Gaussian 09 GINC-KIMIK2099 CBGUSER 000005419 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,5,13,7,10,4,11,12,8,6,3,9,1,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,13.3,15.2/rA:31NN2CCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s2s3;s6;s1;s2s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s7;s7;s1;s11;s11;s10;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11508.inp" -scrdir="/scratch/" chk=000005419.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005419 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 14 14 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 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 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 2 2 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 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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 11 12 12 13 13 14 14 15 9 11 23 9 12 4 6 9 16 5 17 18 7 19 20 8 10 8 21 22 13 14 26 12 24 25 27 28 15 29 15 30 31 1.3619 1.4316 1.0125 1.3089 1.4956 1.5336 1.5125 1.5019 1.099 1.5255 1.0981 1.0967 1.5252 1.096 1.0966 1.4075 1.4057 1.5074 1.0973 1.0967 1.4039 1.3945 1.0877 1.5362 1.094 1.0938 1.0952 1.0951 1.3942 1.0874 1.3911 1.086 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 9 4 4 4 6 6 9 3 3 3 5 5 17 4 4 4 7 7 19 3 3 8 5 5 5 8 8 21 6 6 7 1 1 2 6 6 14 1 1 1 12 12 24 2 2 2 11 11 27 8 8 15 10 10 15 13 13 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 23 23 12 6 9 16 9 16 16 5 17 18 17 18 18 7 19 20 19 20 20 8 10 10 8 21 22 21 22 22 7 13 13 2 3 3 14 26 26 12 24 25 24 25 25 11 27 28 27 28 28 15 29 29 15 30 30 14 31 31 110.0648 126.1548 123.7465 103.8602 113.7036 109.6387 107.1662 110.5628 108.1616 107.3471 111.7687 109.134 110.9406 108.6191 109.5823 106.6344 110.6237 109.9091 110.0382 109.4592 110.0282 106.7021 121.7298 119.1569 119.1062 113.2042 109.3569 108.6264 108.0461 109.9371 107.5163 121.6401 119.4831 118.8055 116.8709 121.1545 121.9637 120.8332 120.1933 118.9735 101.2556 111.3061 111.6955 111.4156 111.6092 109.3903 107.8866 109.2611 109.5256 110.9336 110.9647 108.2503 120.7203 120.2 119.0796 119.9288 120.0009 120.0702 119.9225 120.0095 120.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 23 9 9 9 23 23 23 12 12 9 9 9 6 6 6 9 9 9 16 16 16 4 4 9 9 16 16 4 4 6 6 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 10 10 3 3 8 8 5 5 21 21 22 22 6 6 7 7 6 6 26 26 1 1 1 24 24 24 25 25 25 8 8 29 29 10 10 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 11 11 9 9 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 3 2 3 12 24 25 12 24 25 1 3 11 27 28 5 17 18 5 17 18 5 17 18 8 10 8 10 8 10 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 7 13 7 13 14 26 14 26 6 13 6 13 6 13 15 29 15 29 15 30 15 30 2 27 28 2 27 28 2 27 28 14 31 14 31 13 31 13 31 -0.5821 178.2391 -178.517 0.3042 1.869 -116.6349 120.7703 179.8637 61.3598 -61.235 -1.0798 -179.8907 2.2056 -118.4893 123.093 42.4133 -77.7485 165.045 -81.9166 157.9216 40.7151 161.8796 41.7178 -75.4887 -14.2462 166.7289 109.5838 -69.441 -133.145 47.8302 -84.8171 93.9435 149.0441 -32.1953 31.2723 -149.9671 -60.1624 178.8484 61.6255 60.3005 -60.6887 -177.9116 176.4343 55.4451 -61.7778 48.2246 -72.2957 170.6361 169.4804 48.9601 -68.1082 -73.5691 165.9106 48.8423 3.2463 -179.8612 -177.7284 -0.8359 179.3733 -0.6381 0.3226 -179.6889 -20.5059 162.5811 100.756 -76.1569 -142.1848 40.9022 0.9235 -178.91 177.9044 -1.9291 0.1228 179.9891 -179.8659 0.0005 -2.4585 117.1836 -122.4425 115.9665 -124.3915 -4.0175 -121.4218 -1.7798 118.5942 -0.4789 179.7822 179.3564 -0.3824 -0.0479 179.6908 -179.9142 -0.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7086 LenP2D= 24165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.80D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00127 0.00402 0.00729 0.00820 0.00854 0.01368 0.01649 0.02059 0.02087 0.02100 0.02157 0.02169 0.02179 0.02319 0.02702 0.03022 0.03259 0.04548 0.04725 0.04855 0.04896 0.05212 0.05290 0.05563 0.05875 0.05979 0.06219 0.06552 0.07639 0.07912 0.08154 0.08405 0.08968 0.09639 0.10040 0.11559 0.11835 0.12121 0.14873 0.15587 0.15874 0.16002 0.16026 0.16659 0.18606 0.20406 0.21564 0.22007 0.22571 0.22856 0.24100 0.24871 0.26738 0.28271 0.28844 0.29612 0.30743 0.31343 0.31787 0.32587 0.33824 0.33879 0.33957 0.33999 0.34028 0.34183 0.34261 0.34315 0.34405 0.34983 0.35097 0.35284 0.35316 0.35500 0.36407 0.37238 0.40316 0.41572 0.43819 0.45475 0.46071 0.46892 0.47044 0.47948 0.51859 0.61729 RFO step: Lambda=-4.13097077D-08. 1 2 3 0.00144653 0.00000177 0.00000000 0.00000154 0.00000082 0.00000082 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.64067 2.79609 1.92447 2.49509 2.84472 2.92808 2.89926 2.89849 2.09635 2.91543 2.09434 2.08399 2.91809 2.08995 2.09213 2.69182 2.68462 2.88734 2.09873 2.09307 2.68207 2.66628 2.07419 2.98263 2.08883 2.09481 2.08709 2.09040 2.66545 2.07455 2.67375 2.07059 2.07078 1.91715 2.15677 2.17296 1.85884 1.95325 1.91846 1.89317 1.96481 1.88404 1.84528 1.92291 1.90824 1.89295 1.91595 1.92907 1.89426 1.93328 1.92617 1.89772 1.91340 1.92771 1.86436 2.11817 2.08498 2.08001 1.98488 1.90053 1.92875 1.88277 1.91294 1.84835 2.12687 2.07368 2.08186 2.01518 2.11898 2.14815 2.12021 2.07473 2.08816 1.75796 1.94995 1.94370 1.96288 1.95823 1.89011 1.86580 1.91557 1.90158 1.95824 1.94474 1.87752 2.12335 2.07335 2.08647 2.08319 2.09789 2.10208 2.08564 2.09768 2.09982 0.08317 -3.10187 2.94933 -0.23571 -0.12285 -2.21044 1.95659 -2.98591 1.20968 -0.90647 0.00514 -3.09220 -0.08452 -2.21239 2.01915 0.88789 -1.21915 3.00141 -1.30890 2.86724 0.80463 2.96453 0.85749 -1.20513 -0.38016 2.75398 1.79102 -1.35803 -2.46218 0.67196 2.53028 -0.65813 0.34008 -2.84833 -1.71296 1.38182 -1.09989 3.06099 1.02146 1.00253 -1.11978 3.12388 3.09151 0.96920 -1.07033 0.76291 -1.33699 2.92289 2.89271 0.79280 -1.23050 -1.34070 2.84258 0.81928 0.05952 -3.12480 -3.07464 0.02423 3.12727 -0.02854 -0.02161 3.10577 -0.25181 2.93270 1.85807 -1.24060 -2.42035 0.76417 -0.00916 3.13865 3.09083 -0.04455 0.00312 3.13700 -3.12415 0.00973 0.12365 2.22444 -1.95224 2.20190 -1.98050 0.12601 -1.94525 0.15554 2.26205 -0.00933 -3.14104 3.12600 -0.00571 0.01234 -3.13915 -3.12152 0.01018 0.00005 -0.00003 0.00002 0.00002 -0.00005 0.00003 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00014 -0.00005 -0.00003 -0.00012 0.00005 -0.00005 -0.00004 -0.00003 -0.00005 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00014 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00009 0.00026 0.00029 0.00004 0.00007 -0.00002 -0.00007 -0.00001 0.00000 0.00003 0.00005 0.00004 -0.00009 0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00009 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00007 -0.00003 -0.00003 -0.00005 0.00008 -0.00003 0.00005 0.00006 0.00006 -0.00007 -0.00006 0.00000 0.00002 0.00012 -0.00013 0.00011 -0.00010 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00032 -0.00023 0.00203 0.00213 0.00052 0.00045 0.00045 -0.00185 -0.00192 -0.00192 -0.00006 -0.00016 0.00040 0.00055 0.00060 -0.00033 -0.00042 -0.00031 -0.00035 -0.00044 -0.00033 -0.00033 -0.00042 -0.00031 0.00027 0.00044 0.00028 0.00046 0.00031 0.00049 -0.00214 -0.00204 -0.00221 -0.00211 -0.00222 -0.00212 0.00010 0.00013 0.00010 0.00020 0.00023 0.00020 0.00016 0.00019 0.00016 0.00022 0.00025 0.00026 0.00020 0.00022 0.00024 0.00020 0.00023 0.00025 0.00004 0.00010 -0.00013 -0.00007 -0.00003 -0.00009 0.00014 0.00009 -0.00028 -0.00034 -0.00030 -0.00035 -0.00028 -0.00034 -0.00003 -0.00005 0.00002 0.00001 -0.00011 -0.00011 -0.00005 -0.00005 -0.00055 -0.00061 -0.00076 -0.00049 -0.00054 -0.00069 -0.00058 -0.00063 -0.00078 0.00007 -0.00001 0.00008 0.00001 0.00000 0.00007 0.00000 0.00008 0.00012 -0.00007 0.00005 0.00001 -0.00011 0.00008 -0.00011 0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00003 0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00008 0.00017 0.00006 0.00010 -0.00008 -0.00015 0.00003 0.00023 -0.00014 0.00004 -0.00006 -0.00003 -0.00005 0.00016 -0.00006 -0.00006 0.00002 0.00010 -0.00001 -0.00011 0.00007 0.00006 -0.00002 -0.00004 -0.00006 -0.00003 0.00000 0.00009 -0.00001 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0.00002 0.00007 -0.00002 -0.00008 0.00007 0.00001 0.00008 -0.00021 -0.00001 -0.00002 -0.00024 0.00013 -0.00016 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00020 0.00007 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00012 0.00017 0.00045 0.00011 0.00017 -0.00011 -0.00022 0.00002 0.00023 -0.00011 0.00009 -0.00002 -0.00012 -0.00002 0.00020 -0.00013 -0.00005 0.00001 0.00011 -0.00003 -0.00013 0.00009 0.00012 -0.00011 -0.00001 -0.00007 -0.00002 -0.00003 0.00007 0.00004 0.00001 -0.00006 0.00001 0.00006 -0.00010 0.00008 0.00005 0.00001 -0.00004 0.00004 -0.00003 0.00011 0.00010 -0.00003 -0.00002 -0.00012 0.00000 0.00010 0.00013 -0.00008 -0.00008 -0.00006 -0.00003 0.00004 -0.00001 -0.00002 0.00007 -0.00005 0.00003 0.00000 -0.00003 -0.00064 0.00000 0.00217 0.00281 0.00069 0.00070 0.00070 -0.00210 -0.00209 -0.00209 0.00024 -0.00041 0.00023 0.00027 0.00021 -0.00076 -0.00078 -0.00054 -0.00083 -0.00085 -0.00061 -0.00052 -0.00054 -0.00030 0.00081 0.00069 0.00082 0.00069 0.00084 0.00071 -0.00324 -0.00256 -0.00339 -0.00271 -0.00361 -0.00293 0.00008 0.00015 -0.00004 0.00010 0.00017 -0.00002 0.00005 0.00012 -0.00007 0.00063 0.00060 0.00061 0.00059 0.00056 0.00057 0.00061 0.00058 0.00059 -0.00013 -0.00008 0.00000 0.00005 0.00007 0.00022 -0.00006 0.00010 -0.00060 -0.00065 -0.00063 -0.00068 -0.00055 -0.00060 -0.00003 -0.00011 0.00002 -0.00007 0.00004 -0.00005 -0.00011 -0.00020 -0.00056 -0.00048 -0.00067 -0.00046 -0.00039 -0.00058 -0.00065 -0.00058 -0.00077 0.00002 0.00000 0.00010 0.00008 -0.00002 -0.00001 0.00007 0.00008 2.64075 2.79587 1.92446 2.49506 2.84449 2.92821 2.89910 2.89848 2.09632 2.91540 2.09435 2.08404 2.91810 2.08997 2.09214 2.69182 2.68465 2.88732 2.09874 2.09307 2.68209 2.66625 2.07418 2.98283 2.08889 2.09484 2.08712 2.09044 2.66544 2.07454 2.67377 2.07059 2.07079 1.91728 2.15694 2.17340 1.85894 1.95342 1.91835 1.89295 1.96483 1.88427 1.84517 1.92300 1.90822 1.89282 1.91592 1.92926 1.89414 1.93323 1.92618 1.89783 1.91337 1.92758 1.86445 2.11828 2.08487 2.08001 1.98481 1.90051 1.92873 1.88284 1.91298 1.84836 2.12681 2.07369 2.08192 2.01507 2.11906 2.14820 2.12022 2.07468 2.08819 1.75793 1.95006 1.94380 1.96285 1.95821 1.88999 1.86580 1.91567 1.90171 1.95816 1.94466 1.87746 2.12332 2.07338 2.08647 2.08317 2.09796 2.10203 2.08568 2.09767 2.09979 0.08253 -3.10187 2.95151 -0.23289 -0.12216 -2.20974 1.95729 -2.98801 1.20759 -0.90856 0.00538 -3.09261 -0.08429 -2.21212 2.01936 0.88713 -1.21993 3.00087 -1.30973 2.86640 0.80401 2.96401 0.85695 -1.20543 -0.37934 2.75467 1.79184 -1.35734 -2.46134 0.67267 2.52704 -0.66068 0.33669 -2.85104 -1.71657 1.37889 -1.09980 3.06114 1.02143 1.00263 -1.11962 3.12386 3.09156 0.96932 -1.07040 0.76354 -1.33640 2.92350 2.89330 0.79336 -1.22993 -1.34009 2.84316 0.81987 0.05939 -3.12488 -3.07464 0.02427 3.12734 -0.02831 -0.02167 3.10587 -0.25242 2.93205 1.85745 -1.24127 -2.42090 0.76357 -0.00919 3.13853 3.09084 -0.04462 0.00317 3.13695 -3.12426 0.00952 0.12309 2.22395 -1.95291 2.20144 -1.98088 0.12543 -1.94590 0.15496 2.26128 -0.00931 -3.14104 3.12610 -0.00562 0.01232 -3.13916 -3.12145 0.01026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.006350 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.709506e-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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 11 12 12 13 13 14 14 15 9 11 23 9 12 4 6 9 16 5 17 18 7 19 20 8 10 8 21 22 13 14 26 12 24 25 27 28 15 29 15 30 31 1.3974 1.4796 1.0184 1.3203 1.5054 1.5495 1.5342 1.5338 1.1093 1.5428 1.1083 1.1028 1.5442 1.106 1.1071 1.4244 1.4206 1.5279 1.1106 1.1076 1.4193 1.4109 1.0976 1.5783 1.1054 1.1085 1.1044 1.1062 1.4105 1.0978 1.4149 1.0957 1.0958 -DE/DX = 0.0|-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 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 9 9 11 9 4 4 4 6 6 9 3 3 3 5 5 17 4 4 4 7 7 19 3 3 8 5 5 5 8 8 21 6 6 7 1 1 2 6 6 14 1 1 1 12 12 24 2 2 2 11 11 27 8 8 15 10 10 15 13 13 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 23 23 12 6 9 16 9 16 16 5 17 18 17 18 18 7 19 20 19 20 20 8 10 10 8 21 22 21 22 22 7 13 13 2 3 3 14 26 26 12 24 25 24 25 25 11 27 28 27 28 28 15 29 29 15 30 30 14 31 31 109.8449 123.5738 124.5013 106.5036 111.9131 109.9198 108.4704 112.5753 107.9475 105.7267 110.1746 109.3342 108.4578 109.7757 110.5273 108.5334 110.7688 110.3613 108.7313 109.6296 110.4496 106.8198 121.3621 119.4607 119.1758 113.7254 108.8922 110.5093 107.8745 109.6031 105.9027 121.8607 118.8129 119.2818 115.4613 121.4088 123.0802 121.4793 118.8731 119.6427 100.7236 111.7238 111.3659 112.465 112.1984 108.2954 106.9025 109.7543 108.9524 112.199 111.4253 107.5742 121.6589 118.794 119.5462 119.3582 120.2003 120.44 119.4984 120.188 120.3111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 23 23 9 9 9 23 23 23 12 12 9 9 9 6 6 6 9 9 9 16 16 16 4 4 9 9 16 16 4 4 6 6 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 10 10 3 3 8 8 5 5 21 21 22 22 6 6 7 7 6 6 26 26 1 1 1 24 24 24 25 25 25 8 8 29 29 10 10 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 9 9 9 9 11 11 11 11 11 11 9 9 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 2 3 2 3 12 24 25 12 24 25 1 3 11 27 28 5 17 18 5 17 18 5 17 18 8 10 8 10 8 10 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 7 13 7 13 14 26 14 26 6 13 6 13 6 13 15 29 15 29 15 30 15 30 2 27 28 2 27 28 2 27 28 14 31 14 31 13 31 13 4.765 -177.7243 168.9844 -13.5049 -7.0389 -126.6491 112.1043 -171.0802 69.3096 -51.9369 0.2944 -177.1699 -4.8428 -126.7606 115.6888 50.8724 -69.8524 171.9683 -74.9942 164.281 46.1016 169.8551 49.1304 -69.049 -21.7814 157.7916 102.6178 -77.8093 -141.0726 38.5003 144.9746 -37.7079 19.4852 -163.1973 -98.1453 79.1722 -63.0189 175.3818 58.5255 57.4406 -64.1587 178.985 177.1303 55.531 -61.3253 43.7116 -76.6041 167.4692 165.7401 45.4244 -70.5023 -76.8164 162.8678 46.9412 3.4103 -179.0378 -176.1638 1.3881 179.1792 -1.635 -1.2384 177.9473 -14.4278 168.0314 106.4598 -71.0809 -138.6759 43.7834 -0.5249 179.8312 177.0913 -2.5527 0.1789 179.737 -179.0007 0.5574 7.0844 127.4509 -111.8552 126.1593 -113.4742 7.2198 -111.4547 8.9118 129.6057 -0.5345 -179.9683 179.1068 -0.327 0.707 -179.8599 -178.85 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:15,14,5,13,7,10,4,11,12,8,6,3,9,1,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,13.3,15.2/rA:31NN2CCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s2s3;s6;s1;s2s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s7;s7;s1;s11;s11;s10;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275836 0.000000 2.495383 2.459688 0.000000 3.247986 3.299281 1.533637 0.000000 4.213424 3.455822 2.532691 1.525507 0.000000 3.699997 2.829889 1.512530 2.550457 2.891046 0.000000 5.157524 4.032419 2.994636 2.508483 1.525205 2.545482 0.000000 4.813708 3.556233 2.551106 2.894676 2.531859 1.407526 1.507418 0.000000 1.361937 1.308873 1.501878 2.481114 3.197808 2.477727 3.934401 3.502714 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15904 0.83121 0.82048 0.68681 0.97268 1.18072 1.00223 0.11410 0.44594 0.21609 1.15987 0.83016 0.88866 0.78078 0.99292 0.92141 0.97674 0.18233 0.22428 0.12815 1.17420 0.81395 0.72012 0.65879 0.87616 0.88883 0.91406 0.06309 0.06451 0.14717 1.17425 0.81416 0.72354 0.63391 0.92492 0.85520 0.89767 0.21705 0.08270 0.13816 1.17423 0.81423 0.72142 0.62752 0.87450 0.91819 0.89288 0.08686 0.20206 0.13241 1.17433 0.81378 0.75274 0.41735 0.87275 0.91549 0.81690 -0.06872 -0.11232 0.07349 1.17420 0.81416 0.72404 0.63686 0.89135 0.88361 0.92734 0.13102 0.14051 0.23451 1.17435 0.81380 0.75511 0.41690 0.89749 0.89990 0.80468 -0.10661 -0.03826 0.09643 1.17443 0.81391 0.77977 0.26840 0.86141 0.80902 0.88640 -0.00703 0.15071 0.04394 1.17434 0.81399 0.75331 0.52612 0.90215 0.91608 0.81763 0.14961 0.08565 0.25807 1.17425 0.81422 0.73525 0.58879 0.89524 0.93293 0.84057 0.12166 0.20525 0.09195 1.17430 0.81416 0.73667 0.63237 0.80236 0.94556 0.90941 0.10699 0.23417 0.15333 1.17434 0.81399 0.75104 0.53857 0.90056 0.91953 0.81807 0.15425 0.08920 0.24370 1.17436 0.81412 0.75348 0.51146 0.89364 0.92775 0.81215 0.03504 0.16374 0.17192 1.17437 0.81411 0.75423 0.51821 0.90541 0.91612 0.80861 0.14925 0.03358 0.18068 0.51887 0.25273 0.51865 0.26781 0.51948 0.26875 0.51979 0.27724 0.51498 0.23583 0.51741 0.26083 0.51769 0.25705 0.49632 0.20690 0.52263 0.25492 0.52214 0.25300 0.52222 0.24416 0.51946 0.25286 0.51977 0.25440 0.52163 0.24277 0.52171 0.25290 0.52177 0.25202 -2.6796 -0.8540 -2.2809 3.6210 -76.0499 -84.2227 -88.5139 -1.5439 5.7364 -1.4284 6.8789 -1.2939 -5.5850 -1.5439 5.7364 -1.4284 -19.9893 15.9983 -10.0993 9.6803 12.6927 8.0102 -9.2109 -1.7376 -2.9999 -3.1841 -2480.1188 -1107.0421 -431.4925 15.4268 59.2002 21.3742 -7.5314 15.0420 -0.4382 -599.6337 -490.7754 -265.3786 9.1430 -8.3038 -4.6662 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,5,13,7,10,4,11,12,8,6,3,9,1,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,13.3,15.2/rA:31NN2CCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s2s3;s6;s1;s2s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s7;s7;s1;s11;s11;s10;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298335 0.000000 2.557188 2.511295 0.000000 3.764820 2.921935 1.549472 0.000000 4.091458 3.548006 2.535725 1.542778 0.000000 2.893458 3.783768 1.534224 2.555206 2.926765 0.000000 4.515766 4.678701 3.030463 2.540515 1.544187 2.580941 0.000000 3.835089 4.635186 2.580249 2.905677 2.572477 1.424449 1.527912 0.000000 1.397383 1.320343 1.533813 2.524457 3.142715 2.552099 3.900907 3.527423 0.000000 3.165192 4.577484 2.552650 3.846008 4.345519 1.420641 3.870624 2.453627 3.279993 0.000000 1.479625 2.477675 3.817882 4.789749 5.001614 4.342128 5.638126 5.164386 2.354945 4.618673 0.000000 2.355742 1.505364 3.758114 4.357870 4.738474 4.767351 5.759689 5.605836 2.266866 5.328853 1.578339 0.000000 4.724661 5.911625 3.869244 4.311211 3.878136 2.447891 2.543658 1.419290 4.725352 2.801192 6.039651 6.731537 0.000000 4.216214 5.873605 3.863482 4.998407 5.228691 2.470291 4.378450 2.852233 4.555411 1.410932 5.593116 6.510766 2.440647 0.000000 4.893495 6.444214 4.380319 5.186183 5.038094 2.846536 3.855322 2.470893 5.154040 2.439282 6.234375 7.132586 1.410493 1.414889 0.000000 3.080752 2.906743 1.109338 2.172702 3.481872 2.152531 3.953925 3.382499 2.122640 2.688867 4.292608 4.141881 4.544022 4.067540 4.829361 0.000000 4.666726 3.917556 2.183169 1.108277 2.182989 2.879098 2.762130 3.118363 3.467715 4.055342 5.794717 5.385841 4.400407 5.111381 5.254773 2.429793 0.000000 4.010100 2.504027 2.167727 1.102802 2.188498 3.489382 3.502238 3.964499 2.635161 4.685794 4.765945 3.981337 5.380333 5.934685 6.224376 2.545015 1.794833 0.000000 5.101227 4.228068 3.501122 2.188751 1.105955 3.979015 2.180614 3.502768 4.076895 5.398940 5.880155 5.424414 4.706817 6.247547 5.957054 4.332131 2.553784 2.507089 0.000000 3.545494 3.046378 2.745942 2.168605 1.107108 3.203796 2.191985 2.975170 2.774318 4.540262 4.221653 3.989999 4.214141 5.437200 5.299886 3.791116 3.088905 2.519524 1.776913 0.000000 5.473600 5.480940 3.633715 2.913646 2.174516 3.189614 1.110598 2.147001 4.743738 4.387795 6.652139 6.683254 2.893104 4.801068 4.190558 4.368525 2.705193 3.871612 2.414508 3.083873 0.000000 4.959869 5.270324 3.940293 3.496533 2.193122 3.387986 1.107607 2.167226 4.545804 4.567737 5.936461 6.166697 2.735580 4.868152 4.113611 4.939126 3.821739 4.348213 2.597563 2.461873 1.770404 0.000000 1.018386 3.243217 2.809015 4.114966 4.303194 2.572966 4.368390 3.423620 2.136292 2.565751 2.221128 3.347238 4.056643 3.388212 4.052774 3.360041 4.903881 4.589347 5.378071 3.849669 5.320211 4.744226 0.000000 2.149843 3.286324 4.549727 5.675310 6.021912 5.005929 6.590087 5.954050 3.158761 5.000314 1.105360 2.246394 6.722035 5.908674 6.710937 4.827857 6.619356 5.639036 6.929076 5.295873 7.582860 6.918885 2.688674 0.000000 2.147846 3.183994 4.444909 5.266496 5.154325 4.773731 5.699615 5.332788 3.061712 5.128795 1.108526 2.245453 6.094310 5.928468 6.367298 5.100058 6.314169 5.305079 5.983383 4.232175 6.777447 5.788612 2.599030 1.794420 0.000000 3.093147 4.448651 2.731233 4.186369 4.964035 2.174596 4.750491 3.443304 3.246698 1.097613 4.451840 5.114030 3.898631 2.174254 3.433999 2.490186 4.413072 4.841208 6.009838 5.102248 5.264993 5.512588 2.662780 4.640935 5.149328 0.000000 3.181865 2.147038 4.479866 4.795261 4.913641 5.471578 6.031991 6.106814 3.055715 6.179147 2.242359 1.104440 7.240496 7.307273 7.779327 4.998179 5.868097 4.331163 5.441387 4.029600 6.975366 6.295376 4.104863 2.961075 2.419687 6.083380 0.000000 3.063627 2.138096 4.379432 5.037686 5.638035 5.481399 6.695075 6.468574 2.976876 5.891082 2.233912 1.106193 7.597218 7.120071 7.890360 4.509034 5.981298 4.541810 6.294663 4.983681 7.562987 7.183203 4.043559 2.408277 3.037644 5.483734 1.783599 0.000000 5.609032 6.688013 4.749396 4.932788 4.219605 3.438868 2.721198 2.172674 5.582064 3.898967 6.837401 7.501125 1.097803 3.434433 2.172973 5.492500 4.974598 5.995544 4.865777 4.575007 2.890835 2.553887 4.964329 7.578981 6.763055 4.996347 7.895505 8.429665 0.000000 4.827043 6.618170 4.731048 5.966950 6.293425 3.459863 5.473753 3.947844 5.315346 2.178676 6.117454 7.137089 3.437777 1.095709 2.184805 4.770067 6.055132 6.853221 7.321994 6.469595 5.867997 5.946100 3.968084 6.251087 6.490588 2.504995 7.996078 7.642870 4.344753 0.000000 5.853387 7.504128 5.476107 6.247845 6.010411 3.942311 4.721291 3.459776 6.212802 3.436234 7.133391 8.125090 2.178234 2.183512 1.095812 5.904171 6.273492 7.298480 6.877892 6.262042 4.967282 4.823619 4.951968 7.553698 7.188286 4.344468 8.750854 8.887236 2.502882 2.523084 0.000000 0.9868552 0.4715487 0.3702220 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7089 LenP2D= 24119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.353804286304 -613.398990748582 -0.045186462278 -613.548173011817 -0.149182263235 -612.963289463201 0.584883548616 -613.562882214737 -0.599592751536 -613.630219537772 -0.067337323035 -613.630659771718 -0.000440233946 -613.630799158237 -0.000139386519 -613.630806583308 -0.000007425070 -613.630909073836 -0.000102490528 -613.630908996497 0.000000077339 -613.630909368824 -0.000000372327 -613.630909447435 -0.000000078611 -613.630909470902 -0.000000023467 -613.630909473311 -0.000000002410 -613.630909473362 -0.000000000050 -613.630909473370 -0.000000000008 -613.630909473 17 6.113905986401e+02 -3.398748958296e+03 1.187788754499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05424508e+00 -3.35973513e-01 -8.97360400e-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 7 7 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 -0.005953869 -0.006774013 -0.028400466 -0.003936588 0.004505284 0.008711047 -0.003926039 0.000747333 -0.006477595 0.001993675 -0.008745148 -0.000887827 -0.001814244 -0.002836097 0.002494965 0.000318574 -0.000418096 -0.000801335 -0.003090095 -0.000978432 0.003558153 0.001050793 -0.005361686 -0.000171006 0.032534680 -0.006230360 0.002362262 -0.002301760 0.000230294 -0.003055048 -0.021455757 0.005658485 0.003944473 0.001984274 0.004691419 0.019153704 0.002691916 -0.000242757 0.001978469 -0.003467223 0.012102142 -0.005991373 0.012721034 0.000445183 0.006252307 -0.001009356 0.003163636 -0.007282529 0.003972775 -0.002626342 -0.005603589 -0.006679483 -0.000194816 -0.001969306 -0.000730310 -0.007359070 -0.000117937 -0.003014378 0.004366190 0.004000671 0.004868067 -0.006211779 -0.003687429 0.005164253 -0.001301630 0.004698503 0.001361530 -0.001033169 -0.003707144 -0.009447542 -0.003347371 0.000956932 -0.006470582 0.006079067 -0.002609773 -0.005798271 0.002216883 -0.003205883 0.001313978 0.005706517 0.004310607 -0.001084324 -0.001029261 0.006927768 0.003031064 -0.004998288 0.003909131 0.001123734 0.006708415 -0.001617975 0.006049473 0.003067467 0.002327222 0.032534680 0.006981185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.645897750106 -613.646015589477 -0.000117839371 -613.646015692508 -0.000000103030 -613.646016265341 -0.000000572834 -613.646017064816 -0.000000799474 -613.645874636805 0.000142428011 -613.645875534562 -0.000000897757 -613.645875523360 0.000000011202 -613.645875542346 -0.000000018986 -613.645875544510 -0.000000002164 -613.645875544868 -0.000000000358 -613.645875544916 -0.000000000048 -613.645875544916 0.000000000000 -613.645875545 13 6.104478435635e+02 -3.376374503216e+03 1.176925815583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 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 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 -14.004429 -13.956537 -9.953428 -9.930273 -9.913501 -9.913179 -9.912835 -9.912189 -9.906088 -9.905773 -9.903938 -9.902501 -9.895972 -9.885484 -9.883167 -0.887370 -0.786347 -0.766396 -0.735691 -0.705264 -0.668652 -0.665979 -0.640861 -0.574482 -0.556611 -0.542776 -0.540451 -0.510269 -0.491648 -0.458619 -0.444052 -0.423664 -0.418446 -0.409411 -0.394665 -0.382510 -0.375591 -0.362990 -0.357602 -0.342262 -0.336644 -0.333575 -0.330563 -0.328522 -0.306596 -0.302591 -0.290189 -0.280085 -0.266475 -0.263107 -0.222817 -0.215058 -0.195354 -0.166346 -0.041592 -0.035164 0.003780 0.069260 0.087131 0.092763 0.098266 0.107655 0.109419 0.117004 0.119082 0.122281 0.127079 0.134400 0.144996 0.154808 0.157348 0.163174 0.167984 0.173080 0.182776 0.194375 0.197980 0.209739 0.210837 0.222403 0.228477 0.232891 0.234214 0.240259 0.250642 0.256716 0.262527 0.271848 0.276754 0.284568 0.299789 0.308097 0.318415 0.324163 0.329604 0.335454 0.341330 0.355551 0.359618 0.367648 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0.00798 -0.02444 0.00357 0.04792 0.08190 -0.05343 0.02458 0.00137 0.01105 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15914 0.83117 0.81972 0.73001 0.98181 0.98689 1.14205 0.20129 0.19648 0.40270 1.15984 0.83026 0.88382 0.77859 0.89367 1.06878 0.92930 0.01153 0.31873 0.24623 1.17426 0.81397 0.71873 0.66905 0.84910 0.88277 0.91552 0.03605 0.04949 0.17001 1.17428 0.81422 0.72164 0.66013 0.94034 0.85258 0.86993 0.21125 0.12522 0.09011 1.17427 0.81424 0.72080 0.63635 0.86683 0.91508 0.88024 0.09945 0.20674 0.12056 1.17438 0.81383 0.74819 0.45163 0.87446 0.87338 0.83710 -0.06786 0.00186 0.02722 1.17425 0.81417 0.72176 0.65691 0.89318 0.87582 0.90778 0.14988 0.15003 0.20340 1.17441 0.81382 0.75397 0.44091 0.88253 0.87031 0.82174 -0.09637 0.00063 0.06088 1.17452 0.81399 0.77989 0.30675 0.90483 0.81611 0.79534 -0.01073 0.06236 0.15580 1.17438 0.81403 0.75023 0.54728 0.89450 0.87795 0.84678 0.18180 0.10956 0.23214 1.17436 0.81426 0.73350 0.62009 0.78969 0.91985 0.91030 0.08656 0.15515 0.18206 1.17437 0.81419 0.73617 0.64914 0.89092 0.80932 0.92293 0.14603 0.12167 0.21754 1.17438 0.81401 0.75013 0.56438 0.89026 0.88176 0.84420 0.15860 0.09183 0.21575 1.17441 0.81416 0.75290 0.53178 0.87758 0.89075 0.83913 0.03572 0.18013 0.15986 1.17441 0.81415 0.75397 0.53523 0.89321 0.88209 0.83015 0.14699 0.10669 0.11193 0.51091 0.24262 0.51393 0.28830 0.50964 0.23516 0.51504 0.27936 0.51309 0.25985 0.51079 0.26668 0.51301 0.26633 0.48993 0.18394 0.51614 0.26151 0.51582 0.26603 0.51612 0.22593 0.51533 0.26096 0.51464 0.26301 0.51638 0.25045 0.51619 0.25457 0.51622 0.25655 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 N N 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 -0.451260 -0.120752 -0.278953 -0.459700 -0.434565 0.265805 -0.547186 0.277176 0.201136 -0.428664 -0.385817 -0.482284 -0.385300 -0.256400 -0.248826 0.246468 0.197768 0.255204 0.205601 0.227064 0.222533 0.220668 0.326129 0.222357 0.218148 0.257945 0.223708 0.222350 0.233171 0.229243 0.227235 0.00000 5.01902284e-01 8.36198883e-01 3.73479307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2757 2.1254 0.9493 2.6544 -88.4758 -86.3858 -87.2689 -7.0847 -0.5711 -1.7316 -1.0990 0.9911 0.1079 -7.0847 -0.5711 -1.7316 41.9912 33.6718 24.3747 27.3070 41.5652 30.1151 4.8784 10.6566 2.9636 -5.0500 -2546.3589 -1174.8617 -481.7063 -122.1560 118.4037 -82.9870 78.1194 124.3116 92.5994 -639.3735 -525.9142 -271.5996 22.0117 21.1941 -26.3871 0 -613.6458755 4.824E-9 2.726E-5 -0.8170809,0.736842,0.0802389,-5.2672657,-0.4245794,-1.2874322 C01 [X(C13H16N2)] 0.5019023 0.8361989 0.3734793 @ -0.000051156 0.000047570 0.000057283 -0.000051090 0.000063535 0.000044988 0.000092662 0.000084819 -0.000009068 -0.000015069 -0.000014709 0.000011621 -0.000018653 -0.000012271 -0.000003404 -0.000054826 -0.000031457 0.000010513 -0.000001097 -0.000005877 -0.000009168 0.000012179 -0.000000355 0.000006553 0.000001195 -0.000059431 -0.000071057 0.000005150 -0.000001522 0.000011248 0.000068789 0.000002849 -0.000018642 0.000023234 -0.000076173 -0.000026061 0.000001448 -0.000021879 0.000011409 0.000000924 0.000010949 0.000013151 0.000002397 -0.000008382 0.000006556 -0.000017837 0.000001428 -0.000001671 -0.000007411 0.000003035 -0.000020164 -0.000014118 0.000005399 -0.000024903 -0.000009249 -0.000013990 -0.000017088 0.000006809 -0.000003943 -0.000016914 -0.000009583 -0.000014070 -0.000016647 -0.000004452 -0.000023271 -0.000007489 0.000033634 0.000006570 0.000000918 -0.000005954 0.000020495 0.000015140 -0.000002567 0.000013875 0.000019444 0.000006393 0.000011818 0.000005295 -0.000008699 0.000008203 -0.000004771 -0.000010221 0.000030747 -0.000007196 -0.000000748 -0.000014221 0.000005098 0.000017381 0.000000855 0.000017905 0.000010531 -0.000010595 0.000017123 184.15249999999997 AuxInfo=1/0/N:15,14,5,13,7,10,4,11,12,8,6,3,9,1,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,13.3,15.2/rA:31NN2CCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s2s3;s6;s1;s2s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s7;s7;s1;s11;s11;s10;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005419 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,5,13,7,10,4,11,12,8,6,3,9,1,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,13.3,15.2/rA:31NN2CCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s2s3;s6;s1;s2s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s7;s7;s1;s11;s11;s10;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14682.inp" -scrdir="/scratch/" chk=000005419-Freq.chk nprocshared=12 mem=21GB #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 000005419 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 14 14 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 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 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 2 2 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 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| 0.000264 0.000070 0.098576 0.030490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.078636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.3549793894 182 424 182 54 54 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 31 31 31 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,5,13,7,10,4,11,12,8,6,3,9,1,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,13.3,15.2/rA:31NN2CCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s2s3;s6;s1;s2s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s7;s7;s1;s11;s11;s10;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298335 0.000000 2.557188 2.511295 0.000000 3.764821 2.921935 1.549472 0.000000 4.091458 3.548006 2.535725 1.542777 0.000000 2.893457 3.783768 1.534225 2.555206 2.926764 0.000000 4.515766 4.678701 3.030464 2.540515 1.544187 2.580941 0.000000 3.835089 4.635186 2.580249 2.905677 2.572477 1.424449 1.527912 0.000000 1.397383 1.320343 1.533813 2.524458 3.142715 2.552099 3.900908 3.527424 0.000000 3.165191 4.577484 2.552650 3.846008 4.345518 1.420641 3.870624 2.453626 3.279993 0.000000 1.479625 2.477675 3.817882 4.789749 5.001614 4.342128 5.638126 5.164386 2.354945 4.618673 0.000000 2.355743 1.505364 3.758114 4.357871 4.738475 4.767351 5.759689 5.605837 2.266866 5.328853 1.578338 0.000000 4.724661 5.911625 3.869244 4.311210 3.878136 2.447890 2.543658 1.419290 4.725352 2.801191 6.039651 6.731537 0.000000 4.216214 5.873605 3.863482 4.998406 5.228690 2.470291 4.378450 2.852232 4.555411 1.410931 5.593116 6.510766 2.440647 0.000000 4.893495 6.444213 4.380319 5.186182 5.038093 2.846536 3.855322 2.470892 5.154040 2.439281 6.234375 7.132586 1.410492 1.414890 0.000000 3.080752 2.906743 1.109339 2.172702 3.481873 2.152531 3.953926 3.382500 2.122640 2.688867 4.292608 4.141881 4.544022 4.067540 4.829361 0.000000 4.666726 3.917555 2.183169 1.108276 2.182988 2.879098 2.762131 3.118364 3.467715 4.055342 5.794717 5.385841 4.400408 5.111382 5.254773 2.429794 0.000000 4.010100 2.504026 2.167727 1.102802 2.188499 3.489382 3.502239 3.964500 2.635161 4.685794 4.765945 3.981337 5.380333 5.934685 6.224375 2.545015 1.794832 0.000000 5.101228 4.228068 3.501122 2.188752 1.105955 3.979015 2.180615 3.502769 4.076895 5.398940 5.880155 5.424415 4.706818 6.247547 5.957054 4.332132 2.553784 2.507090 0.000000 3.545494 3.046378 2.745942 2.168605 1.107109 3.203796 2.191986 2.975171 2.774318 4.540261 4.221652 3.989999 4.214141 5.437200 5.299885 3.791116 3.088905 2.519524 1.776914 0.000000 5.473600 5.480940 3.633714 2.913646 2.174516 3.189613 1.110598 2.147000 4.743738 4.387794 6.652139 6.683254 2.893103 4.801068 4.190557 4.368525 2.705193 3.871612 2.414508 3.083873 0.000000 4.959869 5.270323 3.940292 3.496533 2.193122 3.387985 1.107606 2.167226 4.545804 4.567735 5.936460 6.166697 2.735580 4.868151 4.113609 4.939126 3.821738 4.348213 2.597564 2.461874 1.770404 0.000000 1.018385 3.243217 2.809016 4.114966 4.303194 2.572966 4.368390 3.423620 2.136292 2.565751 2.221128 3.347238 4.056643 3.388212 4.052774 3.360041 4.903881 4.589347 5.378071 3.849669 5.320211 4.744226 0.000000 2.149843 3.286325 4.549727 5.675310 6.021912 5.005929 6.590087 5.954050 3.158761 5.000314 1.105361 2.246394 6.722035 5.908674 6.710937 4.827856 6.619356 5.639036 6.929077 5.295873 7.582860 6.918884 2.688674 0.000000 2.147846 3.183994 4.444909 5.266497 5.154326 4.773731 5.699615 5.332789 3.061712 5.128795 1.108525 2.245453 6.094310 5.928467 6.367298 5.100058 6.314169 5.305079 5.983383 4.232175 6.777447 5.788612 2.599030 1.794420 0.000000 3.093146 4.448651 2.731233 4.186369 4.964034 2.174596 4.750490 3.443303 3.246698 1.097613 4.451840 5.114029 3.898630 2.174253 3.433999 2.490186 4.413071 4.841207 6.009838 5.102247 5.264992 5.512587 2.662779 4.640935 5.149327 0.000000 3.181866 2.147039 4.479866 4.795262 4.913642 5.471578 6.031991 6.106815 3.055716 6.179148 2.242359 1.104441 7.240496 7.307273 7.779327 4.998179 5.868097 4.331164 5.441388 4.029600 6.975367 6.295376 4.104863 2.961076 2.419688 6.083380 0.000000 3.063627 2.138096 4.379432 5.037687 5.638036 5.481399 6.695076 6.468575 2.976876 5.891083 2.233913 1.106193 7.597219 7.120071 7.890360 4.509034 5.981298 4.541810 6.294664 4.983681 7.562987 7.183203 4.043560 2.408277 3.037645 5.483734 1.783599 0.000000 5.609032 6.688013 4.749396 4.932788 4.219605 3.438868 2.721198 2.172674 5.582065 3.898966 6.837401 7.501125 1.097803 3.434433 2.172972 5.492500 4.974599 5.995544 4.865778 4.575008 2.890835 2.553887 4.964329 7.578981 6.763055 4.996346 7.895506 8.429665 0.000000 4.827043 6.618170 4.731049 5.966950 6.293425 3.459864 5.473753 3.947844 5.315346 2.178677 6.117454 7.137089 3.437777 1.095709 2.184805 4.770067 6.055133 6.853221 7.321995 6.469595 5.867997 5.946099 3.968084 6.251086 6.490587 2.504995 7.996078 7.642870 4.344753 0.000000 5.853387 7.504128 5.476108 6.247845 6.010410 3.942311 4.721290 3.459776 6.212802 3.436234 7.133391 8.125090 2.178234 2.183513 1.095812 5.904171 6.273492 7.298480 6.877892 6.262042 4.967281 4.823618 4.951968 7.553698 7.188285 4.344468 8.750855 8.887236 2.502881 2.523085 0.000000 C13H16N2 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 0 184.15249999999997 AuxInfo=1/0/N:15,14,5,13,7,10,4,11,12,8,6,3,9,1,2/CRV:1.3,2.3,4.3,6.3,10.3,11.3,13.3,15.2/rA:31NN2CCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s2s3;s6;s1;s2s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s7;s7;s1;s11;s11;s10;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9868552 0.4715487 0.3702220 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= 7503 NPrTT= 38038 LenC2= 7089 LenP2D= 24119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.403899856597 -613.451105361387 -0.047205504790 -613.570357735275 -0.119252373888 -613.070719748790 0.499637986486 -613.590005964379 -0.519286215590 -613.644784733229 -0.054778768849 -613.645680615116 -0.000895881887 -613.645916072829 -0.000235457713 -613.645927495086 -0.000011422257 -613.645921733703 0.000005761383 -613.645921635020 0.000000098683 -613.645921970999 -0.000000335978 -613.645922072484 -0.000000101486 -613.645922107174 -0.000000034690 -613.645922107939 -0.000000000765 -613.645922107966 -0.000000000027 -613.645922107963 0.000000000003 -613.645922108 17 6.104475469075e+02 -3.376374141130e+03 1.176925692725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141855247. IVT= 121564 IEndB= 121564 NGot= 2818572288 MDV= 2679781194 LenX= 2679781194 LenY= 2679747629 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742790. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 2.44D+02 7.31D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 6.48D+01 2.21D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 1.74D-01 3.99D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 4.16D-05 4.92D-04. 52 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 5.45D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 8.59D-13 6.38D-08. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 4.29D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.830 -12.317 150.488 -11.257 -5.624 109.246 285.936 -39.528 281.415 -39.475 -17.899 200.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.800S 2017-04-14T04:28:44.000+02:00 -14.00443 -13.95654 -9.95343 -9.93028 -9.91350 -9.91318 -9.91284 -9.91219 -9.90609 -9.90577 -9.90394 -9.90250 -9.89598 -9.88550 -9.88317 -0.88737 -0.78636 -0.76640 -0.73570 -0.70526 -0.66865 -0.66597 -0.64086 -0.57448 -0.55661 -0.54278 -0.54045 -0.51027 -0.49165 -0.45863 -0.44406 -0.42367 -0.41845 -0.40941 -0.39466 -0.38251 -0.37559 -0.36299 -0.35760 -0.34226 -0.33664 -0.33357 -0.33057 -0.32852 -0.30659 -0.30259 -0.29019 -0.28009 -0.26648 -0.26311 -0.22281 -0.21505 -0.19536 -0.16635 -0.04159 -0.03516 0.00378 0.06925 0.08713 0.09274 0.09826 0.10764 0.10941 0.11700 0.11907 0.12227 0.12706 0.13440 0.14500 0.15481 0.15735 0.16316 0.16799 0.17307 0.18278 0.19437 0.19798 0.20974 0.21084 0.22240 0.22846 0.23289 0.23421 0.24026 0.25064 0.25670 0.26253 0.27183 0.27672 0.28457 0.29979 0.30807 0.31842 0.32416 0.32958 0.33547 0.34130 0.35555 0.35962 0.36763 0.37304 0.37802 0.38693 0.38884 0.39698 0.40289 0.41782 0.42269 0.42653 0.43362 0.44359 0.45052 0.46182 0.47196 0.47495 0.50165 0.51729 0.52789 0.53952 0.55331 0.56486 0.57289 0.58415 0.60432 0.61220 0.62423 0.63483 0.64507 0.69010 0.72695 0.73613 0.74627 0.77794 0.79377 0.81397 0.88489 0.90142 0.90754 0.91502 0.93506 0.94001 0.94822 0.96820 0.98970 1.00766 1.01682 1.03198 1.06345 1.08776 1.09399 1.09926 1.11543 1.13357 1.15795 1.17229 1.18810 1.20350 1.21950 1.24325 1.29066 1.33060 1.36530 1.37798 1.47070 1.48077 1.50666 1.57408 22.32826 22.50871 22.53120 22.55894 22.58181 22.58507 22.62107 22.64873 22.68123 22.69914 22.71133 22.71543 22.79499 31.50180 31.60684 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 N N 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 -0.451242 -0.120705 -0.278969 -0.459721 -0.434566 0.265865 -0.547227 0.277006 0.201158 -0.428653 -0.385859 -0.482313 -0.385340 -0.256451 -0.248773 0.246420 0.197815 0.255182 0.205603 0.227083 0.222585 0.220700 0.326147 0.222356 0.218179 0.257941 0.223729 0.222348 0.233198 0.229271 0.227233 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 N N C C C C C C C C C C C C C -0.125096 -0.120705 -0.032549 -0.006725 -0.001880 0.265865 -0.103942 0.277006 0.201158 -0.170712 0.054677 -0.036236 -0.152142 -0.027181 -0.021540 0.00000 5.35373152e-01 -6.67174559e-01 -5.99142841e-01 1.71830442e+02 -1.23171363e+01 1.50487545e+02 -1.12571205e+01 -5.62387771e+00 1.09246238e+02 -10.8212 -7.0499 -0.0008 -0.0007 -0.0006 11.9964 23.7991 60.8300 78.3008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6047 60.7562 78.2765 88.8238 144.5539 170.4676 227.1162 273.8561 292.1550 327.0353 367.4768 420.8502 428.8359 460.0976 478.1028 534.2472 571.1707 592.8867 620.9761 705.5294 723.2258 733.1293 753.0371 791.1578 814.6772 826.3094 859.2793 877.9932 888.9861 892.4188 934.4579 938.4065 957.5439 981.2757 988.0889 1005.0824 1035.5836 1044.4235 1068.0316 1079.4335 1101.9565 1113.1343 1149.5183 1158.6292 1166.5155 1174.7978 1198.2359 1209.0461 1212.2237 1231.7518 1235.2522 1257.0334 1270.9267 1277.6505 1300.8129 1313.1422 1336.5088 1350.5017 1355.6428 1378.4334 1436.2329 1437.1594 1451.3201 1462.3412 1469.7782 1475.9674 1487.1630 1503.8719 1576.7797 1588.4674 1609.8583 2956.2107 2966.4511 2972.0159 2991.5972 2995.5078 2997.1446 3016.2009 3023.9738 3052.4158 3055.4059 3077.7277 3109.3218 3113.3776 3135.5118 3158.0415 3589.2525 4.3543 3.7128 3.9122 2.1148 2.9451 2.7160 3.6679 2.9749 4.3099 2.5181 3.3275 1.2263 2.7390 3.4596 3.7299 3.7972 3.6706 2.7003 4.4084 3.2906 4.2598 4.3826 1.4228 2.9105 2.8252 1.3120 1.7581 1.9031 1.6589 4.0287 2.8145 4.3725 1.4061 3.3310 1.3165 2.4304 2.5411 3.0437 1.9358 1.6792 1.8041 1.8035 1.2691 1.2781 1.1458 1.0741 2.0022 1.3622 1.4603 1.5983 1.5489 1.3546 1.4419 1.3443 1.4863 1.5537 1.5406 1.3938 1.5916 5.7670 2.2194 2.2681 1.1367 1.0952 1.1052 1.0887 2.3465 1.1265 6.7936 6.7229 6.3057 1.0637 1.0615 1.0800 1.0660 1.0669 1.0658 1.0923 1.0982 1.1017 1.1057 1.0983 1.0865 1.0892 1.0924 1.1004 1.0798 0.0012 0.0081 0.0141 0.0098 0.0363 0.0465 0.1115 0.1315 0.2167 0.1587 0.2647 0.1280 0.2968 0.4315 0.5023 0.6386 0.7055 0.5592 1.0016 0.9651 1.3128 1.3879 0.4754 1.0734 1.1048 0.5278 0.7648 0.8643 0.7724 1.8904 1.4480 2.2686 0.7596 1.8898 0.7573 1.4466 1.6056 1.9562 1.3010 1.1528 1.2907 1.3167 0.9880 1.0109 0.9186 0.8734 1.6937 1.1732 1.2643 1.4287 1.3925 1.2611 1.3723 1.2929 1.4818 1.5785 1.6213 1.4977 1.7233 6.4561 2.6974 2.7600 1.4106 1.3798 1.4066 1.3974 3.0576 1.5011 9.9515 9.9946 9.6285 5.4771 5.5037 5.6203 5.6212 5.6404 5.6406 5.8550 5.9170 6.0479 6.0816 6.1297 6.1889 6.2206 6.3275 6.4659 8.1958 3.1695 0.3907 0.4877 1.2741 2.1780 0.7310 13.6614 11.3579 3.7050 0.3767 2.2658 96.4234 5.1392 1.4247 2.4523 0.8955 6.6916 0.1211 1.0862 0.5252 1.6304 1.3814 55.0223 22.2146 7.4548 2.0012 2.7027 3.4232 8.5108 4.5324 6.0770 16.5218 3.8798 5.8268 0.1576 10.2186 5.5087 2.2257 5.7393 1.7046 0.1601 3.9577 2.1505 0.9950 2.4077 0.4166 0.8608 1.7529 1.7120 18.0969 2.9046 1.6630 53.3913 23.7362 2.9906 1.5758 0.4050 3.4162 0.0718 1.4576 63.2725 30.2746 7.8285 24.4407 0.5886 9.0674 23.1623 11.6307 131.7172 2.0032 1.4544 28.7776 68.9471 10.7593 20.6525 54.1109 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