Gaussian 09 GINC-KIMIK2068 CBGUSER 000267128 EM64L-G09RevD.01 2-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 274.2087999999998 0 1 AuxInfo=1/0/N:14,22,21,17,18,20,19,13,15,11,6,12,10,5,7,8,16,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s1s7;s9;s7;s10;s5;s6;s8;s2s11s12;s13;s15s17;s10;s12;s19;s20s21;s3;s11;s13;s14;s14;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24667.inp" -scrdir="/scratch/" chk=000267128.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 000267128 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 17 17 18 19 19 20 20 21 21 22 9 16 6 8 23 5 6 7 8 13 14 9 11 15 10 12 19 16 24 16 20 17 25 26 27 28 18 29 18 30 31 21 32 22 33 22 34 35 1.2101 1.214 1.4063 1.4131 1.002 1.4504 1.4008 1.4479 1.4336 1.4061 1.4771 1.5171 1.3458 1.4056 1.4994 1.4063 1.3985 1.4806 1.0939 1.4985 1.3972 1.3866 1.0882 1.1023 1.1043 1.0998 1.3861 1.0844 1.4167 1.0888 1.0892 1.4014 1.0941 1.4015 1.0942 1.3957 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 8 5 5 6 4 4 8 3 3 4 4 4 9 3 3 5 1 1 7 9 9 12 7 7 16 10 10 16 5 5 17 6 6 6 26 26 27 8 8 18 2 2 11 13 13 18 15 15 17 10 10 21 12 12 22 19 19 22 20 20 21 3 3 3 4 4 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 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 8 23 23 6 7 7 8 13 13 4 14 14 9 11 11 5 15 15 7 10 10 12 19 19 16 24 24 16 20 20 17 25 25 26 27 28 27 28 28 18 29 29 11 12 12 18 30 30 17 31 31 21 32 32 22 33 33 22 34 34 21 35 35 108.6561 125.9266 125.4071 107.2758 126.6113 126.1005 107.1953 134.0947 118.7043 109.2927 120.461 130.2389 117.6904 122.2874 120.0107 107.576 129.9381 122.4852 122.6656 120.9634 116.3645 121.2077 119.0022 119.7841 124.1887 121.7329 114.0665 120.2452 120.0775 119.6773 118.8222 119.9576 121.2101 111.6065 111.341 112.943 106.7197 107.4531 106.4186 117.0422 121.1874 121.7704 121.7738 121.9252 116.2963 121.5513 119.8229 118.625 121.3944 119.8501 118.7553 120.0146 119.4318 120.5527 119.9329 119.3658 120.7012 120.1207 119.7119 120.1671 120.0685 119.7457 120.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 8 8 3 3 3 4 4 4 4 4 11 11 4 4 9 9 3 3 5 5 1 1 7 7 9 9 19 19 9 9 12 12 7 7 24 24 10 10 20 20 10 10 16 16 5 5 25 25 8 8 29 29 13 13 30 30 10 10 32 32 12 12 33 33 19 19 34 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 4 14 4 14 5 15 5 15 8 13 8 13 3 14 3 14 9 11 9 11 3 15 3 15 17 25 17 25 26 27 28 26 27 28 1 10 1 10 16 24 16 24 18 29 18 29 12 19 12 19 16 20 16 20 21 32 21 32 2 12 2 12 2 11 2 11 22 33 22 33 18 30 18 30 17 31 17 31 15 31 15 31 22 34 22 34 21 35 21 35 20 35 20 35 0.1486 179.2574 -178.7352 0.3737 -0.5039 179.175 178.3871 -1.934 -0.5665 -179.6489 178.2093 -0.8731 0.2627 -178.731 -178.5212 2.4851 44.4149 -136.8178 -137.0318 41.7354 0.6561 -179.052 179.9047 0.1967 178.7879 -2.3593 -0.2127 178.6401 83.3795 -157.4798 -37.8156 -97.7223 21.4183 141.0825 11.0457 -169.8697 -167.7508 11.3338 -179.757 1.5755 -1.0176 -179.6851 -179.6625 0.4091 -0.0254 -179.9539 167.8391 -11.2645 -11.2623 169.6342 1.0063 -179.049 -179.8971 0.0476 179.4354 -0.2188 0.3189 -179.3354 171.3423 -9.4364 -9.8989 169.3224 -171.5242 9.2558 8.5309 -170.6891 -0.3551 179.5193 179.5899 -0.5357 0.0692 179.7517 -178.7687 0.9139 -0.1258 -179.9588 179.8022 -0.0308 0.1075 179.9423 -179.5787 0.2561 -0.3785 179.8187 179.2719 -0.5309 0.2965 -179.8236 -179.5762 0.3037 0.0702 -179.8092 179.8721 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10993 LenP2D= 35696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.50D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00890 0.01115 0.01455 0.01509 0.01560 0.01604 0.01630 0.01653 0.01716 0.01747 0.01763 0.01801 0.01925 0.01998 0.02044 0.02071 0.02081 0.02089 0.02092 0.02104 0.02111 0.02118 0.02137 0.02144 0.02180 0.02338 0.03004 0.04109 0.04420 0.07280 0.07411 0.15311 0.15787 0.15971 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16021 0.16033 0.16127 0.20680 0.21995 0.22002 0.22563 0.22640 0.23500 0.23952 0.24124 0.24540 0.24718 0.24977 0.24988 0.24993 0.25023 0.26728 0.28800 0.30776 0.31613 0.32612 0.33201 0.33337 0.33441 0.33728 0.34334 0.34349 0.34410 0.34785 0.34799 0.34919 0.34954 0.35035 0.35147 0.35492 0.36840 0.38205 0.40158 0.41336 0.41597 0.41697 0.41951 0.43178 0.43275 0.44370 0.44671 0.45135 0.45630 0.45720 0.46418 0.46871 0.47316 0.48046 0.54587 0.75288 0.99266 RFO step: Lambda=-5.76452103D-07. 1 2 3 0.00211839 0.00000172 0.00000000 0.00000103 0.00000042 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.40120 2.41779 2.63174 2.65371 1.92500 2.77352 2.68082 2.76816 2.71342 2.68170 2.83984 2.85615 2.62332 2.66437 2.83314 2.68956 2.67793 2.77429 2.06937 2.82576 2.67323 2.66249 2.06379 2.09242 2.08257 2.09025 2.66384 2.07060 2.69172 2.07008 2.07023 2.66456 2.06854 2.66573 2.06878 2.67951 2.06970 2.06998 1.92805 2.17015 2.18445 1.86279 2.26007 2.15967 1.86876 2.35223 2.06116 1.89449 2.09414 2.29288 2.09636 2.12074 2.06562 1.87048 2.25988 2.15275 2.11775 2.10158 2.06350 2.11747 2.07832 2.08733 2.17717 2.10268 2.00251 2.09039 2.09516 2.09763 2.07978 2.10425 2.09878 1.95929 1.93309 1.93754 1.87057 1.87615 1.88388 2.04553 2.12394 2.11370 2.10898 2.12255 2.05146 2.11996 2.08322 2.07995 2.10713 2.08807 2.08799 2.09738 2.06549 2.12031 2.09516 2.06254 2.12548 2.09624 2.09367 2.09327 2.09509 2.09489 2.09320 0.01277 3.09917 -3.09522 -0.00882 -0.01918 3.10899 3.08847 -0.06653 -0.01031 -3.10027 3.09288 0.00292 -0.00120 -3.07908 -3.10716 0.09815 0.73295 -2.44176 -2.45287 0.65560 0.01781 -3.11139 3.11786 -0.01134 3.09112 -0.07971 0.00549 3.11783 1.48187 -2.71111 -0.61853 -1.72947 0.36074 2.45332 0.02140 3.13431 -3.08811 0.02480 -3.10034 0.08712 0.00870 -3.08703 -3.11837 0.01677 0.00788 -3.14016 3.07671 -0.05334 -0.03648 3.11666 0.01452 -3.13100 -3.13868 -0.00101 3.13223 -0.00432 0.00198 -3.13456 3.13168 -0.03082 -0.05343 3.06725 3.13877 0.01826 0.00111 -3.11940 -0.00082 -3.14114 3.13683 -0.00349 0.00316 3.13386 -3.10928 0.02141 0.00122 -3.14050 -3.13396 0.00750 -0.00674 3.13499 -3.13745 0.00427 -0.00112 -3.14080 3.13526 -0.00441 0.00169 -3.14046 -3.14122 -0.00019 -0.00072 3.14143 3.13895 -0.00208 0.00017 0.00007 0.00003 -0.00001 0.00001 -0.00008 -0.00012 -0.00010 0.00001 -0.00002 0.00004 -0.00001 -0.00009 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00011 -0.00017 -0.00002 -0.00001 0.00002 -0.00002 0.00014 -0.00011 0.00008 -0.00014 0.00005 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0.00013 0.00001 -0.00011 0.00010 -0.00002 -0.00005 0.00000 -0.00009 -0.00005 0.00000 0.00014 0.00002 0.00016 0.00006 -0.00008 0.00001 -0.00012 2.40130 2.41782 2.63174 2.65367 1.92503 2.77344 2.68078 2.76809 2.71340 2.68170 2.83994 2.85614 2.62327 2.66438 2.83316 2.68951 2.67794 2.77424 2.06945 2.82569 2.67324 2.66249 2.06377 2.09241 2.08257 2.09024 2.66387 2.07061 2.69172 2.07009 2.07023 2.66457 2.06853 2.66571 2.06879 2.67952 2.06970 2.06998 1.92813 2.17008 2.18447 1.86287 2.26047 2.15916 1.86876 2.35224 2.06116 1.89437 2.09437 2.29276 2.09659 2.12042 2.06570 1.87042 2.25991 2.15278 2.11784 2.10163 2.06337 2.11752 2.07829 2.08732 2.17718 2.10251 2.00270 2.09043 2.09516 2.09759 2.07976 2.10429 2.09876 1.95927 1.93298 1.93741 1.87057 1.87620 1.88409 2.04551 2.12397 2.11368 2.10897 2.12261 2.05141 2.12000 2.08321 2.07993 2.10711 2.08809 2.08799 2.09740 2.06545 2.12033 2.09519 2.06252 2.12548 2.09623 2.09366 2.09329 2.09507 2.09487 2.09324 0.01468 3.10091 -3.09456 -0.00833 -0.02023 3.10797 3.08868 -0.06631 -0.00901 -3.09904 3.09326 0.00323 -0.00315 -3.08085 -3.10828 0.09721 0.73199 -2.44334 -2.45487 0.65298 0.01762 -3.11160 3.11773 -0.01149 3.09138 -0.07960 0.00567 3.11787 1.48253 -2.71053 -0.61784 -1.72902 0.36110 2.45380 0.01992 3.13362 -3.08898 0.02473 -3.09949 0.08724 0.00894 -3.08751 -3.11835 0.01682 0.00792 -3.14010 3.07732 -0.05263 -0.03665 3.11659 0.01477 -3.13082 -3.13852 -0.00093 3.13212 -0.00439 0.00196 -3.13454 3.13137 -0.03098 -0.05306 3.06777 3.13883 0.01817 0.00124 -3.11942 -0.00089 -3.14123 3.13668 -0.00366 0.00304 3.13364 -3.10926 0.02134 0.00125 -3.14035 -3.13396 0.00763 -0.00673 3.13487 -3.13735 0.00425 -0.00117 -3.14080 3.13517 -0.00446 0.00169 -3.14033 -3.14120 -0.00003 -0.00067 3.14135 3.13896 -0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000037 0.008341 0.002119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.333605e-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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 17 17 18 19 19 20 20 21 21 22 9 16 6 8 23 5 6 7 8 13 14 9 11 15 10 12 19 16 24 16 20 17 25 26 27 28 18 29 18 30 31 21 32 22 33 22 34 35 1.2707 1.2794 1.3927 1.4043 1.0187 1.4677 1.4186 1.4648 1.4359 1.4191 1.5028 1.5114 1.3882 1.4099 1.4992 1.4233 1.4171 1.4681 1.0951 1.4953 1.4146 1.4089 1.0921 1.1073 1.1021 1.1061 1.4096 1.0957 1.4244 1.0954 1.0955 1.41 1.0946 1.4106 1.0947 1.4179 1.0952 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 8 5 5 6 4 4 8 3 3 4 4 4 9 3 3 5 1 1 7 9 9 12 7 7 16 10 10 16 5 5 17 6 6 6 26 26 27 8 8 18 2 2 11 13 13 18 15 15 17 10 10 21 12 12 22 19 19 22 20 20 21 3 3 3 4 4 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 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 8 23 23 6 7 7 8 13 13 4 14 14 9 11 11 5 15 15 7 10 10 12 19 19 16 24 24 16 20 20 17 25 25 26 27 28 27 28 28 18 29 29 11 12 12 18 30 30 17 31 31 21 32 32 22 33 33 22 34 34 21 35 35 110.4693 124.3405 125.1596 106.7298 129.4927 123.74 107.0723 134.773 118.0959 108.5466 119.9856 131.3723 120.1128 121.5095 118.3514 107.1705 129.4815 123.3435 121.3379 120.4118 118.2298 121.3222 119.0792 119.5953 124.7428 120.4749 114.7353 119.7703 120.0439 120.1854 119.1629 120.5647 120.2512 112.259 110.758 111.0126 107.1758 107.4953 107.9384 117.2 121.6927 121.1062 120.8358 121.613 117.54 121.4648 119.3599 119.1724 120.7296 119.6375 119.6328 120.1708 118.3437 121.4849 120.0441 118.1747 121.7811 120.1057 119.9585 119.9357 120.04 120.0282 119.9318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 23 23 6 6 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 8 8 3 3 3 4 4 4 4 4 11 11 4 4 9 9 3 3 5 5 1 1 7 7 9 9 19 19 9 9 12 12 7 7 24 24 10 10 20 20 10 10 16 16 5 5 25 25 8 8 29 29 13 13 30 30 10 10 32 32 12 12 33 33 19 19 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 4 14 4 14 5 15 5 15 8 13 8 13 3 14 3 14 9 11 9 11 3 15 3 15 17 25 17 25 26 27 28 26 27 28 1 10 1 10 16 24 16 24 18 29 18 29 12 19 12 19 16 20 16 20 21 32 21 32 2 12 2 12 2 11 2 11 22 33 22 33 18 30 18 30 17 31 17 31 15 31 15 31 22 34 22 34 21 35 21 35 20 35 20 0.7318 177.5696 -177.343 -0.5052 -1.0992 178.1323 176.9564 -3.8121 -0.591 -177.6326 177.2088 0.1672 -0.0688 -176.4184 -178.027 5.6234 41.9949 -139.9025 -140.5392 37.5633 1.0204 -178.2695 178.6401 -0.6499 177.1082 -4.5673 0.3143 178.6388 84.9051 -155.3349 -35.4389 -99.0911 20.6689 140.5649 1.2262 179.5829 -176.9356 1.4211 -177.6364 4.9914 0.4985 -176.8737 -178.6693 0.9611 0.4517 -179.9179 176.2822 -3.056 -2.0903 178.5715 0.8318 -179.3929 -179.8333 -0.058 179.4635 -0.2475 0.1136 -179.5973 179.4321 -1.7659 -3.0613 175.7407 179.8385 1.0464 0.0635 -178.7286 -0.0471 -179.9743 179.7272 -0.2 0.1811 179.5567 -178.1487 1.2269 0.0699 -179.9375 -179.5629 0.4297 -0.386 179.6214 -179.7627 0.2447 -0.0643 -179.9543 179.6374 -0.2526 0.097 -179.9353 -179.9784 -0.0108 -0.0415 179.9908 179.8485 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 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3.694052 2.424600 6.600398 4.421262 5.478747 5.335565 2.956658 6.709581 2.547915 1.423256 2.534040 0.000000 3.011340 6.867463 3.615219 2.664905 1.419092 3.723466 3.400990 2.448435 3.511864 4.868836 4.622885 5.812791 0.000000 5.128721 4.947319 2.507942 2.662513 3.800664 1.502777 3.228815 3.713367 4.546562 5.517553 3.208465 5.485034 5.190244 0.000000 5.353281 8.446049 2.545131 3.692972 2.505033 3.673738 5.080632 1.409924 5.748116 7.224486 6.094782 7.971355 2.880162 5.020630 0.000000 4.214746 1.279440 5.831344 3.868888 5.119955 4.505574 2.530867 6.165146 2.945212 2.524899 1.468091 1.495330 5.740001 4.444129 7.497069 0.000000 4.246689 8.228996 4.166888 3.874959 2.438748 4.674601 4.781385 2.782127 4.890722 6.230288 5.975514 7.208201 1.408929 6.176898 2.463336 7.128617 0.000000 5.267675 8.931215 3.761582 4.277360 2.844048 4.661071 5.473700 2.406647 5.848261 7.276964 6.601521 8.169454 2.471651 6.112905 1.409646 7.899281 1.424397 0.000000 2.835465 4.877247 7.306222 5.091636 5.673848 6.283891 3.877004 7.038435 2.514167 1.417102 4.298525 2.454793 5.536949 6.811478 8.082162 3.822761 6.786780 7.952424 0.000000 4.863343 2.880333 8.003969 5.835757 6.871783 6.719239 4.371111 8.120852 3.840501 2.458212 3.833793 1.414610 7.117711 6.753811 9.370374 2.522753 8.493332 9.517281 2.831376 0.000000 4.244627 5.114265 8.589974 6.353469 7.023401 7.489084 5.034164 8.389542 3.813749 2.450471 5.166871 2.828719 6.889918 7.863822 9.459969 4.324037 8.134621 9.327231 1.410026 2.450118 0.000000 5.083341 4.289847 8.896586 6.666864 7.540744 7.676711 5.233587 8.866354 4.332496 2.833466 4.981010 2.447286 7.582578 7.839619 10.037983 3.817208 8.901575 10.034790 2.450394 1.410644 1.417936 0.000000 5.833693 7.305587 1.018665 3.259710 3.269348 2.139561 4.613905 2.158056 5.762508 7.111148 5.173864 7.470245 4.540773 2.757106 2.899324 6.615955 4.917843 4.265529 8.255164 8.858028 9.523947 9.792120 0.000000 4.573952 2.584807 4.121621 2.727926 4.041426 2.863605 2.160605 4.706726 3.499923 3.973324 1.095065 3.497093 5.028688 2.740057 6.050926 2.167910 6.282033 6.719089 5.390048 4.682605 6.219206 5.926019 4.786445 0.000000 2.441863 6.531834 4.472562 3.010878 2.186940 4.298240 3.261112 3.449118 2.980723 4.163945 4.466059 5.199069 1.092109 5.667642 3.971900 5.358807 2.174432 3.458530 4.678470 6.413235 5.994954 6.751332 5.449049 5.059681 0.000000 5.895066 4.803318 3.023363 3.272139 4.377259 2.178296 3.734537 4.237569 5.176379 6.031343 3.376886 5.788632 5.738490 1.107263 5.483356 4.543554 6.695955 6.595610 7.397205 6.995187 8.369468 8.195261 3.146452 2.577714 6.213967 0.000000 4.809400 4.234101 3.388397 2.856046 4.203126 2.155643 2.926955 4.424922 4.094164 4.853172 2.727454 4.718257 5.499004 1.102051 5.794277 3.736089 6.634755 6.763221 6.130006 5.912146 7.084890 6.992322 3.764875 2.472356 5.787994 1.777989 0.000000 5.795004 5.925002 2.688477 3.456344 4.389829 2.161921 4.170840 4.018440 5.367040 6.381244 4.264183 6.419997 5.797540 1.106114 5.184092 5.446133 6.646129 6.395848 7.605329 7.664832 8.676654 8.703601 2.579514 3.833019 6.377058 1.784913 1.785746 0.000000 6.361389 9.210486 2.882492 4.523564 3.499192 4.205835 5.963711 2.193563 6.727760 8.207904 6.889637 8.898664 3.975867 5.373133 1.095714 8.328761 3.462062 2.187148 9.102591 10.307947 10.479546 11.024989 2.845569 6.725594 5.067609 5.769719 6.258162 5.351462 0.000000 4.677563 8.889148 5.261162 4.807385 3.430725 5.716998 5.536126 3.877450 5.423919 6.640381 6.732217 7.692968 2.167602 7.216196 3.446207 7.767471 1.095437 2.179455 7.011682 8.894717 8.308914 9.167543 6.008765 7.119591 2.496319 7.730172 7.615930 7.713769 4.356389 0.000000 6.239257 10.005126 4.692442 5.370937 3.939344 5.695083 6.563729 3.406738 6.888507 8.299801 7.687551 9.224311 3.455101 7.117046 2.171315 8.978377 2.184531 1.095520 8.905466 10.556551 10.274867 11.030627 5.056500 7.785221 4.350695 7.573778 7.809057 7.330441 2.517516 2.500031 0.000000 2.483405 5.825257 7.290518 5.177359 5.513127 6.422784 4.189019 6.865146 2.687916 2.163159 4.902328 3.436880 5.194503 7.115422 7.780194 4.686435 6.325045 7.524744 1.094622 3.925748 2.190564 3.452259 8.246516 5.987742 4.309018 7.801697 6.524458 7.834233 8.812160 6.453430 8.414935 0.000000 5.815417 2.537404 8.486012 6.415755 7.547645 7.157150 4.972790 8.725636 4.705208 3.437769 4.157867 2.159170 7.897604 7.013435 10.014555 2.703277 9.281487 10.246270 3.925771 1.094749 3.454183 2.194330 9.285042 4.812815 7.253569 7.109339 6.154643 7.933162 10.909883 9.729115 11.298959 5.019917 0.000000 4.901968 6.188499 9.477251 7.262833 7.819011 8.432068 6.006997 9.194669 4.687871 3.442504 6.233195 3.923952 7.556859 8.856953 10.192352 5.419273 8.719114 9.959535 2.174878 3.441301 1.095237 2.181752 10.418672 7.295544 6.612360 9.407718 8.081843 9.632595 11.226379 8.786711 10.856515 2.528700 4.362352 0.000000 6.155160 4.956742 9.965858 7.744510 8.630178 8.726091 6.301756 9.955612 5.427836 3.928847 5.959402 3.440158 8.651860 8.819417 11.128437 4.697115 9.957700 11.110778 3.441411 2.176306 2.181833 1.095386 10.850314 6.849884 7.796882 9.132504 7.938475 9.676229 12.116295 10.186827 12.098482 4.359267 2.535445 2.511053 0.000000 0.5805086 0.1755362 0.1426134 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= 238 238 238 238 239 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10928 LenP2D= 35366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.32D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -935.449888270965 -935.564046364227 -0.114158093263 -935.671163774772 -0.107117410545 -935.022929495783 0.648234278989 -935.747342490981 -0.724412995198 -935.797320108280 -0.049977617299 -935.802566370253 -0.005246261973 -935.803747349956 -0.001180979703 -935.803914337090 -0.000166987134 -935.803924770815 -0.000010433725 -935.804001706572 -0.000076935757 -935.804012475244 -0.000010768672 -935.804009766293 0.000002708951 -935.804012915580 -0.000003149287 -935.804013014864 -0.000000099285 -935.804013020318 -0.000000005453 -935.804013020437 -0.000000000119 -935.804013020520 -0.000000000084 -935.804013020541 -0.000000000021 -935.804013021 19 9.322454603781e+02 -5.433415885996e+03 1.938491698823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. -8.00170694e-01 3.11538778e-01 -7.23305540e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 1 -0.039950942 -0.037084292 -0.060731901 0.042678562 0.057683421 0.047272257 0.021184254 -0.021334335 0.001075078 -0.005954548 -0.001875682 -0.002266713 -0.007106179 0.006986693 -0.002819061 -0.013049167 -0.001187684 0.000442371 -0.014413780 -0.017585713 -0.017871344 0.000895301 0.007091184 0.000545200 0.040405863 0.035761616 0.058813929 -0.008688399 0.001537518 -0.000980500 0.021469463 0.018607238 0.018942535 -0.004477380 0.006956066 0.004761339 0.011749110 0.002505329 0.001695923 0.008799896 0.012788529 -0.000627638 0.000958238 0.015576753 -0.000098458 -0.041173269 -0.051761965 -0.043571730 -0.007512325 -0.011274824 0.000245653 -0.003423775 -0.015707299 -0.000240322 -0.000685427 -0.009597280 -0.008360001 0.010658057 0.004076292 0.005637706 -0.000934235 -0.010385793 -0.008387062 0.011061778 0.003542204 0.006178523 -0.009883305 0.010731198 -0.001110836 -0.001545241 0.001000122 0.000305701 0.001779161 -0.003209568 0.000247086 -0.000154438 0.002774439 0.002942820 -0.000487831 -0.001315438 0.000962638 -0.004110812 0.001018533 -0.001974291 -0.007408206 0.002358339 -0.000168209 0.000628849 -0.004595278 -0.000072131 -0.003932339 -0.002314686 -0.000214633 -0.001391017 0.000571262 -0.000161492 -0.001146045 0.001191074 0.000463140 0.001769294 -0.002655553 -0.001424690 0.003390835 -0.000872421 0.000549115 0.060731901 0.017537658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.820453956489 -935.820468053226 -0.000014096737 -935.820461774022 0.000006279204 -935.820468850107 -0.000007076085 -935.820469064939 -0.000000214832 -935.820469095143 -0.000000030204 -935.820469101075 -0.000000005932 -935.820469101244 -0.000000000169 -935.820469101260 -0.000000000016 -935.820469101317 -0.000000000056 -935.820469101 10 9.311806420507e+02 -5.391411616125e+03 1.918147876590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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 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 -18.764588 -18.754076 -14.058260 -10.000864 -9.988462 -9.964180 -9.946959 -9.945627 -9.933086 -9.931556 -9.926652 -9.925793 -9.922597 -9.922186 -9.921348 -9.919495 -9.918460 -9.913131 -9.911202 -9.905087 -9.900769 -9.898804 -0.958684 -0.942701 -0.915013 -0.801889 -0.771185 -0.766938 -0.727213 -0.701522 -0.698378 -0.693288 -0.667263 -0.639341 -0.624593 -0.590972 -0.577132 -0.559029 -0.537407 -0.534410 -0.513889 -0.488989 -0.476062 -0.466164 -0.441547 -0.432955 -0.425250 -0.417056 -0.411268 -0.400952 -0.393811 -0.392342 -0.387924 -0.383435 -0.379724 -0.369886 -0.366124 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85911 0.97709 0.87465 1.28733 1.06376 1.00800 0.37338 0.30800 0.29525 1.13256 0.85912 0.97760 0.87057 1.28551 1.06306 1.00375 0.40336 0.31316 0.31022 1.15913 0.83111 0.82681 0.74052 0.98843 0.98920 1.14416 0.15077 0.16656 0.45972 1.17422 0.81386 0.73615 0.49003 0.89636 0.88643 0.85674 -0.16415 -0.09149 0.25126 1.17431 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0.90368 0.93604 0.76896 -0.03201 0.15979 0.26001 1.17441 0.81416 0.75411 0.53483 0.92971 0.90935 0.76247 0.08536 0.00117 0.25047 1.17439 0.81397 0.75527 0.56420 0.92726 0.85975 0.82020 0.07113 0.18619 0.20730 1.17439 0.81397 0.75533 0.55933 0.91921 0.86608 0.82365 0.08738 0.17196 0.19706 1.17442 0.81411 0.75650 0.53824 0.92097 0.86176 0.81794 0.02336 0.15946 0.16612 1.17443 0.81411 0.75732 0.54140 0.94453 0.84512 0.80793 0.15421 0.06477 0.12302 0.49285 0.19826 0.51208 0.21857 0.51447 0.23348 0.50589 0.24596 0.50597 0.22113 0.50828 0.26282 0.51478 0.25475 0.51594 0.26045 0.51590 0.25989 0.51011 0.20304 0.50961 0.20401 0.51508 0.24644 0.51500 0.24660 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 O O N 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 H -0.179118 -0.218929 -0.456405 0.150581 0.154305 0.182673 0.311030 0.209345 -0.189163 0.248688 -0.543606 0.252137 -0.337574 -0.797304 -0.371746 -0.029289 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-0.000003299 0.000009162 -0.000000209 0.000000339 0.000004733 -0.000001162 -0.000005036 0.000002927 -0.000000259 -0.000006223 -0.000002076 0.000006390 274.2087999999998 AuxInfo=1/0/N:14,22,21,17,18,20,19,13,15,11,6,12,10,5,7,8,16,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s1s7;s9;s7;s10;s5;s6;s8;s2s11s12;s13;s15s17;s10;s12;s19;s20s21;s3;s11;s13;s14;s14;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000267128 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:14,22,21,17,18,20,19,13,15,11,6,12,10,5,7,8,16,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s1s7;s9;s7;s10;s5;s6;s8;s2s11s12;s13;s15s17;s10;s12;s19;s20s21;s3;s11;s13;s14;s14;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9609.inp" -scrdir="/scratch/" chk=000267128-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 000267128 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (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| 0.000141 0.000051 0.047141 0.013637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.724570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.2626015455 246 580 246 75 75 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 35 35 35 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 0 274.2087999999998 AuxInfo=1/0/N:14,22,21,17,18,20,19,13,15,11,6,12,10,5,7,8,16,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s1s7;s9;s7;s10;s5;s6;s8;s2s11s12;s13;s15s17;s10;s12;s19;s20s21;s3;s11;s13;s14;s14;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493747 0.000000 4.873467 6.620981 0.000000 2.912968 4.879604 2.282284 0.000000 3.100264 6.175582 2.285674 1.467684 0.000000 4.174244 5.286294 1.392657 1.418629 2.316313 0.000000 2.428283 3.675827 3.687623 1.464848 2.652264 2.542974 0.000000 4.400908 7.103098 1.404283 2.335218 1.435882 2.297679 3.770767 0.000000 1.270662 4.224338 4.801853 2.579080 3.279460 3.814332 1.511407 4.596665 0.000000 2.406443 3.695651 6.176716 3.928464 4.736113 5.058407 2.583736 6.060425 1.499234 0.000000 3.651803 2.391203 4.375936 2.489671 3.806891 3.073973 1.388201 4.744386 2.490818 2.881666 0.000000 3.694052 2.424600 6.600398 4.421262 5.478747 5.335565 2.956658 6.709581 2.547914 1.423256 2.534040 0.000000 3.011341 6.867463 3.615219 2.664905 1.419092 3.723467 3.400991 2.448436 3.511865 4.868837 4.622885 5.812791 0.000000 5.128720 4.947319 2.507942 2.662514 3.800664 1.502776 3.228815 3.713366 4.546562 5.517553 3.208465 5.485034 5.190244 0.000000 5.353282 8.446050 2.545131 3.692973 2.505033 3.673739 5.080633 1.409925 5.748117 7.224487 6.094783 7.971355 2.880162 5.020630 0.000000 4.214747 1.279440 5.831344 3.868887 5.119954 4.505574 2.530866 6.165145 2.945212 2.524899 1.468091 1.495330 5.740001 4.444129 7.497069 0.000000 4.246689 8.228996 4.166887 3.874958 2.438748 4.674601 4.781385 2.782127 4.890722 6.230289 5.975514 7.208201 1.408928 6.176897 2.463336 7.128617 0.000000 5.267675 8.931215 3.761582 4.277361 2.844049 4.661072 5.473700 2.406647 5.848262 7.276964 6.601521 8.169454 2.471651 6.112905 1.409645 7.899281 1.424397 0.000000 2.835465 4.877246 7.306222 5.091635 5.673847 6.283891 3.877004 7.038435 2.514167 1.417101 4.298524 2.454793 5.536949 6.811477 8.082162 3.822761 6.786780 7.952424 0.000000 4.863343 2.880333 8.003969 5.835756 6.871783 6.719239 4.371110 8.120852 3.840501 2.458211 3.833793 1.414610 7.117711 6.753811 9.370374 2.522753 8.493332 9.517281 2.831376 0.000000 4.244627 5.114265 8.589974 6.353468 7.023401 7.489084 5.034164 8.389543 3.813749 2.450471 5.166871 2.828719 6.889918 7.863822 9.459969 4.324038 8.134621 9.327232 1.410026 2.450119 0.000000 5.083341 4.289847 8.896586 6.666864 7.540744 7.676711 5.233586 8.866354 4.332496 2.833466 4.981010 2.447286 7.582578 7.839619 10.037984 3.817209 8.901575 10.034791 2.450394 1.410645 1.417936 0.000000 5.833693 7.305588 1.018666 3.259711 3.269349 2.139561 4.613906 2.158056 5.762509 7.111148 5.173865 7.470246 4.540773 2.757106 2.899324 6.615955 4.917843 4.265530 8.255165 8.858028 9.523947 9.792120 0.000000 4.573952 2.584807 4.121622 2.727926 4.041426 2.863605 2.160605 4.706726 3.499922 3.973324 1.095065 3.497093 5.028689 2.740057 6.050926 2.167910 6.282033 6.719089 5.390048 4.682605 6.219206 5.926019 4.786446 0.000000 2.441863 6.531834 4.472562 3.010877 2.186940 4.298241 3.261113 3.449118 2.980723 4.163946 4.466060 5.199069 1.092109 5.667642 3.971901 5.358807 2.174432 3.458531 4.678470 6.413235 5.994954 6.751332 5.449049 5.059682 0.000000 5.895065 4.803318 3.023363 3.272139 4.377259 2.178296 3.734537 4.237569 5.176379 6.031342 3.376886 5.788632 5.738490 1.107263 5.483356 4.543554 6.695954 6.595610 7.397204 6.995187 8.369468 8.195261 3.146452 2.577714 6.213967 0.000000 4.809399 4.234101 3.388397 2.856045 4.203126 2.155642 2.926954 4.424922 4.094163 4.853172 2.727453 4.718256 5.499003 1.102051 5.794278 3.736089 6.634754 6.763221 6.130006 5.912146 7.084890 6.992322 3.764875 2.472356 5.787994 1.777989 0.000000 5.795004 5.925002 2.688477 3.456344 4.389829 2.161920 4.170840 4.018440 5.367040 6.381244 4.264184 6.419997 5.797540 1.106114 5.184092 5.446133 6.646129 6.395848 7.605329 7.664832 8.676654 8.703601 2.579514 3.833019 6.377058 1.784913 1.785746 0.000000 6.361389 9.210486 2.882492 4.523565 3.499193 4.205836 5.963711 2.193563 6.727761 8.207904 6.889638 8.898665 3.975867 5.373133 1.095714 8.328761 3.462062 2.187149 9.102591 10.307947 10.479546 11.024989 2.845569 6.725594 5.067610 5.769719 6.258162 5.351462 0.000000 4.677562 8.889148 5.261162 4.807385 3.430724 5.716999 5.536126 3.877450 5.423919 6.640382 6.732216 7.692968 2.167601 7.216196 3.446207 7.767471 1.095437 2.179456 7.011682 8.894717 8.308914 9.167543 6.008765 7.119590 2.496319 7.730172 7.615929 7.713769 4.356390 0.000000 6.239257 10.005126 4.692441 5.370937 3.939343 5.695083 6.563728 3.406737 6.888507 8.299801 7.687550 9.224311 3.455100 7.117045 2.171314 8.978377 2.184531 1.095520 8.905466 10.556551 10.274866 11.030627 5.056499 7.785221 4.350695 7.573778 7.809056 7.330440 2.517516 2.500031 0.000000 2.483406 5.825257 7.290518 5.177358 5.513127 6.422784 4.189019 6.865146 2.687917 2.163160 4.902328 3.436881 5.194503 7.115423 7.780194 4.686436 6.325045 7.524744 1.094623 3.925748 2.190565 3.452259 8.246517 5.987743 4.309018 7.801697 6.524458 7.834234 8.812161 6.453429 8.414935 0.000000 5.815417 2.537404 8.486012 6.415754 7.547645 7.157150 4.972790 8.725637 4.705208 3.437768 4.157867 2.159170 7.897604 7.013435 10.014555 2.703277 9.281487 10.246270 3.925771 1.094748 3.454183 2.194330 9.285042 4.812815 7.253569 7.109339 6.154643 7.933162 10.909884 9.729114 11.298958 5.019917 0.000000 4.901968 6.188499 9.477251 7.262832 7.819010 8.432068 6.006996 9.194669 4.687871 3.442503 6.233194 3.923952 7.556858 8.856953 10.192352 5.419273 8.719113 9.959535 2.174878 3.441301 1.095237 2.181752 10.418672 7.295544 6.612360 9.407717 8.081843 9.632595 11.226379 8.786711 10.856514 2.528700 4.362352 0.000000 6.155161 4.956742 9.965859 7.744510 8.630178 8.726091 6.301756 9.955612 5.427836 3.928847 5.959402 3.440158 8.651860 8.819417 11.128437 4.697115 9.957700 11.110778 3.441412 2.176306 2.181833 1.095386 10.850315 6.849884 7.796883 9.132504 7.938475 9.676230 12.116295 10.186827 12.098482 4.359268 2.535445 2.511054 0.000000 C19H13NO2 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 0 274.2087999999998 AuxInfo=1/0/N:14,22,21,17,18,20,19,13,15,11,6,12,10,5,7,8,16,4,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s1s7;s9;s7;s10;s5;s6;s8;s2s11s12;s13;s15s17;s10;s12;s19;s20s21;s3;s11;s13;s14;s14;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5805086 0.1755362 0.1426134 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= 12561 NPrTT= 65481 LenC2= 10928 LenP2D= 35366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.32D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -935.478312525624 -935.578046148972 -0.099733623348 -935.639947947850 -0.061901798878 -933.877926618486 1.762021329364 -935.278480263606 -1.400553645120 -935.670371097411 -0.391890833806 -935.732048078605 -0.061676981194 -935.801981920902 -0.069933842297 -935.818012060139 -0.016030139236 -935.820220632224 -0.002208572085 -935.820360692447 -0.000140060224 -935.820382334715 -0.000021642268 -935.820388543926 -0.000006209211 -935.820433039628 -0.000044495702 -935.820440006874 -0.000006967246 -935.820434685689 0.000005321185 -935.820440127479 -0.000005441791 -935.820440457859 -0.000000330379 -935.820440461416 -0.000000003558 -935.820440461672 -0.000000000256 -935.820440461717 -0.000000000044 -935.820440461739 -0.000000000022 -935.820440462 22 9.311808740162e+02 -5.391412112554e+03 1.918148196531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 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= 770000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.24D+03 3.69D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.99D+02 3.57D+00. 105 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.72D+00 7.89D-02. 105 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.28D-03 2.78D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.85D-07 2.40D-05. 22 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.39D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 5.57D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 533 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.385 -19.412 244.575 13.420 -4.897 109.927 852.613 -139.650 612.553 105.239 -67.288 219.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4599.900S Fri Mar 2 23:05:21 2018 -18.76458 -18.75407 -14.05826 -10.00086 -9.98846 -9.96417 -9.94695 -9.94563 -9.93308 -9.93155 -9.92665 -9.92579 -9.92260 -9.92218 -9.92135 -9.91949 -9.91846 -9.91312 -9.91120 -9.90508 -9.90077 -9.89880 -0.95868 -0.94270 -0.91501 -0.80189 -0.77118 -0.76694 -0.72721 -0.70152 -0.69838 -0.69329 -0.66726 -0.63934 -0.62459 -0.59097 -0.57713 -0.55903 -0.53740 -0.53441 -0.51389 -0.48899 -0.47606 -0.46616 -0.44154 -0.43295 -0.42525 -0.41706 -0.41126 -0.40095 -0.39381 -0.39234 -0.38792 -0.38343 -0.37972 -0.36988 -0.36612 -0.36124 -0.35738 -0.35389 -0.34803 -0.32822 -0.32656 -0.31729 -0.31334 -0.30262 -0.29768 -0.27391 -0.24655 -0.24227 -0.23842 -0.21683 -0.20651 -0.20526 -0.18685 -0.14303 -0.07728 -0.06073 -0.04591 -0.01525 -0.00755 0.01293 0.03934 0.04837 0.07538 0.09695 0.10370 0.11137 0.11930 0.12184 0.12472 0.12662 0.12894 0.13175 0.13590 0.13962 0.14825 0.15410 0.15831 0.17562 0.18031 0.18596 0.19190 0.19585 0.20349 0.20997 0.21635 0.21998 0.22529 0.23244 0.24325 0.25062 0.25964 0.26227 0.26810 0.26932 0.27734 0.28017 0.28525 0.28627 0.29668 0.30906 0.31261 0.31756 0.31870 0.32256 0.32492 0.33745 0.34407 0.34738 0.35791 0.35815 0.36059 0.36389 0.36724 0.37373 0.37497 0.37672 0.38109 0.38697 0.39001 0.40018 0.40379 0.41092 0.41349 0.42078 0.42620 0.43119 0.44643 0.45102 0.45566 0.46178 0.47707 0.49117 0.49586 0.49925 0.50274 0.52012 0.52945 0.53295 0.53998 0.55206 0.56558 0.57442 0.58997 0.59121 0.59419 0.61198 0.61393 0.62214 0.63130 0.63438 0.65328 0.66901 0.69414 0.70553 0.71397 0.75663 0.76704 0.77731 0.79638 0.81083 0.81541 0.82179 0.84076 0.84634 0.86220 0.87586 0.90326 0.91283 0.92489 0.93045 0.95382 0.95762 0.96526 0.98489 0.99443 1.00995 1.01477 1.02783 1.03042 1.05805 1.07219 1.09519 1.11228 1.12170 1.13628 1.14148 1.16003 1.17734 1.18849 1.20312 1.22178 1.23106 1.24472 1.27857 1.30716 1.32814 1.39993 1.44950 1.46496 1.47644 1.66592 1.73848 22.25800 22.40332 22.46723 22.50626 22.56338 22.56513 22.57405 22.57904 22.59497 22.62903 22.64483 22.66666 22.67944 22.68375 22.70211 22.74087 22.76499 22.77717 22.79649 31.49399 41.54031 41.57036 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 O O N 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 H -0.179123 -0.218922 -0.456427 0.150532 0.154493 0.182746 0.311123 0.209178 -0.189204 0.248581 -0.543643 0.252186 -0.337687 -0.797362 -0.371620 -0.029313 -0.270477 -0.216059 -0.379482 -0.368413 -0.232930 -0.226799 0.308886 0.269334 0.252078 0.248152 0.272900 0.228910 0.230448 0.223606 0.224209 0.286816 0.286398 0.238506 0.238379 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 O O N C C C C C C C C C C C C C C C C C C C -0.179123 -0.218922 -0.147541 0.150532 0.154493 0.182746 0.311123 0.209178 -0.189204 0.248581 -0.274309 0.252186 -0.085609 -0.047400 -0.141172 -0.029313 -0.046871 0.008150 -0.092666 -0.082016 0.005576 0.011580 0.00000 9.16008947e-01 3.89581245e-01 4.96922034e-01 3.99385499e+02 -1.94115135e+01 2.44575444e+02 1.34203372e+01 -4.89688183e+00 1.09927298e+02 -7.3394 -3.8536 -0.0008 -0.0007 -0.0004 3.4543 30.2307 39.5162 63.7806 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 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 30.2077 39.4788 63.7731 108.1243 120.8727 125.5436 161.2277 173.3788 191.0882 194.6693 238.2239 266.4646 291.2125 302.6591 334.0322 364.1268 400.1657 429.4017 435.5187 454.4665 471.8286 482.7609 488.1520 528.7005 563.1950 572.1575 574.6491 629.2458 642.1751 656.7445 669.7959 678.9869 702.5005 727.5924 749.4231 760.9023 782.0433 795.7734 820.4367 832.5538 850.0081 858.5506 911.3981 924.7854 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