Gaussian 09 GINC-KIMIK2063 CBGUSER 000278888 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:36O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s9;s10;s9;s10;s11;s12s17;s13;s14;s15;s16;s19s21;s20s22;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28592.inp" -scrdir="/scratch/" chk=000278888.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278888 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 6 8 6 9 10 8 11 12 13 15 14 16 17 18 19 25 20 26 21 27 22 28 18 29 30 23 31 24 32 23 33 24 34 35 36 1.2032 1.2032 1.3532 1.3591 1.3532 1.3591 1.4349 1.4829 1.4829 1.4135 1.5126 1.5126 1.402 1.402 1.402 1.402 1.4987 1.4987 1.3976 1.0887 1.3976 1.0887 1.3976 1.0887 1.3976 1.0887 1.3315 1.0962 1.0962 1.3988 1.0892 1.3988 1.0892 1.3988 1.0892 1.3988 1.0892 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 6 3 3 6 4 4 5 3 3 8 4 4 7 5 5 13 6 6 14 1 1 7 2 2 8 9 9 19 10 10 20 9 9 21 10 10 22 11 11 18 12 12 17 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 6 9 9 5 10 10 8 11 11 7 12 12 13 15 15 14 16 16 7 17 17 8 18 18 19 25 25 20 26 26 21 27 27 22 28 28 18 29 29 17 30 30 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 118.0674 118.0674 120.7767 117.5861 121.6372 120.7766 117.5861 121.6373 121.1559 117.2291 121.615 121.1559 117.2291 121.615 119.7052 119.7034 120.5913 119.7052 119.7034 120.5914 124.0027 121.4204 114.5768 124.0027 121.4204 114.5769 119.4651 120.263 120.2703 119.4652 120.263 120.2702 119.4651 120.2635 120.2698 119.4651 120.2634 120.2699 123.8082 113.7561 122.4358 123.8081 113.7561 122.4358 120.1927 119.8012 120.0057 120.1927 119.8013 120.0057 120.1927 119.8013 120.0057 120.1928 119.8014 120.0056 120.091 119.9544 119.9543 120.0909 119.9543 119.9544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 11 11 3 3 8 8 4 4 7 7 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 7 7 2 2 8 8 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 11 11 29 29 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 7 7 6 6 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 9 8 11 5 10 7 12 4 10 4 10 13 15 13 15 14 16 14 16 4 12 4 12 1 17 1 17 2 18 2 18 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 18 29 18 29 17 30 17 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 12 30 12 30 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 36 0.0099 -179.9902 0.0129 -179.9813 0.0101 -179.9897 0.0127 -179.9816 -0.0222 179.9775 179.9779 -0.0223 -90.017 90.1038 89.9829 -89.8963 -90.0284 90.0924 89.9718 -89.9074 -0.0253 179.9688 179.9687 -0.0372 0.0498 -179.9587 -179.9444 0.0471 0.0145 -179.9953 -179.9798 0.0104 -179.4032 1.0504 0.4748 -179.0715 179.4035 -1.0485 -0.4745 179.0734 -179.4032 1.0501 0.4749 -179.0718 179.4034 -1.0488 -0.4747 179.0731 179.9579 -0.0365 -0.0339 179.9717 179.9942 -0.0032 0.0037 -179.9937 -0.1433 -179.9393 179.403 -0.393 -0.1433 -179.9393 179.4033 -0.3927 0.1428 179.9393 -179.4052 0.3914 0.143 179.9393 -179.4047 0.3915 0.0098 -179.9931 -179.9963 0.0009 -0.1845 -179.9786 179.6111 -0.183 -0.1843 -179.9786 179.6112 -0.1831 0.1847 179.9789 -179.6114 0.1827 0.1845 179.9788 -179.6113 0.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 12309 LenP2D= 39565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00693 0.00921 0.00999 0.01342 0.01460 0.01567 0.01723 0.01740 0.01777 0.01932 0.02066 0.02071 0.02074 0.02088 0.02091 0.02094 0.02104 0.02104 0.02105 0.02109 0.02110 0.02111 0.02113 0.02114 0.02141 0.02212 0.02265 0.02549 0.02624 0.03381 0.03988 0.04107 0.14833 0.15770 0.15982 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16002 0.16006 0.16011 0.20151 0.21186 0.21949 0.21996 0.22002 0.22003 0.22183 0.22422 0.23461 0.23893 0.24585 0.24779 0.24944 0.24981 0.24993 0.24998 0.25062 0.29159 0.30306 0.30396 0.31353 0.32101 0.34110 0.34112 0.34244 0.34450 0.34892 0.34902 0.34902 0.34902 0.34918 0.34921 0.34969 0.34969 0.35003 0.35403 0.37903 0.41632 0.41667 0.41682 0.41686 0.44720 0.45177 0.45417 0.45564 0.45668 0.45860 0.46015 0.46653 0.49524 0.49778 0.50491 0.53813 0.54345 0.56448 0.74361 1.03227 RFO step: Lambda=-4.43683584D-07. 1 2 0.00070475 0.00000037 0.00000188 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.39310 2.39307 2.57882 2.56823 2.57883 2.56821 2.75648 2.80460 2.80452 2.70045 2.83879 2.83882 2.68889 2.68875 2.68888 2.68878 2.81749 2.81749 2.66357 2.06783 2.66358 2.06784 2.66347 2.06835 2.66344 2.06835 2.58549 2.07136 2.07137 2.67457 2.06986 2.67454 2.06987 2.67482 2.06988 2.67486 2.06988 2.07051 2.07050 2.08915 2.08915 2.06817 2.02631 2.18741 2.06816 2.02625 2.18749 2.08898 2.08391 2.10960 2.08899 2.08389 2.10962 2.08119 2.12171 2.07852 2.08112 2.12179 2.07852 2.14824 2.11240 2.02239 2.14827 2.11240 2.02234 2.10105 2.06867 2.11342 2.10107 2.06866 2.11341 2.09986 2.09617 2.08701 2.09985 2.09619 2.08700 2.14300 2.01370 2.12640 2.14302 2.01370 2.12638 2.09796 2.08968 2.09554 2.09796 2.08967 2.09555 2.09921 2.08862 2.09534 2.09923 2.08863 2.09532 2.08952 2.09730 2.09634 2.08951 2.09732 2.09633 0.20460 -2.88521 0.11928 -3.06209 0.20464 -2.88553 0.11924 -3.06202 -0.37443 2.71055 2.71016 -0.48804 -0.48345 2.59381 2.71392 -0.49200 -0.48276 2.59451 2.71423 -0.49169 -0.29369 2.88817 2.88827 -0.21306 0.16766 -2.95506 -3.01419 0.14627 0.16719 -2.95472 -3.01455 0.14672 3.10199 -0.02950 0.02312 -3.10836 -3.09051 0.03256 -0.01316 3.10992 3.10197 -0.02946 0.02310 -3.10834 -3.09050 0.03248 -0.01314 3.10984 3.14000 -0.01552 -0.02005 3.10762 3.14033 -0.01506 -0.02050 3.10730 -0.01431 3.13234 3.11691 -0.01962 -0.01429 3.13240 3.11689 -0.01961 -0.00563 3.13061 -3.12880 0.00744 -0.00563 3.13060 -3.12871 0.00752 -0.03948 3.11678 3.11692 -0.01000 -0.00468 -3.13850 3.13183 -0.00199 -0.00470 -3.13853 3.13178 -0.00205 0.01465 -3.13471 -3.12157 0.01226 0.01465 -3.13470 -3.12156 0.01227 -0.00001 0.00000 -0.00028 0.00004 -0.00028 0.00005 0.00018 -0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00006 0.00001 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-0.00015 -0.00007 0.00006 0.00002 -0.00005 0.00005 0.00001 0.00005 0.00010 -0.00016 0.00003 0.00011 -0.00014 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 0.00008 -0.00005 -0.00003 0.00008 -0.00007 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00053 -0.00011 -0.00003 -0.00049 0.00039 0.00042 0.00011 -0.00045 -0.00077 -0.00078 -0.00005 -0.00006 0.00186 0.00077 0.00116 0.00008 0.00113 0.00012 0.00114 0.00014 -0.00034 0.00022 0.00012 0.00069 -0.00051 0.00012 -0.00098 -0.00035 -0.00029 -0.00006 -0.00086 -0.00062 -0.00012 -0.00108 0.00093 -0.00003 0.00050 0.00107 -0.00059 -0.00002 -0.00003 -0.00105 0.00093 -0.00009 0.00041 0.00106 -0.00060 0.00005 0.00057 0.00058 -0.00005 -0.00004 0.00045 0.00035 0.00023 0.00012 -0.00105 -0.00066 -0.00007 0.00033 -0.00105 -0.00069 0.00000 0.00036 0.00038 0.00039 -0.00019 -0.00018 0.00040 0.00042 -0.00025 -0.00023 0.00010 0.00021 0.00008 0.00020 0.00083 0.00050 0.00043 0.00011 0.00083 0.00049 0.00047 0.00013 -0.00049 -0.00016 -0.00050 -0.00017 -0.00050 -0.00016 -0.00053 -0.00018 2.39306 2.39305 2.57813 2.56832 2.57814 2.56831 2.75705 2.80450 2.80447 2.70055 2.83880 2.83884 2.68887 2.68873 2.68889 2.68872 2.81761 2.81762 2.66359 2.06785 2.66359 2.06785 2.66342 2.06834 2.66341 2.06834 2.58547 2.07137 2.07137 2.67450 2.06987 2.67450 2.06987 2.67486 2.06988 2.67487 2.06988 2.07050 2.07049 2.08918 2.08919 2.06812 2.02656 2.18724 2.06808 2.02657 2.18725 2.08888 2.08391 2.10969 2.08890 2.08391 2.10967 2.08083 2.12201 2.07852 2.08082 2.12206 2.07850 2.14830 2.11240 2.02231 2.14830 2.11241 2.02230 2.10111 2.06879 2.11325 2.10113 2.06877 2.11325 2.09979 2.09623 2.08703 2.09980 2.09623 2.08702 2.14306 2.01380 2.12624 2.14305 2.01382 2.12624 2.09789 2.08968 2.09560 2.09789 2.08967 2.09561 2.09929 2.08857 2.09531 2.09931 2.08856 2.09531 2.08951 2.09734 2.09632 2.08949 2.09736 2.09632 0.20513 -2.88532 0.11925 -3.06257 0.20504 -2.88511 0.11934 -3.06247 -0.37520 2.70977 2.71011 -0.48810 -0.48160 2.59458 2.71508 -0.49193 -0.48163 2.59463 2.71538 -0.49155 -0.29404 2.88839 2.88839 -0.21237 0.16714 -2.95495 -3.01517 0.14592 0.16690 -2.95478 -3.01541 0.14610 3.10187 -0.03057 0.02405 -3.10840 -3.09001 0.03363 -0.01375 3.10989 3.10194 -0.03052 0.02403 -3.10843 -3.09009 0.03354 -0.01375 3.10989 3.14057 -0.01494 -0.02009 3.10758 3.14079 -0.01471 -0.02027 3.10741 -0.01537 3.13168 3.11685 -0.01929 -0.01534 3.13171 3.11688 -0.01925 -0.00525 3.13100 -3.12899 0.00726 -0.00524 3.13102 -3.12897 0.00729 -0.03939 3.11699 3.11700 -0.00980 -0.00385 -3.13800 3.13227 -0.00188 -0.00387 -3.13804 3.13225 -0.00192 0.01416 -3.13487 -3.12207 0.01209 0.01415 -3.13486 -3.12209 0.01209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000035 0.002483 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.768570e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 6 8 6 9 10 8 11 12 13 15 14 16 17 18 19 25 20 26 21 27 22 28 18 29 30 23 31 24 32 23 33 24 34 35 36 1.2664 1.2664 1.3647 1.359 1.3647 1.359 1.4587 1.4841 1.4841 1.429 1.5022 1.5022 1.4229 1.4228 1.4229 1.4228 1.491 1.491 1.4095 1.0942 1.4095 1.0943 1.4094 1.0945 1.4094 1.0945 1.3682 1.0961 1.0961 1.4153 1.0953 1.4153 1.0953 1.4155 1.0953 1.4155 1.0953 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 6 3 3 6 4 4 5 3 3 8 4 4 7 5 5 13 6 6 14 1 1 7 2 2 8 9 9 19 10 10 20 9 9 21 10 10 22 11 11 18 12 12 17 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 6 9 9 5 10 10 8 11 11 7 12 12 13 15 15 14 16 16 7 17 17 8 18 18 19 25 25 20 26 26 21 27 27 22 28 28 18 29 29 17 30 30 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 119.6993 119.6995 118.4974 116.0989 125.3294 118.4969 116.0957 125.334 119.6899 119.3993 120.8709 119.6902 119.3979 120.8721 119.2433 121.5651 119.0907 119.2392 121.5697 119.0902 123.0853 121.0315 115.8742 123.087 121.0316 115.8716 120.3814 118.526 121.09 120.3824 118.5257 121.0893 120.3131 120.1015 119.577 120.3124 120.1026 119.5765 122.785 115.3763 121.8338 122.7859 115.3766 121.8326 120.2041 119.73 120.0653 120.204 119.7291 120.0663 120.2758 119.6691 120.0543 120.2769 119.6696 120.0528 119.7206 120.1662 120.1116 119.7199 120.1674 120.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 5 5 8 8 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 11 11 3 3 8 8 4 4 7 7 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 7 7 2 2 8 8 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 11 11 29 29 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 7 7 6 6 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 6 9 8 11 5 10 7 12 4 10 4 10 13 15 13 15 14 16 14 16 4 12 4 12 1 17 1 17 2 18 2 18 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 18 29 18 29 17 30 17 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 12 30 12 30 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 11.7229 -165.3103 6.8341 -175.4448 11.7252 -165.3288 6.8318 -175.4411 -21.4533 155.3032 155.2808 -27.9627 -27.6997 148.6143 155.4964 -28.1897 -27.6599 148.6543 155.5141 -28.1717 -16.8275 165.4797 165.4857 -12.2072 9.6059 -169.3127 -172.7005 8.3808 9.5795 -169.2931 -172.721 8.4064 177.7309 -1.6901 1.3248 -178.0962 -177.0733 1.8656 -0.7539 178.185 177.7299 -1.6881 1.3234 -178.0946 -177.0727 1.8611 -0.7531 178.1806 179.9087 -0.8893 -1.1486 178.0534 179.9277 -0.8628 -1.1746 178.0349 -0.8201 179.47 178.5858 -1.1241 -0.8185 179.4736 178.5844 -1.1236 -0.3225 179.3707 -179.2669 0.4262 -0.3227 179.3704 -179.2621 0.431 -2.2622 178.5785 178.5864 -0.5729 -0.268 -179.823 179.4409 -0.114 -0.2691 -179.8244 179.4378 -0.1174 0.8391 -179.6057 -178.8529 0.7023 0.8395 -179.605 -178.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 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5.017489 5.074050 8.902357 10.107464 0.000000 9.566724 6.424696 7.105101 4.878469 5.985622 4.678683 7.205785 6.208448 6.467621 3.447860 8.613233 6.850716 7.788440 2.172015 5.979322 3.923139 9.027784 8.310722 8.544725 1.095326 6.943805 3.441906 8.175936 2.180861 8.344586 2.517827 5.074620 5.017496 10.106787 8.901432 9.578595 0.000000 8.428073 8.900790 5.778766 6.376818 4.705466 5.194423 6.916897 7.120201 3.446741 4.989681 8.177347 8.451667 3.921424 5.724753 2.171325 4.692549 9.345594 9.450646 3.441758 6.120284 1.095334 5.179853 2.180874 5.873231 5.015178 6.283424 2.491889 4.529687 10.258901 10.432663 4.348927 6.910484 0.000000 8.901527 8.428122 6.377224 5.778888 5.194537 4.705484 7.120692 6.917206 4.989665 3.446741 8.452393 8.177675 5.724505 3.921403 4.692652 2.171314 9.451204 9.345980 6.119891 3.441743 5.179781 1.095333 5.872911 2.180875 6.283114 5.015161 4.529954 2.491869 10.433256 10.259235 6.909944 4.348924 5.381819 0.000000 8.272162 10.214041 6.113999 7.636456 5.419925 6.401491 7.436180 8.079980 3.936878 6.488786 8.403479 9.495617 3.441609 7.557651 3.441912 5.945807 9.765359 10.208388 2.182226 8.061130 2.181762 6.585285 1.095664 7.624341 4.355228 8.170862 4.340942 5.325288 10.512999 11.260676 2.514647 8.987569 2.513728 6.516594 0.000000 10.214294 8.271714 7.636637 6.113861 6.401582 5.419888 8.080100 7.436114 6.488908 3.936886 9.495841 8.403311 7.557583 3.441606 5.946141 3.441916 10.208385 9.765181 8.061011 2.182226 6.585541 2.181775 7.624356 1.095663 8.170679 4.355225 5.325799 4.340934 11.260669 10.512723 8.987313 2.514669 6.516975 2.513714 8.281369 0.000000 0.3128981 0.1913071 0.1288111 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= 252 252 253 253 253 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 12239 LenP2D= 39262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.85D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1027.53862622610 -1027.64207234938 -0.103446123282 -1027.77362434021 -0.131551990830 -1027.08671624413 0.686908096081 -1027.81441557742 -0.727699333284 -1027.87456865854 -0.060153081125 -1027.87705841683 -0.002489758291 -1027.87727152879 -0.000213111955 -1027.87728345803 -0.000011929244 -1027.87706594067 0.000217517360 -1027.87708670169 -0.000020761019 -1027.87708416413 0.000002537564 -1027.87708703397 -0.000002869845 -1027.87708714453 -0.000000110562 -1027.87708714679 -0.000000002254 -1027.87708714710 -0.000000000311 -1027.87708714710 0.000000000000 -1027.87708714714 -0.000000000040 -1027.87708715 18 1.024059647034e+03 -6.055549201511e+03 2.172625174572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00974231e+00 5.43744401e-06 5.53854581e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001694706 0.086515089 -0.000113192 -0.001694181 -0.086513677 0.000071024 -0.002152465 0.009012090 -0.000016610 -0.002151548 -0.009012010 0.000012175 0.000336778 -0.001872509 -0.000001918 0.000335551 0.001872230 0.000002812 -0.001465577 0.003275358 -0.000003023 -0.001465405 -0.003274959 0.000000997 -0.007782111 -0.005640597 0.000002680 -0.007782053 0.005640332 -0.000001660 -0.000808501 -0.085285548 0.000112193 -0.000809049 0.085283699 -0.000066641 -0.001482506 -0.000943288 -0.004297293 -0.001481084 0.000945302 0.004296497 -0.001471686 -0.000955895 0.004294104 -0.001474082 0.000955011 -0.004294359 -0.002553675 0.035860710 -0.000024789 -0.002553279 -0.035860369 0.000028916 0.003994344 0.002930134 -0.009294180 0.003995050 -0.002929480 0.009292904 0.003998127 0.002924017 0.009293068 0.003999127 -0.002926434 -0.009292704 0.009161467 0.005334977 0.000002573 0.009160301 -0.005333785 -0.000001095 -0.002171604 -0.001380556 -0.003842956 -0.002171482 0.001381009 0.003842881 -0.002170615 -0.001384845 0.003844373 -0.002170617 0.001384300 -0.003844223 -0.001307289 -0.000417051 -0.000003969 -0.001307540 0.000416867 0.000000324 0.001848555 0.001189857 -0.003697364 0.001848900 -0.001189397 0.003698022 0.001849660 0.001187402 0.003698380 0.001849430 -0.001187805 -0.003698111 0.003871748 0.002289954 0.000000358 0.003872015 -0.002290135 -0.000000195 0.086515089 0.017600590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.90870590461 -1027.90874634184 -0.000040437234 -1027.90874588054 0.000000461306 -1027.90874651124 -0.000000630709 -1027.90874659928 -0.000000088039 -1027.90874663619 -0.000000036902 -1027.90874663829 -0.000000002106 -1027.90874663847 -0.000000000177 -1027.90874663849 -0.000000000017 -1027.90874663855 -0.000000000060 -1027.90874664 10 1.022900089504e+03 -6.015910895136e+03 2.153531990643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780616 -18.780612 -14.039319 -14.039311 -10.014110 -10.014085 -9.983860 -9.983668 -9.977645 -9.977388 -9.951916 -9.951442 -9.936132 -9.936126 -9.923472 -9.923468 -9.923260 -9.923256 -9.921159 -9.921155 -9.919745 -9.919741 -9.918318 -9.918310 -0.973871 -0.970803 -0.931816 -0.862470 -0.803095 -0.790528 -0.781911 -0.744639 -0.706687 -0.693318 -0.688510 -0.686716 -0.656707 -0.631175 -0.616925 -0.570550 -0.561950 -0.556289 -0.552474 -0.538646 -0.509025 -0.501219 -0.486591 -0.470681 -0.466828 -0.440147 -0.436613 -0.428071 -0.423682 -0.412978 -0.407342 -0.398502 -0.396562 -0.388177 -0.386375 -0.383078 -0.374865 -0.374514 -0.372003 -0.366048 -0.350981 -0.337487 -0.326543 -0.322475 -0.314960 -0.314521 -0.310369 -0.283758 -0.277801 -0.265513 -0.252831 -0.242507 -0.237576 -0.237399 -0.225165 -0.218484 -0.216589 -0.163465 -0.120866 -0.102288 -0.056575 -0.045947 -0.045834 -0.041886 -0.028825 0.011916 0.071383 0.084379 0.086518 0.088638 0.093854 0.109104 0.118636 0.121846 0.127228 0.127496 0.131357 0.131393 0.134495 0.134893 0.146309 0.147112 0.161366 0.164671 0.183472 0.190511 0.196649 0.197503 0.201005 0.203439 0.207861 0.210440 0.225759 0.230598 0.236891 0.246307 0.249353 0.253745 0.256449 0.267210 0.270403 0.284226 0.290218 0.295045 0.297079 0.299253 0.301907 0.309157 0.310772 0.317626 0.322213 0.328646 0.334058 0.337358 0.343533 0.346532 0.349787 0.355964 0.358980 0.359811 0.364769 0.367903 0.373419 0.374302 0.382611 0.382729 0.386811 0.387672 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27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.158928 -0.158920 0.013865 0.013810 0.001304 0.001388 -0.062040 -0.062044 0.307506 0.307414 0.070635 0.070657 -0.369211 -0.369195 -0.365118 -0.365083 -0.249387 -0.249364 -0.233662 -0.233664 -0.227326 -0.227335 -0.236428 -0.236438 0.281832 0.281875 0.259545 0.259548 0.265980 0.265977 0.233921 0.233924 0.233327 0.233325 0.234155 0.234157 0.00000 1.34288839e+00 -1.44209981e-04 7.76655227e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4133 -0.0004 0.0002 3.4133 -112.7812 -138.9608 -140.9427 0.0023 -0.0040 4.9707 18.1137 -8.0659 -10.0478 0.0023 -0.0040 4.9707 -62.4273 -0.0405 0.0502 89.7526 -0.0042 0.0281 26.4193 0.0062 0.0215 -39.5138 -5670.6678 -3550.9125 -818.4266 0.0730 0.0939 0.0505 300.2957 0.1734 433.0021 -1593.9146 -1311.2951 -756.4707 262.5278 0.0256 0.0534 0 -1027.9087466 5.829E-9 8.198E-5 13.4670868,-5.9968183,-7.4702685,0.0016949,-0.0029504,3.6956089 C01 [X(C20H12N2O2)] 1.3428884 -0.0001442 0.0000777 @ -0.000014620 0.000013186 0.000033316 -0.000010368 -0.000003780 0.000000444 0.000296656 -0.000089739 0.000047205 0.000285870 0.000093983 -0.000054696 -0.000256073 0.000361116 -0.000084451 -0.000262956 -0.000349679 0.000104744 -0.000056825 -0.000011625 -0.000020085 -0.000055010 0.000025581 0.000046440 0.000095315 -0.000114705 -0.000027980 0.000115273 0.000109037 0.000009822 0.000038688 -0.000017788 -0.000055167 0.000035369 -0.000023233 -0.000032101 -0.000069853 0.000021376 0.000101176 -0.000066101 -0.000034913 -0.000093939 -0.000040434 0.000040182 0.000039310 -0.000056910 -0.000042905 -0.000036237 0.000003851 0.000003263 0.000015942 -0.000006649 0.000019311 0.000014574 0.000048467 -0.000025329 -0.000028596 0.000041112 0.000024490 0.000033004 -0.000019576 -0.000019312 -0.000034377 -0.000007612 0.000004653 0.000041669 -0.000033955 0.000038724 0.000018690 -0.000029036 -0.000026283 -0.000031288 0.000002319 0.000010323 -0.000017522 0.000005989 -0.000007385 0.000015530 0.000010870 0.000000931 -0.000005395 0.000010417 0.000002808 0.000006677 -0.000008097 -0.000007309 0.000009216 -0.000003716 0.000004036 -0.000015272 0.000001951 -0.000006061 -0.000004359 0.000003981 0.000007193 0.000005034 0.000006357 -0.000012538 -0.000004315 0.000006339 0.000013374 0.000003358 -0.000005349 -0.000003036 0.000016474 -0.000005682 0.000002053 -0.000016844 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:36O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s9;s10;s9;s10;s11;s12s17;s13;s14;s15;s16;s19s21;s20s22;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278888 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:36O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s9;s10;s9;s10;s11;s12s17;s13;s14;s15;s16;s19s21;s20s22;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29729.inp" -scrdir="/scratch/" chk=000278888-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 000278888 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000101 0.055168 0.022125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.5700524619 264 624 264 81 81 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:36O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s9;s10;s9;s10;s11;s12s17;s13;s14;s15;s16;s19s21;s20s22;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514592 0.000000 2.869455 4.823923 0.000000 4.823876 2.869430 2.796726 0.000000 4.225406 5.030939 1.364653 2.426821 0.000000 5.030905 4.225401 2.426823 1.364658 1.458667 0.000000 2.436667 3.711902 1.359046 2.411004 2.355213 2.747343 0.000000 3.711864 2.436687 2.411007 1.359039 2.747341 2.355212 1.429016 0.000000 5.113165 6.415845 2.418035 3.788357 1.484132 2.614216 3.668083 4.192327 0.000000 6.415897 5.112996 3.788414 2.417961 2.614233 1.484090 4.192365 3.668046 3.228668 0.000000 1.266374 4.249071 2.471456 3.775939 3.728042 4.236220 1.502225 2.549849 4.880395 5.655720 0.000000 4.249083 1.266357 3.775960 2.471446 4.236223 3.728043 2.549881 1.502242 5.655648 4.880328 2.983278 0.000000 4.961841 7.438054 2.841675 4.934923 2.508104 3.844944 4.200133 5.080381 1.422901 4.499519 5.088265 6.522641 0.000000 7.437799 4.961211 4.934826 2.841307 3.844946 2.508005 5.080134 4.199753 4.499618 1.422892 6.522363 5.087760 5.840429 0.000000 6.438948 6.960143 3.676001 4.338397 2.537290 3.127724 4.787851 5.015140 1.422824 3.262646 6.098549 6.406654 2.453101 4.281149 0.000000 6.960635 6.439033 4.338707 3.676142 3.127808 2.537325 5.015525 4.788121 3.262582 1.422842 6.407176 6.098825 4.280912 2.453104 3.239666 0.000000 2.402772 3.649380 3.778312 4.242489 4.889572 5.074580 2.536622 2.894471 6.156448 6.450436 1.490952 2.510792 6.509529 7.068641 7.263319 7.379769 0.000000 3.649386 2.402761 4.242538 3.778256 5.074606 4.889541 2.894495 2.536603 6.450466 6.156357 2.510779 1.490954 7.069084 6.508989 7.379370 7.263613 1.368181 0.000000 6.185595 8.742042 4.224378 6.209460 3.806103 5.046245 5.577366 6.432014 2.457642 5.479471 6.414406 7.865313 1.409502 6.763354 2.827805 5.059140 7.839181 8.419464 0.000000 8.741919 6.184915 6.209456 4.224071 5.046294 3.806030 6.431864 5.577054 5.479618 2.457649 7.865160 6.413936 6.763365 1.409505 5.059484 2.827818 8.419094 7.838672 7.527995 0.000000 7.417669 8.337433 4.821904 5.747137 3.824571 4.525461 6.028958 6.378617 2.456690 4.525070 7.237298 7.766809 2.826184 5.479689 1.409450 4.223568 8.470771 8.677686 2.448065 6.052044 0.000000 8.337920 7.417580 5.747424 4.821937 4.525543 3.824558 6.378942 6.029127 4.525073 2.456681 7.767296 7.237452 5.479491 2.826165 4.223709 1.409432 8.678007 8.470948 6.051743 2.448062 4.954576 0.000000 7.316686 9.144820 5.048422 6.554990 4.324327 5.326072 6.366446 6.992143 2.841219 5.494150 7.380276 8.417443 2.448881 6.614873 2.449834 5.037823 8.731689 9.146685 1.415320 7.222228 1.415455 5.822905 0.000000 9.145037 7.316281 6.555155 5.048289 5.326158 4.324290 6.992251 6.366383 5.494263 2.841227 8.417640 7.380122 6.614809 2.448870 5.038128 2.449849 9.146675 8.731524 7.222113 1.415306 5.823125 1.415475 6.875035 0.000000 4.117386 7.330526 2.520352 5.006991 2.691450 4.090137 3.805792 4.908162 2.170056 4.935046 4.437849 6.294001 1.094249 6.311975 3.437235 4.775676 5.913940 6.640102 2.185626 7.312015 3.920071 6.039942 3.447266 7.201000 0.000000 7.329947 4.116390 5.006729 2.519744 4.090104 2.691325 4.907639 3.805102 4.935177 2.170049 6.293363 4.436943 6.312047 1.094252 4.775935 3.437242 6.639277 5.913010 7.312107 2.185625 6.040209 3.920054 7.201165 3.447252 6.724544 0.000000 6.857656 6.476638 4.020427 3.941880 2.767180 2.841014 4.908088 4.818101 2.187352 2.744545 6.323954 6.109038 3.448322 3.479599 1.094526 3.011623 7.329085 7.240247 3.922185 4.241716 2.169665 3.875376 3.438119 4.412344 4.343587 3.913015 0.000000 6.477442 6.858003 3.942380 4.020737 2.841148 2.767282 4.818746 4.908597 2.744393 2.187376 6.109879 6.324510 3.479243 3.448326 3.011487 1.094521 7.240979 7.329697 4.241212 3.922192 3.875069 2.169640 4.411867 3.438126 3.912678 4.343599 3.167957 0.000000 2.615302 4.556351 4.647029 5.334662 5.849419 6.132864 3.511160 3.989097 7.043887 7.512575 2.196627 3.514960 7.247101 8.155703 8.202520 8.390225 1.096117 2.157644 8.534817 9.498202 9.354308 9.696264 9.510016 10.202494 6.552261 7.728607 8.333703 8.188211 0.000000 4.556358 2.615300 5.334727 4.646979 6.132907 5.849395 3.989131 3.511155 7.512619 7.043769 3.514948 2.196637 8.156170 7.246507 8.389822 8.202777 2.157639 1.096124 9.498597 8.534216 9.695930 9.354429 10.202510 9.509767 7.729461 6.551275 8.187462 8.334289 2.524491 0.000000 6.425667 9.567042 4.878900 7.105194 4.678786 5.985591 6.208943 7.206097 3.447863 6.467433 6.851450 8.613603 2.172021 7.788376 3.923128 5.978904 8.311519 9.028420 1.095326 8.544638 3.441898 6.943388 2.180864 8.175704 2.517848 8.344646 5.017489 5.074050 8.902357 10.107464 0.000000 9.566723 6.424695 7.105100 4.878468 5.985621 4.678682 7.205785 6.208448 6.467621 3.447859 8.613232 6.850715 7.788440 2.172014 5.979321 3.923140 9.027784 8.310722 8.544724 1.095325 6.943805 3.441906 8.175936 2.180861 8.344586 2.517826 5.074620 5.017495 10.106786 8.901432 9.578595 0.000000 8.428073 8.900790 5.778766 6.376817 4.705466 5.194423 6.916896 7.120200 3.446741 4.989681 8.177347 8.451668 3.921424 5.724753 2.171325 4.692548 9.345593 9.450646 3.441758 6.120284 1.095334 5.179852 2.180874 5.873230 5.015179 6.283424 2.491889 4.529687 10.258901 10.432663 4.348928 6.910483 0.000000 8.901526 8.428122 6.377223 5.778888 5.194537 4.705484 7.120692 6.917206 4.989665 3.446740 8.452393 8.177675 5.724505 3.921403 4.692652 2.171314 9.451204 9.345980 6.119890 3.441743 5.179780 1.095333 5.872910 2.180875 6.283114 5.015161 4.529953 2.491868 10.433256 10.259234 6.909944 4.348924 5.381818 0.000000 8.272162 10.214041 6.113999 7.636456 5.419925 6.401491 7.436180 8.079980 3.936878 6.488786 8.403479 9.495618 3.441609 7.557651 3.441912 5.945807 9.765359 10.208389 2.182227 8.061131 2.181762 6.585285 1.095665 7.624341 4.355229 8.170862 4.340943 5.325288 10.512999 11.260676 2.514648 8.987569 2.513729 6.516594 0.000000 10.214293 8.271714 7.636637 6.113861 6.401582 5.419888 8.080100 7.436114 6.488908 3.936886 9.495841 8.403311 7.557583 3.441607 5.946141 3.441916 10.208385 9.765181 8.061010 2.182226 6.585541 2.181774 7.624356 1.095664 8.170679 4.355226 5.325798 4.340933 11.260669 10.512723 8.987313 2.514669 6.516974 2.513714 8.281369 0.000000 C20H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1/rA:36O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s1s7;s2s8;s9;s10;s9;s10;s11;s12s17;s13;s14;s15;s16;s19s21;s20s22;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3128981 0.1913071 0.1288111 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= 14196 NPrTT= 74460 LenC2= 12239 LenP2D= 39262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.85D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1027.58414847792 -1027.58790735418 -0.003758876265 -1026.92257856129 0.665328792888 -1027.70162258273 -0.779044021433 -1027.84292170604 -0.141299123312 -1027.89881934562 -0.055897639583 -1027.90814178965 -0.009322444024 -1027.90863144045 -0.000489650805 -1027.90866513652 -0.000033696069 -1027.90868169238 -0.000016555854 -1027.90871406942 -0.000032377045 -1027.90872531012 -0.000011240695 -1027.90869526608 0.000030044033 -1027.90872934633 -0.000034080244 -1027.90873125239 -0.000001906066 -1027.90873125755 -0.000000005158 -1027.90873125811 -0.000000000563 -1027.90873125816 -0.000000000045 -1027.90873125814 0.000000000016 -1027.90873126 19 1.022900097036e+03 -6.015910334820e+03 2.153531454064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.53D+03 2.30D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 9.21D+02 8.04D+00. 108 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.32D+00 2.11D-01. 108 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 6.80D-03 9.01D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.81D-06 1.75D-04. 24 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.89D-10 1.33D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.93D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.727 -0.010 306.837 0.001 33.533 131.732 685.669 -0.041 799.355 0.002 180.944 279.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5535.700S 2018-03-21T15:13:27.000+01:00 -18.78062 -18.78062 -14.03933 -14.03932 -10.01412 -10.01409 -9.98387 -9.98368 -9.97765 -9.97740 -9.95193 -9.95146 -9.93613 -9.93613 -9.92347 -9.92347 -9.92326 -9.92326 -9.92116 -9.92115 -9.91974 -9.91974 -9.91831 -9.91831 -0.97388 -0.97081 -0.93182 -0.86248 -0.80309 -0.79051 -0.78191 -0.74464 -0.70669 -0.69332 -0.68851 -0.68672 -0.65671 -0.63118 -0.61693 -0.57055 -0.56195 -0.55629 -0.55247 -0.53865 -0.50902 -0.50122 -0.48658 -0.47067 -0.46683 -0.44015 -0.43662 -0.42807 -0.42369 -0.41298 -0.40734 -0.39851 -0.39657 -0.38818 -0.38638 -0.38308 -0.37487 -0.37452 -0.37201 -0.36606 -0.35099 -0.33749 -0.32654 -0.32248 -0.31496 -0.31452 -0.31038 -0.28376 -0.27781 -0.26552 -0.25284 -0.24251 -0.23758 -0.23740 -0.22517 -0.21849 -0.21660 -0.16347 -0.12087 -0.10229 -0.05658 -0.04595 -0.04583 -0.04189 -0.02883 0.01191 0.07136 0.08438 0.08651 0.08864 0.09384 0.10910 0.11862 0.12184 0.12722 0.12748 0.13134 0.13136 0.13448 0.13488 0.14630 0.14711 0.16136 0.16463 0.18344 0.19049 0.19661 0.19746 0.20100 0.20341 0.20784 0.21041 0.22573 0.23057 0.23681 0.24626 0.24931 0.25373 0.25641 0.26716 0.27036 0.28416 0.29022 0.29501 0.29707 0.29919 0.30188 0.30916 0.31076 0.31759 0.32221 0.32863 0.33406 0.33741 0.34354 0.34649 0.34983 0.35596 0.35897 0.35980 0.36470 0.36790 0.37340 0.37433 0.38258 0.38270 0.38682 0.38767 0.39335 0.40337 0.41218 0.41333 0.41478 0.42111 0.42589 0.42859 0.43588 0.45009 0.45253 0.46275 0.46899 0.47621 0.47683 0.48970 0.49789 0.50969 0.51619 0.52291 0.53052 0.54502 0.54814 0.57019 0.57478 0.58651 0.58807 0.59397 0.60834 0.61232 0.62099 0.63361 0.63912 0.64444 0.66146 0.67521 0.67990 0.70338 0.71121 0.71143 0.72178 0.72911 0.73161 0.76091 0.76221 0.76428 0.78668 0.82709 0.85031 0.86304 0.87086 0.88190 0.88600 0.89934 0.90302 0.93018 0.93368 0.94278 0.96111 0.96557 0.97933 0.97962 0.99741 1.02701 1.02882 1.05257 1.05736 1.07471 1.09478 1.11196 1.12321 1.13034 1.13656 1.16849 1.19007 1.20120 1.22685 1.26753 1.27426 1.33919 1.35804 1.36708 1.44388 1.47863 1.49498 1.51606 1.63724 1.71612 22.23592 22.31425 22.40936 22.48793 22.51374 22.53727 22.54346 22.54418 22.56689 22.57306 22.58906 22.62503 22.63762 22.66529 22.67239 22.68781 22.69847 22.70563 22.76497 22.76604 31.52041 31.54603 41.51192 41.54228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.158902 -0.158894 0.013984 0.013926 0.001079 0.001163 -0.062118 -0.062122 0.307470 0.307377 0.070635 0.070656 -0.369140 -0.369123 -0.365003 -0.364967 -0.249423 -0.249400 -0.233659 -0.233662 -0.227317 -0.227325 -0.236400 -0.236409 0.281828 0.281870 0.259557 0.259560 0.266002 0.265999 0.233917 0.233921 0.233321 0.233319 0.234138 0.234140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.158902 -0.158894 0.013984 0.013926 0.001079 0.001163 -0.062118 -0.062122 0.307470 0.307377 0.070635 0.070656 -0.087312 -0.087253 -0.105445 -0.105407 0.016578 0.016599 0.000258 0.000259 0.006005 0.005994 -0.002262 -0.002269 0.00000 -1.34261524e+00 1.66976422e-04 1.15496143e-04 3.57726848e+02 -1.00064477e-02 3.06837364e+02 1.18035115e-03 3.35332408e+01 1.31731958e+02 -6.0835 -0.0009 -0.0007 -0.0004 4.4527 5.8894 31.3256 49.6998 52.2328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3214 49.6675 52.2292 58.0933 78.1339 79.6689 92.3682 157.2635 165.9172 217.6542 219.8913 241.5965 249.2073 270.2078 303.2970 342.5133 401.7717 405.0503 406.4644 430.1695 439.8641 479.8034 484.0212 493.9228 561.1364 564.3240 600.2785 613.2146 613.3959 615.7483 624.9951 662.3967 663.9600 696.9377 698.9527 714.3562 751.2750 761.4241 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