Gaussian 09 GINC-KIMIK2020 CBGUSER 000191061 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,17,6,16,15,10,14,13,5,12,7,11,9,8,19,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37OO1NNCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3s4;s4;;s6;s9;s8s9;s8;s11s13;s9;s11;s15;s16s17;s1s2s10;s5;s5;s6;s6;s7;s7;s3;s4;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27298.inp" -scrdir="/scratch/" chk=000191061.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 37 19 5 7 26 7 8 27 6 20 21 10 22 23 24 25 12 13 11 12 15 19 28 29 14 16 30 14 31 32 17 33 18 34 18 35 36 1.3798 0.994 1.2068 1.4931 1.5001 1.0275 1.4824 1.427 1.0281 1.5368 1.112 1.1139 1.531 1.1114 1.1106 1.1171 1.1192 1.3869 1.4364 1.4206 1.4244 1.4337 1.4992 1.1132 1.1134 1.4304 1.4298 1.0868 1.3697 1.0883 1.0906 1.3717 1.0882 1.3725 1.089 1.4262 1.0893 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 19 5 5 7 7 7 8 3 3 3 6 6 20 5 5 5 10 10 22 3 3 3 4 4 24 4 4 12 11 11 12 6 6 6 19 19 28 9 9 14 8 8 9 8 8 14 11 11 13 9 9 17 11 11 18 15 15 18 16 16 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 37 7 26 26 8 27 27 6 20 21 20 21 21 10 22 23 22 23 23 4 24 25 24 25 25 12 13 13 12 15 15 19 28 29 28 29 29 14 16 16 9 30 30 14 31 31 13 32 32 17 33 33 18 34 34 18 35 35 17 36 36 2 10 10 112.8689 112.4614 110.4698 110.3873 118.7254 111.2768 113.4458 108.7273 113.0877 107.9188 110.2468 109.9303 106.8702 110.8697 109.6538 110.7073 110.2097 109.9702 105.2893 109.8128 113.6349 108.5376 109.845 107.1613 107.6164 119.5513 120.2246 120.0172 119.6531 118.8975 121.4484 110.9008 111.0189 110.9678 108.4092 110.1399 105.2306 118.88 119.3883 121.7317 120.3143 121.168 118.5157 120.0524 119.1699 120.7657 121.0779 118.4884 120.4336 120.4137 118.587 120.9992 120.4863 118.6683 120.8455 120.6109 120.8049 118.5843 120.2034 121.0248 118.7718 119.6136 109.3603 131.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 7 7 7 26 26 26 5 5 5 26 26 26 8 8 8 27 27 27 7 7 27 27 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 13 13 4 4 12 12 12 12 15 15 11 11 15 15 11 11 12 12 6 6 28 28 29 29 9 9 16 16 9 9 14 14 8 8 31 31 9 9 33 33 11 11 34 34 15 15 35 35 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 2 10 6 20 21 6 20 21 4 24 25 4 24 25 3 24 25 3 24 25 12 13 12 13 10 22 23 10 22 23 10 22 23 19 28 29 19 28 29 19 28 29 9 30 9 30 14 31 14 31 14 16 14 16 8 30 8 30 17 33 17 33 1 2 1 2 1 2 13 32 13 32 18 34 18 34 11 32 11 32 18 35 18 35 17 36 17 36 16 36 16 36 0.0149 179.1271 179.2431 56.441 -61.5541 55.4157 -67.3865 174.6185 171.4424 -65.0851 54.5961 -64.6843 58.7881 178.4694 77.6879 -47.9782 -164.6062 -56.7658 177.5681 60.9401 -150.9728 34.2518 -17.4434 167.7812 173.481 51.5601 -64.1837 -62.0211 176.058 60.3143 55.5448 -66.3761 177.8801 172.4081 51.8192 -64.8371 -65.9967 173.4144 56.7581 49.6447 -70.9442 172.3995 -173.9832 5.4865 0.8033 -179.7271 174.2997 -4.4496 -0.4514 -179.2006 0.4996 -179.5988 -179.8714 0.0302 -0.8324 179.6841 179.5483 0.0648 -0.0206 179.9361 179.6015 -0.4418 150.0783 -30.9448 -87.798 91.1789 26.8454 -154.1777 -0.1549 179.7036 179.9459 -0.1956 -0.0165 -179.9791 179.8822 -0.0804 0.1245 -179.7312 178.8535 -1.0022 -0.0031 179.9823 -179.9588 0.0266 -0.0073 -179.9865 179.9544 -0.0247 0.0174 179.997 -179.9683 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9150 LenP2D= 29110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00239 0.00288 0.00348 0.00456 0.00485 0.00566 0.01081 0.01609 0.01711 0.01725 0.01742 0.01891 0.01920 0.01939 0.01961 0.01989 0.02042 0.02062 0.02069 0.02094 0.02099 0.02168 0.02234 0.02279 0.03560 0.03699 0.04200 0.04613 0.04744 0.04863 0.05280 0.05426 0.06355 0.08198 0.08927 0.09571 0.09936 0.11695 0.12101 0.12580 0.13214 0.13478 0.14792 0.15473 0.15997 0.16000 0.16000 0.16003 0.16006 0.16044 0.16100 0.20864 0.21750 0.21972 0.22001 0.22102 0.22266 0.22359 0.22684 0.23206 0.23465 0.24288 0.24751 0.24900 0.25528 0.28606 0.29142 0.30121 0.31146 0.31733 0.32170 0.32234 0.32289 0.32319 0.32436 0.32507 0.32592 0.32757 0.33877 0.34756 0.34899 0.34937 0.34990 0.35064 0.35121 0.35534 0.35717 0.37721 0.38684 0.39222 0.39806 0.40155 0.41316 0.41850 0.42361 0.43171 0.45767 0.46799 0.48576 0.48729 0.49371 0.49931 0.51812 0.96340 RFO step: Lambda=-3.42823420D-08. 1 2 0.00121408 0.00000067 0.00000075 0.00000073 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 A64 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 2.65639 1.88211 2.36177 2.79305 2.80687 1.94820 2.74540 2.65747 1.92902 2.91130 2.11947 2.09706 2.91081 2.08767 2.09235 2.10834 2.09214 2.66403 2.72656 2.74163 2.69734 2.71634 2.86521 2.09683 2.09031 2.70728 2.70680 2.07524 2.63274 2.06902 2.07305 2.63940 2.07290 2.64084 2.07320 2.70726 2.07122 2.07000 1.90395 2.00283 1.95876 1.94143 2.18081 2.02084 2.02772 1.93098 1.97335 1.88164 1.90535 1.91377 1.85665 1.95119 1.90228 1.92056 1.92595 1.90543 1.85608 1.96061 1.97777 1.87031 1.89365 1.90089 1.85641 2.09386 2.12019 2.06904 2.08498 2.06592 2.13228 1.97078 1.93229 1.94969 1.87100 1.88911 1.84488 2.06028 2.08554 2.13736 2.12283 2.08727 2.07307 2.10527 2.09716 2.08075 2.12393 2.07378 2.08545 2.10954 2.07576 2.09788 2.10886 2.07444 2.09989 2.10488 2.09369 2.08462 2.09163 2.10181 2.08975 2.12587 1.93525 2.22198 -0.01183 3.11721 -3.08979 1.05012 -0.99721 0.95472 -1.18855 3.04730 3.09829 -1.03102 1.01125 -0.93755 1.21633 -3.02458 1.47851 -0.72173 -2.73555 -1.30185 2.78110 0.76728 -2.99818 0.15841 -0.21909 2.93750 3.12728 0.99353 -1.03549 -0.97357 -3.10732 1.14685 1.05408 -1.07967 -3.10869 3.03854 0.94057 -1.11047 -1.12451 3.06071 1.00967 0.90941 -1.18856 3.04359 -3.12204 0.01358 0.00499 3.14061 3.11769 -0.02223 -0.00911 3.13415 -0.00391 3.14150 3.13826 0.00048 0.00144 -3.13423 -3.14075 0.00676 -0.00011 3.14158 -3.14111 0.00059 2.93913 -0.21587 -1.21132 1.91687 0.77135 -2.38364 -0.00018 -3.13532 3.13748 0.00234 -0.00043 3.14085 -3.13804 0.00325 0.00676 -3.14133 -3.13648 -0.00139 -0.00031 -3.14157 3.14117 -0.00008 0.00000 -3.14156 -3.14128 0.00035 0.00037 -3.14125 -3.14155 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00003 -0.00002 -0.00001 -0.00001 2.65631 1.88211 2.36173 2.79277 2.80661 1.94813 2.74553 2.65753 1.92904 2.91135 2.11951 2.09708 2.91081 2.08766 2.09237 2.10841 2.09212 2.66401 2.72661 2.74154 2.69737 2.71640 2.86533 2.09681 2.09029 2.70732 2.70685 2.07524 2.63273 2.06904 2.07304 2.63936 2.07290 2.64081 2.07320 2.70732 2.07122 2.07001 1.90402 2.00316 1.95905 1.94164 2.18044 2.02090 2.02776 1.93102 1.97346 1.88172 1.90526 1.91374 1.85654 1.95115 1.90231 1.92050 1.92597 1.90545 1.85611 1.96067 1.97783 1.87044 1.89357 1.90073 1.85638 2.09399 2.12006 2.06903 2.08501 2.06594 2.13223 1.97073 1.93227 1.94966 1.87098 1.88911 1.84501 2.06029 2.08556 2.13733 2.12281 2.08730 2.07306 2.10529 2.09709 2.08081 2.12390 2.07378 2.08548 2.10952 2.07573 2.09794 2.10883 2.07439 2.09996 2.10489 2.09377 2.08453 2.09164 2.10189 2.08966 2.12596 1.93524 2.22191 -0.01174 3.11723 -3.08957 1.05036 -0.99695 0.95411 -1.18915 3.04673 3.09795 -1.03137 1.01099 -0.93701 1.21686 -3.02397 1.47696 -0.72334 -2.73701 -1.30252 2.78036 0.76669 -2.99813 0.15900 -0.21991 2.93722 3.12742 0.99363 -1.03541 -0.97333 -3.10712 1.14703 1.05411 -1.07967 -3.10871 3.03910 0.94120 -1.10996 -1.12391 3.06138 1.01021 0.91007 -1.18783 3.04419 -3.12174 0.01376 0.00476 3.14027 3.11741 -0.02238 -0.00886 3.13454 -0.00374 3.14156 3.13835 0.00046 0.00146 -3.13409 -3.14064 0.00699 -0.00012 -3.14157 -3.14121 0.00053 2.93877 -0.21630 -1.21175 1.91636 0.77106 -2.38401 -0.00034 -3.13556 3.13744 0.00221 -0.00040 3.14090 -3.13812 0.00318 0.00671 -3.14130 -3.13667 -0.00149 -0.00028 -3.14155 3.14117 -0.00010 0.00000 -3.14157 -3.14130 0.00032 0.00035 -3.14127 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.003989 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.734311e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 37 19 5 7 26 7 8 27 6 20 21 10 22 23 24 25 12 13 11 12 15 19 28 29 14 16 30 14 31 32 17 33 18 34 18 35 36 1.4057 0.996 1.2498 1.478 1.4853 1.0309 1.4528 1.4063 1.0208 1.5406 1.1216 1.1097 1.5403 1.1047 1.1072 1.1157 1.1071 1.4097 1.4428 1.4508 1.4274 1.4374 1.5162 1.1096 1.1061 1.4326 1.4324 1.0982 1.3932 1.0949 1.097 1.3967 1.0969 1.3975 1.0971 1.4326 1.096 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 19 5 5 7 7 7 8 3 3 3 6 6 20 5 5 5 10 10 22 3 3 3 4 4 24 4 4 12 11 11 12 6 6 6 19 19 28 9 9 14 8 8 9 8 8 14 11 11 13 9 9 17 11 11 18 15 15 18 16 16 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 37 7 26 26 8 27 27 6 20 21 20 21 21 10 22 23 22 23 23 4 24 25 24 25 25 12 13 13 12 15 15 19 28 29 28 29 29 14 16 16 9 30 30 14 31 31 13 32 32 17 33 33 18 34 34 18 35 35 17 36 36 2 10 10 109.0882 114.7536 112.2289 111.2359 124.9514 115.7856 116.1797 110.6371 113.0648 107.8102 109.1687 109.6509 106.3785 111.7949 108.9924 110.04 110.3486 109.1733 106.3453 112.3344 113.3177 107.1611 108.4981 108.913 106.3643 119.9696 121.4779 118.5471 119.4606 118.3688 122.1706 112.9175 110.7118 111.709 107.2004 108.2381 105.704 118.0455 119.4926 122.4616 121.6292 119.5915 118.7784 120.6232 120.1587 119.2181 121.6925 118.819 119.4875 120.8678 118.9324 120.1998 120.8285 118.8565 120.3149 120.6009 119.9593 119.4398 119.8415 120.4248 119.7337 121.8037 110.8817 127.3102 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 7 7 7 26 26 26 5 5 5 26 26 26 8 8 8 27 27 27 7 7 27 27 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 13 13 4 4 12 12 12 12 15 15 11 11 15 15 11 11 12 12 6 6 28 28 29 29 9 9 16 16 9 9 14 14 8 8 31 31 9 9 33 33 11 11 34 34 15 15 35 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 19 19 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 2 10 6 20 21 6 20 21 4 24 25 4 24 25 3 24 25 3 24 25 12 13 12 13 10 22 23 10 22 23 10 22 23 19 28 29 19 28 29 19 28 29 9 30 9 30 14 31 14 31 14 16 14 16 8 30 8 30 17 33 17 33 1 2 1 2 1 2 13 32 13 32 18 34 18 34 11 32 11 32 18 35 18 35 17 36 17 36 16 36 16 -0.678 178.6032 -177.0322 60.1673 -57.1362 54.7015 -68.099 174.5975 177.5189 -59.0733 57.9404 -53.7174 69.6903 -173.2959 84.7124 -41.3519 -156.7356 -74.5904 159.3453 43.9616 -171.7832 9.0761 -12.5532 168.3061 179.1801 56.9251 -59.329 -55.7812 -178.0362 65.7097 60.3945 -61.8605 -178.1146 174.0954 53.8905 -63.6254 -64.4296 175.3655 57.8497 52.1054 -68.0995 174.3846 -178.8795 0.7782 0.2862 179.944 178.6306 -1.2737 -0.5219 179.5737 -0.2239 179.9944 179.8092 0.0276 0.0825 -179.578 -179.952 0.3875 -0.0065 -180.0006 -179.9725 0.0335 168.3996 -12.3684 -69.4036 109.8284 44.1953 -136.5727 -0.0104 -179.6404 179.7643 0.1343 -0.0246 179.9577 -179.7962 0.1861 0.3876 -179.9848 -179.7072 -0.0796 -0.018 -179.9986 179.9759 -0.0047 0.0002 -179.9981 -179.9819 0.0198 0.0215 -179.9803 -179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,17,6,16,15,10,14,13,5,12,7,11,9,8,19,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37OO1NNCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3s4;s4;;s6;s9;s8s9;s8;s11s13;s9;s11;s15;s16s17;s1s2s10;s5;s5;s6;s6;s7;s7;s3;s4;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237345 0.000000 6.052405 5.295914 0.000000 8.456738 7.686502 2.440299 0.000000 4.846856 4.419824 1.493080 3.778204 0.000000 3.637524 2.948190 2.462589 4.897266 1.536775 0.000000 7.307232 6.707679 1.500055 1.482391 2.488143 3.824430 0.000000 9.131247 8.040954 3.157381 1.427015 4.558212 5.495859 2.503443 0.000000 10.885522 9.463162 5.272052 3.739377 6.700737 7.332265 4.915839 2.438522 0.000000 2.350108 2.465531 3.824522 6.232880 2.526243 1.530981 5.010520 6.922082 8.834333 0.000000 11.059354 9.547916 5.562389 4.251126 6.855909 7.523370 5.160832 2.827536 1.420641 8.960930 0.000000 9.933523 8.717875 4.143291 2.431461 5.619359 6.351185 3.722931 1.386880 1.424359 7.846074 2.459525 0.000000 9.340317 8.141866 3.625701 2.482631 4.785594 5.751060 2.959283 1.436441 2.824498 7.084804 2.438243 2.445405 0.000000 10.302204 8.897136 4.826946 3.728954 5.968258 6.773061 4.314899 2.431091 2.455036 8.118561 1.430409 2.816252 1.369738 0.000000 11.866547 10.377582 6.444834 4.922483 7.899113 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8.552835 7.541713 3.210771 2.738991 4.056732 5.118300 2.678613 2.206318 3.943107 6.261692 3.451474 3.447460 1.094880 2.151490 5.380035 4.661071 6.190021 5.894297 7.390516 3.764952 4.756144 5.676667 4.866260 2.071277 3.681082 2.840504 3.734866 6.059468 6.817109 4.362823 0.000000 10.448902 9.173983 5.457444 4.638532 6.357955 7.170556 5.039952 3.455957 3.465994 8.317412 2.184270 3.923486 2.156153 1.097008 4.659973 2.741434 4.918753 4.132361 9.239269 6.022147 7.163561 7.710737 6.646673 4.506811 6.051717 4.815079 5.489693 8.056039 9.022227 5.021649 2.467622 0.000000 12.989092 11.405741 7.058735 5.062756 8.526635 9.261269 6.483764 4.144430 2.189758 10.774036 3.473378 2.739355 4.926081 4.657764 1.096929 3.935948 2.166886 3.453675 11.646629 8.918682 8.972871 9.113759 9.013289 6.837725 7.094701 6.695974 4.884049 11.063773 11.204246 2.505423 6.007257 5.615915 0.000000 12.657483 11.144205 7.546144 6.337252 8.625318 9.327223 7.117925 4.948807 3.479404 10.577163 2.184520 4.666871 4.130221 2.742028 3.936106 1.097091 3.448540 2.168931 11.380622 8.423340 9.430337 9.721149 8.720063 6.761937 8.103801 6.834976 6.962198 10.406928 11.314531 5.621988 4.817215 2.514001 5.033033 0.000000 14.681904 12.966685 8.951406 7.105838 10.368106 11.036548 8.432668 5.917713 3.458026 12.524628 3.940416 4.667997 6.195981 5.372579 2.163582 3.435975 1.096042 2.190263 13.310946 10.602160 10.959263 11.007396 10.605809 8.577098 9.182706 8.409495 7.137880 12.702464 13.090015 4.827827 7.269102 5.997844 2.495834 4.347400 0.000000 14.545452 12.860987 9.157090 7.608359 10.418176 11.073322 8.693725 6.227727 3.958788 12.449697 3.456087 5.385983 5.907586 4.676343 3.443326 2.168694 2.192929 1.095399 13.204339 10.407319 11.158922 11.272823 10.491457 8.556525 9.600071 8.474233 7.961328 12.431351 13.146631 6.004102 6.821523 4.843646 4.349854 2.505951 2.514621 0.000000 0.995972 2.393147 6.982896 9.420165 5.801543 4.503732 8.277400 10.141949 12.149825 3.274113 12.041370 11.242062 10.011009 10.988198 13.339104 13.131521 14.293500 14.200952 1.970696 5.950449 5.989220 4.690320 4.667128 8.531745 8.365074 7.087827 9.656728 3.595293 3.482959 11.534102 9.291893 11.076385 13.581517 13.210057 15.218431 15.062931 0.000000 0.9582865 0.0968306 0.0932387 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= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9001 LenP2D= 28607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.01D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.894712859823 -840.942809804412 -0.048096944589 -841.155846242314 -0.213036437901 -840.391197418663 0.764648823651 -841.168916403004 -0.777718984341 -841.249255519466 -0.080339116462 -841.250283909935 -0.001028390469 -841.250393104033 -0.000109194099 -841.250407008293 -0.000013904260 -841.250375540107 0.000031468186 -841.250375073967 0.000000466141 -841.250375951589 -0.000000877622 -841.250376017697 -0.000000066108 -841.250376040980 -0.000000023284 -841.250376042597 -0.000000001616 -841.250376042668 -0.000000000071 -841.250376042732 -0.000000000065 -841.250376043 17 8.376731290659e+02 -4.495666511435e+03 1.549166225121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53883135e-01 -4.10272427e-01 4.23995085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 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 1 1 1 1 1 0.027590643 0.001141581 0.015296710 -0.036994802 0.014234485 -0.058741582 0.005579689 -0.012862025 0.013515164 0.006622099 -0.008934219 -0.011849362 -0.005547383 0.012291470 0.001301142 -0.004128819 0.000471418 -0.000148094 -0.002357746 0.012657416 0.006848619 0.013706846 -0.003548885 0.016817848 0.002408505 0.015091306 0.007197526 -0.003846762 -0.003528829 0.008398374 -0.003860972 -0.014257989 -0.008650741 -0.009963417 0.002439047 -0.006414335 0.010696804 0.002609022 0.009019898 -0.011529840 -0.001545833 -0.010313109 0.012743991 0.000572055 0.009210828 0.011240584 -0.011678702 0.003075334 -0.014063593 0.000957709 -0.009549051 -0.012748512 0.010524753 -0.004541177 0.029142152 -0.011992632 0.041977918 0.000627534 -0.003626610 -0.001787267 -0.001739164 0.000016740 -0.002706697 0.000143699 -0.003977972 0.002013972 0.000984757 -0.001794852 0.001705973 0.000635423 0.004445316 0.002710105 -0.000868439 -0.000665256 -0.009069706 -0.003173247 0.000527048 -0.003540895 -0.000799030 -0.002177142 0.001330350 -0.001137075 0.002225587 -0.001995833 -0.001059961 0.000227365 -0.006899298 0.001906928 0.005441746 0.004202820 0.000679782 -0.004000878 -0.000513949 -0.000177930 -0.003760929 -0.001761215 0.000375254 0.005141614 0.002458069 -0.000761583 -0.004628374 -0.002586272 -0.002584877 0.003940029 -0.000099942 -0.003945201 -0.001475052 -0.003463411 -0.003796337 -0.000499529 -0.002448717 0.058741582 0.010887232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.262360998955 -841.262424571019 -0.000063572064 -841.262465823250 -0.000041252232 -841.262464829587 0.000000993663 -841.262466587982 -0.000001758395 -841.262466605741 -0.000000017759 -841.262466695006 -0.000000089265 -841.262466695529 -0.000000000523 -841.262466695749 -0.000000000220 -841.262466695801 -0.000000000052 -841.262466696 10 8.370684779912e+02 -4.460852295963e+03 1.532108927344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.814748 -18.772762 -14.013832 -13.986566 -10.043803 -9.962833 -9.948811 -9.930790 -9.925335 -9.909753 -9.905164 -9.904510 -9.904222 -9.903836 -9.898417 -9.897851 -9.895474 -9.895303 -9.892752 -1.020860 -0.941110 -0.870087 -0.815806 -0.781167 -0.736539 -0.728734 -0.693765 -0.668825 -0.656104 -0.640106 -0.598882 -0.568089 -0.565780 -0.539842 -0.533041 -0.527816 -0.483874 -0.467662 -0.457008 -0.451444 -0.444979 -0.428125 -0.424699 -0.414129 -0.410442 -0.399781 -0.391932 -0.380179 -0.370539 -0.364072 -0.358788 -0.354773 -0.347817 -0.344214 -0.342517 -0.333386 -0.323699 -0.317470 -0.301919 -0.300989 -0.296542 -0.283376 -0.281006 -0.255838 -0.238830 -0.236463 -0.199499 -0.179598 -0.164031 -0.060901 -0.056074 -0.026598 -0.001635 0.033643 0.052569 0.061913 0.069563 0.076103 0.092841 0.103088 0.109356 0.113928 0.119816 0.123798 0.128507 0.137719 0.139535 0.140697 0.144926 0.152599 0.158716 0.165786 0.167425 0.170730 0.173952 0.183067 0.195791 0.206608 0.214518 0.222170 0.224058 0.231684 0.241147 0.241836 0.247276 0.252507 0.259228 0.268774 0.271923 0.274654 0.285641 0.292040 0.300391 0.308028 0.312168 0.323020 0.323482 0.334076 0.340201 0.355532 0.357869 0.363675 0.366136 0.370872 0.372001 0.379159 0.382732 0.388414 0.390851 0.399361 0.406016 0.410556 0.413215 0.421183 0.423524 0.427754 0.434892 0.441392 0.451758 0.457030 0.466638 0.474540 0.486555 0.490278 0.500807 0.504126 0.547483 0.549173 0.567666 0.574228 0.590695 0.605721 0.615411 0.623819 0.632093 0.641166 0.648173 0.669548 0.693075 0.704764 0.731982 0.733836 0.765366 0.772026 0.781037 0.803469 0.810620 0.815417 0.824942 0.845560 0.861897 0.868353 0.903009 0.910158 0.916933 0.933224 0.950848 0.972919 0.976353 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85936 0.95517 0.89025 1.01656 1.24001 1.18458 0.24252 0.48331 0.41382 1.13255 0.85916 0.97844 0.85270 1.27574 1.02599 1.07167 0.44250 0.31528 0.27620 1.15939 0.83093 0.83676 0.75621 0.90753 1.17967 0.95089 0.08521 0.44546 0.12848 1.15908 0.83125 0.81270 0.72953 0.97412 1.02833 1.12188 0.14463 0.23798 0.36827 1.17433 0.81428 0.73004 0.62576 0.80938 0.89256 0.92395 0.03545 0.17187 0.17697 1.17427 0.81424 0.72396 0.62105 0.84606 0.91047 0.90980 0.08458 0.16610 0.13102 1.17435 0.81432 0.73622 0.64572 0.80336 0.90572 0.89964 0.08677 0.17242 0.17563 1.17442 0.81407 0.76685 0.31244 0.85632 0.89518 0.81179 -0.03886 -0.09607 0.02829 1.17437 0.81383 0.75683 0.43751 0.89710 0.87020 0.83347 -0.04531 -0.14407 -0.01315 1.17423 0.81422 0.72678 0.63456 0.88455 0.91430 0.89178 0.09532 0.17554 0.16044 1.17433 0.81388 0.75342 0.43834 0.89754 0.87225 0.84585 -0.01325 -0.16091 -0.00814 1.17426 0.81404 0.73756 0.58261 0.88879 0.88877 0.87059 0.20791 0.23276 0.25325 1.17432 0.81409 0.74589 0.53718 0.91694 0.86923 0.84666 0.14532 0.13822 0.19086 1.17439 0.81397 0.75113 0.56878 0.89096 0.88019 0.83907 0.11303 0.17869 0.23072 1.17437 0.81404 0.75130 0.54556 0.88843 0.88050 0.84684 0.10262 0.20056 0.22263 1.17439 0.81402 0.75321 0.54482 0.89037 0.88577 0.83428 0.10076 0.21379 0.20288 1.17442 0.81415 0.75449 0.52940 0.90442 0.87116 0.82647 0.13709 0.11337 0.11719 1.17439 0.81418 0.75183 0.52952 0.90485 0.86565 0.83919 0.13543 0.05665 0.18401 1.17472 0.81394 0.81173 0.24254 0.80247 0.75804 0.84891 0.07879 0.15195 0.13674 0.51255 0.31047 0.51539 0.27785 0.51061 0.25304 0.51061 0.27215 0.51544 0.28810 0.51675 0.24968 0.50219 0.23139 0.49845 0.20437 0.50487 0.25018 0.50648 0.24226 0.51513 0.25826 0.51753 0.25557 0.51613 0.25255 0.51655 0.25032 0.51659 0.24746 0.51660 0.26030 0.51641 0.25893 0.47306 0.14970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N 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 H H H H H -0.417963 -0.230224 -0.280549 -0.407757 -0.354591 -0.381573 -0.414148 0.475558 0.419205 -0.471728 0.386700 -0.650539 -0.378713 -0.440935 -0.426835 -0.414273 -0.242160 -0.255691 0.180156 0.176978 0.206761 0.236349 0.217242 0.196456 0.233566 0.266413 0.297184 0.244945 0.251264 0.226610 0.226896 0.231319 0.233130 0.235950 0.223096 0.224660 0.377245 0.00000 9.07926206e-01 -5.53374904e-01 6.09543899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3077 -1.4065 1.5493 3.1152 -103.9865 -109.5828 -112.9599 -8.3544 6.4564 9.4474 4.8566 -0.7397 -4.1169 -8.3544 6.4564 9.4474 97.5580 -0.6028 40.8788 -23.5917 14.9342 -46.8139 -3.0666 -6.4757 13.3870 -6.6556 -11183.3976 -570.8441 -1093.4160 128.9552 -123.6606 147.1439 16.3339 223.3899 36.0893 -2249.9177 -2239.4606 -268.1262 139.8229 68.1308 24.0549 0 -841.2624667 8.46E-9 1.727E-5 3.610736,-0.5499555,-3.0607806,-6.2113226,4.8001494,7.0238921 C01 [X(C15H18N2O2)] 0.9079262 -0.5533749 0.6095439 @ -0.000011112 -0.000002442 0.000000729 -0.000006359 -0.000009920 -0.000001308 0.000008740 -0.000070746 0.000013482 -0.000016532 0.000020757 0.000055519 -0.000055053 0.000044486 0.000004054 0.000011652 0.000011362 -0.000006436 0.000057297 0.000016340 -0.000053532 0.000002551 0.000029821 -0.000047378 -0.000000615 -0.000029342 -0.000010707 -0.000015227 -0.000020298 0.000032404 0.000006035 0.000023387 0.000015211 0.000001273 -0.000006275 0.000003878 -0.000001237 -0.000005040 0.000002669 0.000003264 -0.000010654 -0.000000004 -0.000015819 0.000006193 -0.000008065 -0.000017451 -0.000001437 -0.000008601 0.000010472 0.000014517 0.000012261 0.000011177 -0.000022836 -0.000009319 0.000032043 0.000014269 -0.000013194 0.000005365 -0.000010339 0.000005221 0.000003405 0.000000473 0.000000789 0.000001096 -0.000000712 -0.000004830 -0.000002400 -0.000007623 0.000001444 -0.000006309 -0.000012387 0.000004657 -0.000010545 0.000010800 -0.000000504 0.000005446 0.000012618 0.000011006 -0.000001033 0.000014568 0.000000183 -0.000002423 0.000002201 -0.000004342 -0.000003279 0.000005526 -0.000003801 -0.000003116 0.000002660 -0.000000545 0.000006436 -0.000001967 0.000011953 -0.000000258 -0.000004226 0.000005467 0.000003049 0.000002055 -0.000004576 0.000004283 -0.000007348 0.000004452 -0.000004216 -0.000005156 -0.000009437 -0.000004023 -0.000000148 0.000000954 0.000003425 -0.000003136 0.000000248 240.17269999999985 AuxInfo=1/0/N:18,17,6,16,15,10,14,13,5,12,7,11,9,8,19,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37OO1NNCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3s4;s4;;s6;s9;s8s9;s8;s11s13;s9;s11;s15;s16s17;s1s2s10;s5;s5;s6;s6;s7;s7;s3;s4;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000191061 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,17,6,16,15,10,14,13,5,12,7,11,9,8,19,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37OO1NNCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3s4;s4;;s6;s9;s8s9;s8;s11s13;s9;s11;s15;s16s17;s1s2s10;s5;s5;s6;s6;s7;s7;s3;s4;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28107.inp" -scrdir="/scratch/" chk=000191061-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000028 0.067248 0.028305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.994265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.4124278616 226 528 226 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,17,6,16,15,10,14,13,5,12,7,11,9,8,19,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37OO1NNCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3s4;s4;;s6;s9;s8s9;s8;s11s13;s9;s11;s15;s16s17;s1s2s10;s5;s5;s6;s6;s7;s7;s3;s4;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321576 0.000000 6.216479 5.271620 0.000000 8.647540 7.644166 2.440675 0.000000 4.956489 4.427375 1.478020 3.777198 0.000000 3.773248 2.916017 2.482549 4.919003 1.540597 0.000000 7.446972 6.704579 1.485332 1.452802 2.495839 3.842823 0.000000 9.422387 8.213914 3.300441 1.406271 4.658404 5.679011 2.535560 0.000000 11.522962 10.030390 5.603575 3.755773 6.994792 7.812602 5.008848 2.476950 0.000000 2.407124 2.481536 3.853542 6.272194 2.551120 1.540335 5.044854 7.073642 9.265041 0.000000 11.426628 9.954803 5.794624 4.287002 7.040807 7.845807 5.262196 2.880901 1.450807 9.210298 0.000000 10.570152 9.201805 4.476296 2.438367 5.909615 6.805401 3.801043 1.409744 1.427373 8.265981 2.485803 0.000000 9.304090 8.117735 3.607675 2.485629 4.724501 5.720781 2.998348 1.442836 2.848273 7.000805 2.467907 2.452182 0.000000 10.339496 9.016764 4.899552 3.752912 5.987213 6.852946 4.390172 2.463865 2.472199 8.119636 1.432634 2.826497 1.393186 0.000000 12.747786 11.156038 6.858267 4.945918 8.290122 9.038347 6.291132 3.799862 1.437425 10.526729 2.480482 2.507678 4.285326 3.778656 0.000000 12.562874 11.010239 7.149748 5.719065 8.352391 9.081214 6.671383 4.313061 2.490520 10.418284 1.432376 3.790268 3.786271 2.511368 2.839024 0.000000 13.737189 12.072295 7.999430 6.194778 9.391118 10.092186 7.472956 4.942114 2.465177 11.559839 2.844425 3.779627 5.125050 4.276537 1.396712 2.449035 0.000000 13.655886 12.009232 8.132636 6.527504 9.424335 10.116754 7.643148 5.156111 2.863476 11.515311 2.460947 4.290608 4.928822 3.783387 2.457721 1.397472 1.432620 0.000000 1.405699 1.249794 5.028401 7.466107 3.908400 2.547624 6.354459 8.172122 10.198184 1.516204 10.121532 9.275853 8.074437 9.085845 11.399869 11.251882 12.377173 12.313559 0.000000 5.079556 4.758915 2.177466 4.174552 1.121573 2.183133 2.819171 4.876040 7.192707 2.760063 7.029939 6.226931 4.632654 5.824708 8.562921 8.280157 9.576442 9.455619 4.148061 0.000000 5.080687 4.940619 2.102227 4.040868 1.109716 2.180541 2.709164 5.147298 7.569938 2.799916 7.739854 6.369407 5.392682 6.728764 8.831649 9.101411 10.007545 10.134184 4.238015 1.786427 0.000000 4.055660 3.014539 2.699785 4.979685 2.168337 1.104745 4.088104 5.832135 7.889440 2.185532 8.105866 6.811543 6.116085 7.264902 9.011546 9.367244 10.125575 10.292195 2.845915 3.093721 2.514281 0.000000 4.087700 2.704664 2.735967 5.062596 2.183679 1.107226 4.150160 5.563880 7.488852 2.172291 7.398211 6.639880 5.436180 6.412659 8.704166 8.538570 9.656181 9.586337 2.733478 2.556156 3.099347 1.770563 0.000000 7.675462 7.062586 2.182401 2.093778 2.814066 4.249650 1.115687 2.727958 5.126219 5.283535 5.108549 4.107880 2.691694 4.035136 6.495277 6.455299 7.562407 7.550814 6.643546 2.677334 3.110872 4.737055 4.465219 0.000000 7.486628 7.011599 2.098170 2.092609 2.705985 4.105197 1.107113 3.390241 5.820284 5.136070 6.199172 4.520600 4.002132 5.388549 7.023785 7.619428 8.267531 8.535019 6.519822 3.126029 2.445095 4.243441 4.664400 1.779459 0.000000 6.408139 5.154248 1.030941 2.648211 2.097684 2.685565 2.092450 3.071283 5.134872 4.134930 5.197896 4.186357 3.164746 4.306517 6.395904 6.482976 7.442436 7.485768 5.119141 2.562261 2.984533 2.965068 2.502034 2.565418 2.972797 0.000000 8.907182 7.868805 2.849441 1.020793 4.195997 5.207956 2.107815 2.070332 4.010621 6.590736 4.823310 2.589326 3.372436 4.528517 4.988361 6.230545 6.328397 6.866753 7.728147 4.795095 4.314012 5.051836 5.435759 2.974981 2.375731 3.151642 0.000000 2.714738 3.097767 4.149494 6.486885 2.765389 2.193803 5.178301 7.193412 9.395546 1.109594 9.187736 8.470855 6.920711 7.987650 10.722914 10.350207 11.694741 11.529271 2.127223 2.504461 3.094608 3.108255 2.575786 5.179065 5.326894 4.378133 6.953198 0.000000 2.536918 3.236160 4.206620 6.519092 2.855552 2.203784 5.241828 7.486686 9.783211 1.106146 9.830839 8.679482 7.548583 8.757655 11.032750 11.100899 12.138901 12.175417 2.138274 3.165764 2.653668 2.538114 3.104783 5.539230 5.094994 4.711223 6.746902 1.766119 0.000000 10.865052 9.508804 4.781236 2.667592 6.240573 7.103491 4.113342 2.173095 2.180055 8.583271 3.475722 1.098172 3.452042 3.924653 2.733260 4.667296 4.123764 4.927018 9.582762 6.710791 6.566733 6.951217 7.045363 4.630960 4.630665 4.636003 2.382362 8.902580 8.900630 0.000000 8.552835 7.541713 3.210772 2.738991 4.056732 5.118301 2.678614 2.206318 3.943107 6.261692 3.451474 3.447459 1.094880 2.151489 5.380034 4.661070 6.190021 5.894297 7.390516 3.764952 4.756144 5.676667 4.866261 2.071277 3.681082 2.840505 3.734866 6.059468 6.817109 4.362822 0.000000 10.448902 9.173983 5.457444 4.638533 6.357955 7.170557 5.039953 3.455958 3.465995 8.317413 2.184270 3.923486 2.156153 1.097008 4.659973 2.741433 4.918753 4.132361 9.239270 6.022146 7.163562 7.710738 6.646673 4.506811 6.051718 4.815080 5.489693 8.056039 9.022228 5.021649 2.467622 0.000000 12.989092 11.405740 7.058734 5.062755 8.526634 9.261269 6.483764 4.144429 2.189758 10.774036 3.473378 2.739355 4.926081 4.657764 1.096930 3.935949 2.166887 3.453676 11.646629 8.918681 8.972871 9.113758 9.013289 6.837725 7.094702 6.695974 4.884049 11.063773 11.204246 2.505424 6.007256 5.615915 0.000000 12.657482 11.144204 7.546144 6.337252 8.625317 9.327223 7.117925 4.948807 3.479404 10.577163 2.184520 4.666871 4.130221 2.742027 3.936106 1.097091 3.448540 2.168932 11.380622 8.423339 9.430337 9.721149 8.720062 6.761936 8.103801 6.834976 6.962197 10.406927 11.314531 5.621988 4.817214 2.514001 5.033034 0.000000 14.681904 12.966685 8.951406 7.105838 10.368107 11.036548 8.432669 5.917713 3.458026 12.524629 3.940416 4.667998 6.195981 5.372579 2.163583 3.435976 1.096043 2.190263 13.310947 10.602160 10.959263 11.007396 10.605809 8.577099 9.182707 8.409496 7.137880 12.702464 13.090016 4.827828 7.269102 5.997844 2.495835 4.347400 0.000000 14.545452 12.860986 9.157090 7.608359 10.418176 11.073322 8.693725 6.227727 3.958787 12.449697 3.456086 5.385983 5.907586 4.676343 3.443326 2.168694 2.192929 1.095399 13.204339 10.407318 11.158922 11.272823 10.491457 8.556524 9.600072 8.474233 7.961328 12.431351 13.146631 6.004102 6.821523 4.843646 4.349854 2.505951 2.514620 0.000000 0.995972 2.393147 6.982896 9.420165 5.801544 4.503731 8.277400 10.141949 12.149825 3.274113 12.041370 11.242062 10.011009 10.988197 13.339104 13.131521 14.293500 14.200952 1.970696 5.950449 5.989220 4.690320 4.667128 8.531744 8.365073 7.087827 9.656728 3.595293 3.482959 11.534101 9.291893 11.076385 13.581517 13.210057 15.218431 15.062931 0.000000 C15H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,17,6,16,15,10,14,13,5,12,7,11,9,8,19,3,4,1,2/CRV:1.3,2.3,4.3,5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:37OO1NNCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3s4;s4;;s6;s9;s8s9;s8;s11s13;s9;s11;s15;s16s17;s1s2s10;s5;s5;s6;s6;s7;s7;s3;s4;s10;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9582865 0.0968306 0.0932387 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= 11325 NPrTT= 57744 LenC2= 9001 LenP2D= 28607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.01D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.906490215166 -840.912395439272 -0.005905224106 -841.133563054166 -0.221167614894 -840.312929937028 0.820633117138 -841.184509272159 -0.871579335131 -841.259652735058 -0.075143462900 -841.261975138137 -0.002322403078 -841.262279303120 -0.000304164983 -841.262297867120 -0.000018564000 -841.262460082139 -0.000162215019 -841.262459098533 0.000000983606 -841.262460795763 -0.000001697230 -841.262460898754 -0.000000102990 -841.262460936655 -0.000000037901 -841.262460940182 -0.000000003527 -841.262460940290 -0.000000000108 -841.262460940340 -0.000000000050 -841.262460940322 0.000000000018 -841.262460940 18 8.370684718573e+02 -4.460852432190e+03 1.532109071531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859172. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 6.42D+02 1.45D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.51D+02 2.26D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 5.51D-01 7.98D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.79D-04 9.31D-04. 67 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 3.75D-08 2.22D-05. 5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 3.18D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.44D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.795 47.879 155.903 29.144 -15.058 144.323 490.112 128.742 306.389 82.221 -46.425 292.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2323S 2017-10-23T03:55:33.000+02:00 -18.81475 -18.77276 -14.01383 -13.98656 -10.04380 -9.96283 -9.94882 -9.93079 -9.92533 -9.90975 -9.90516 -9.90451 -9.90422 -9.90383 -9.89842 -9.89785 -9.89547 -9.89531 -9.89275 -1.02086 -0.94111 -0.87008 -0.81580 -0.78117 -0.73654 -0.72873 -0.69376 -0.66882 -0.65610 -0.64010 -0.59888 -0.56809 -0.56578 -0.53984 -0.53304 -0.52782 -0.48387 -0.46766 -0.45701 -0.45144 -0.44498 -0.42812 -0.42470 -0.41413 -0.41044 -0.39978 -0.39193 -0.38018 -0.37054 -0.36407 -0.35879 -0.35477 -0.34782 -0.34421 -0.34252 -0.33338 -0.32370 -0.31747 -0.30192 -0.30099 -0.29654 -0.28338 -0.28101 -0.25584 -0.23883 -0.23646 -0.19950 -0.17960 -0.16403 -0.06090 -0.05607 -0.02659 -0.00164 0.03364 0.05257 0.06191 0.06956 0.07610 0.09284 0.10309 0.10935 0.11392 0.11982 0.12380 0.12851 0.13772 0.13954 0.14070 0.14492 0.15260 0.15872 0.16579 0.16743 0.17073 0.17395 0.18307 0.19579 0.20661 0.21452 0.22217 0.22406 0.23169 0.24115 0.24183 0.24728 0.25251 0.25922 0.26877 0.27192 0.27466 0.28564 0.29203 0.30041 0.30803 0.31220 0.32301 0.32348 0.33408 0.34022 0.35556 0.35786 0.36367 0.36616 0.37087 0.37199 0.37916 0.38273 0.38843 0.39085 0.39936 0.40601 0.41054 0.41321 0.42113 0.42350 0.42775 0.43489 0.44139 0.45175 0.45702 0.46663 0.47455 0.48656 0.49028 0.50082 0.50412 0.54750 0.54921 0.56764 0.57423 0.59069 0.60572 0.61540 0.62382 0.63210 0.64117 0.64817 0.66955 0.69309 0.70477 0.73198 0.73383 0.76533 0.77203 0.78102 0.80347 0.81062 0.81541 0.82496 0.84556 0.86190 0.86835 0.90301 0.91016 0.91693 0.93323 0.95085 0.97291 0.97636 0.98986 0.99805 1.00818 1.01553 1.01847 1.03399 1.04696 1.06268 1.08728 1.09287 1.11762 1.12721 1.14932 1.15683 1.17529 1.18706 1.22186 1.23456 1.29260 1.30370 1.36122 1.39182 1.43247 1.45565 1.49740 1.55481 1.61298 1.67599 22.27044 22.37592 22.47834 22.50845 22.54683 22.57161 22.57734 22.59232 22.61435 22.65513 22.68736 22.70190 22.75275 22.77046 22.79728 31.51054 31.53419 41.44626 41.51804 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N 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 H H H H H -0.417960 -0.230236 -0.280549 -0.407738 -0.354556 -0.381570 -0.414142 0.475448 0.419314 -0.471706 0.386790 -0.650551 -0.378656 -0.440985 -0.426859 -0.414324 -0.242207 -0.255673 0.180164 0.176964 0.206755 0.236337 0.217237 0.196462 0.233575 0.266413 0.297178 0.244933 0.251256 0.226606 0.226878 0.231323 0.233131 0.235954 0.223106 0.224647 0.377240 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 O O N N C C C C C C C C C C C C C C C -0.040720 -0.230236 -0.014136 -0.110560 0.029164 0.072004 0.015895 0.475448 0.419314 0.024483 0.386790 -0.423945 -0.151778 -0.209663 -0.193728 -0.178370 -0.019100 -0.031026 0.180164 0.00000 8.98901180e-01 6.14107379e-01 5.62843456e-01 2.90794913e+02 4.78792858e+01 1.55903317e+02 2.91441774e+01 -1.50582973e+01 1.44322636e+02 -4.9777 -4.3220 -0.0011 -0.0007 -0.0003 10.4404 13.0067 16.3209 20.6978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4942 12.6095 17.7394 48.5529 65.7815 67.8455 104.4084 107.1022 138.2843 177.7441 180.0040 207.5220 239.2460 290.4046 334.7107 355.1088 382.3387 400.0153 459.0463 471.3737 478.4928 505.6118 514.8516 528.0984 555.8744 571.5818 591.7554 620.6297 643.2717 649.3592 684.0256 711.6251 752.4398 752.6952 760.3647 775.4079 810.5914 845.8226 860.7827 862.6767 879.9281 890.9419 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