.1043 1.1014 1.0872 1.0946 1.0995 1.0984 1.1003 1.0929 1.0781 0.0032 0.0039 0.0170 0.0109 0.0302 0.1984 0.1542 0.2007 0.1970 0.2525 0.2849 0.5610 0.9157 0.5696 1.0421 0.3409 0.6845 0.8443 0.9702 1.3362 1.8110 1.0961 0.9139 1.6592 1.4515 1.2987 1.3223 1.9434 1.2785 0.9715 1.4551 1.3951 1.7600 1.1469 1.0486 1.1823 1.2751 1.9444 1.3461 1.6488 1.2139 1.1497 1.1185 1.2799 1.1687 1.3788 1.4988 1.3748 1.4889 1.3708 1.3676 1.3577 1.7523 1.3927 1.2967 1.3508 1.4916 1.3822 2.3503 1.4097 10.6372 5.4801 5.6203 5.6621 5.7141 6.0055 6.1129 6.1381 6.1007 6.1706 6.2088 6.2084 6.2328 6.3230 7.9051 4.1714 3.7422 5.9034 1.8189 1.0784 4.2578 0.9570 0.7793 6.0134 2.9977 4.9177 23.2876 8.8213 22.8586 2.1328 55.2542 7.0750 7.4703 4.5535 13.3037 5.3086 13.0790 4.0316 2.3393 3.5488 7.7235 43.1017 0.5901 5.9542 4.1148 8.2799 18.4582 28.4520 2.5021 12.2191 3.0246 14.1993 1.2676 6.6433 3.9600 2.4931 15.2338 11.5904 7.3325 6.5466 12.8595 32.6497 3.0307 14.6324 3.4878 2.7668 4.0692 34.3315 66.7727 14.7570 8.1143 127.9690 17.1998 240.8966 10.8826 213.2582 10.6376 56.2713 26.0831 57.8082 46.1778 16.7119 6.3216 5.0155 5.5124 57.9280 15.5701 18.6084 12.0680 33.4944 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.02 -0.07 0.05 0.01 0.36 -0.02 0.00 0.00 0.02 -0.02 -0.23 0.06 -0.03 -0.06 0.05 -0.02 -0.01 0.01 -0.01 -0.18 -0.09 0.04 -0.13 -0.12 0.05 -0.05 0.03 -0.02 0.13 0.00 -0.01 0.12 0.03 -0.01 0.07 0.02 -0.01 0.01 0.15 -0.06 -0.06 0.12 -0.05 -0.03 0.05 -0.02 -0.23 -0.15 0.06 -0.19 -0.17 0.07 0.02 -0.16 0.07 -0.08 -0.05 0.01 0.17 0.11 -0.04 0.19 0.06 -0.03 0.15 -0.07 0.01 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