Gaussian 09 GINC-KIMIK2027 CBGUSER 000208198 EM64L-G09RevD.01 10-Nov-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 212.16259999999988 0 1 AuxInfo=1/0/N:10,11,12,4,5,17,15,16,13,14,8,9,7,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:35ONN2CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s1s7;s7;s4;s5;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17086.inp" -scrdir="/scratch/" chk=000208198.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 000208198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 8 4 5 6 6 7 10 18 19 11 20 21 8 9 12 13 14 22 23 24 25 26 27 28 29 30 15 31 16 32 17 33 17 34 35 1.4229 1.4147 1.496 1.5 1.398 1.3365 1.4251 1.5258 1.1126 1.1177 1.5265 1.1121 1.1166 1.3795 1.4614 1.4647 1.4054 1.4069 1.1004 1.0946 1.0964 1.0995 1.096 1.0961 1.1028 1.103 1.1022 1.3975 1.0874 1.3957 1.0918 1.3979 1.0883 1.3995 1.0887 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 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 6 4 4 5 6 2 2 2 10 10 18 2 2 2 11 11 20 1 1 2 3 3 8 1 1 7 7 7 13 4 4 4 22 22 23 5 5 5 25 25 26 8 8 8 28 28 29 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 6 7 10 18 19 18 19 19 11 20 21 20 21 21 2 3 3 8 9 9 7 12 12 13 14 14 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 104.4027 115.9033 114.7285 115.8687 105.924 114.4043 106.9769 107.3235 110.853 109.9744 106.9731 109.4786 111.2502 108.9691 110.6472 109.5207 106.9183 115.5517 112.2202 131.8655 109.0495 121.0075 129.9417 108.3993 114.3682 137.224 120.364 120.0189 119.617 111.1975 112.5489 110.9075 107.6584 106.749 107.5139 111.2144 112.2858 110.76 107.0889 107.5701 107.7017 111.2501 111.4212 111.6409 107.3922 107.8615 107.052 119.9677 120.1991 119.8281 120.0046 119.4561 120.5379 120.2839 119.7649 119.9509 120.26 119.7991 119.9409 119.8624 120.1022 120.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 7 7 6 6 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 9 9 3 3 8 8 1 1 1 7 7 7 7 7 14 14 7 7 13 13 9 9 31 31 9 9 32 32 13 13 33 33 14 14 34 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 3 7 12 10 18 19 10 18 19 11 20 21 11 20 21 1 3 1 3 1 2 8 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 12 1 12 13 14 13 14 28 29 30 28 29 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -173.2369 0.6825 -0.4678 178.6592 -70.3828 52.7938 167.31 68.8767 -167.9468 -53.4305 -73.0683 49.5373 167.1723 148.1404 -89.2541 28.3809 -163.9651 23.6013 -24.6912 162.8753 -0.6077 172.0193 0.2901 -179.3384 -61.6727 59.2123 179.7051 177.2672 -61.8479 58.645 59.1789 -179.9361 -59.4433 -51.4941 68.4893 -171.0611 -174.4581 -54.4747 65.9749 67.9263 -172.0903 -51.6407 0.1286 -178.7004 179.7133 0.8844 -150.329 29.8147 30.129 -149.7273 -144.5135 -24.7063 94.9333 34.2667 154.0738 -86.2866 -179.145 1.6802 0.7119 -178.4629 179.1946 -1.2314 -0.6628 178.9112 -0.2388 179.9723 178.9391 -0.8498 0.1397 -179.9357 -179.4296 0.4951 -0.2873 179.939 179.5011 -0.2726 0.337 -179.8891 -179.5876 0.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8579 LenP2D= 27768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.49D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00245 0.00335 0.00416 0.00426 0.00627 0.00755 0.01404 0.01659 0.01794 0.01932 0.02024 0.02051 0.02097 0.02104 0.02110 0.02119 0.02125 0.02126 0.02150 0.03578 0.03791 0.04140 0.04312 0.05388 0.05471 0.05581 0.05597 0.05703 0.05707 0.07355 0.07693 0.09094 0.09558 0.12836 0.13150 0.15440 0.15695 0.15865 0.15929 0.15992 0.16000 0.16000 0.16010 0.16015 0.16045 0.16085 0.16136 0.16311 0.16539 0.21189 0.21922 0.21978 0.22112 0.22483 0.23413 0.24701 0.24900 0.25494 0.26022 0.26676 0.27679 0.29306 0.29772 0.30723 0.31784 0.32222 0.32398 0.32668 0.32986 0.33356 0.33433 0.33657 0.33695 0.33744 0.34097 0.34214 0.34245 0.34318 0.34606 0.34904 0.34972 0.35032 0.35084 0.35647 0.36932 0.37226 0.38457 0.39624 0.41469 0.41618 0.43171 0.45033 0.45426 0.45894 0.46472 0.47815 0.49792 0.55800 RFO step: Lambda=-2.47233968D-08. 1 2 0.00115921 0.00000073 0.00000067 0.00000048 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.68228 2.72241 2.79632 2.79130 2.58643 2.51716 2.70765 2.91744 2.09076 2.08685 2.92020 2.09094 2.08609 2.62467 2.78123 2.82411 2.69080 2.69045 2.08487 2.08890 2.08976 2.08545 2.08847 2.08992 2.08769 2.08474 2.09304 2.66613 2.06772 2.66367 2.06770 2.67311 2.07149 2.67460 2.07139 2.07072 1.81660 2.09855 2.06196 2.12263 1.83489 1.97075 1.87814 1.88686 1.93003 1.91248 1.88296 1.97563 1.87629 1.89784 1.92325 1.91521 1.87240 2.05328 1.98365 2.24625 1.91941 2.09278 2.27098 1.87022 2.01335 2.39942 2.14264 2.07424 2.06628 1.92005 1.94305 1.92546 1.89664 1.89011 1.88731 1.92770 1.94034 1.92618 1.89059 1.89065 1.88697 1.93861 1.91532 1.96456 1.88389 1.88037 1.87828 2.10624 2.09919 2.07755 2.10793 2.05961 2.11565 2.10218 2.08727 2.09371 2.10130 2.08873 2.09315 2.08232 2.09946 2.10139 -3.13645 0.00144 -0.00369 3.12078 -1.62831 0.50655 2.53607 1.50404 -2.64429 -0.61477 -1.57497 0.55316 2.57498 1.57620 -2.57886 -0.55704 3.11512 -0.02214 -0.03586 3.11007 0.00133 3.13872 -0.00376 -3.13935 -1.07818 1.02538 3.12083 3.09949 -1.08013 1.01531 1.02606 3.12963 -1.05812 -1.08652 1.01277 3.10650 3.09504 -1.08886 1.00488 1.03700 3.13628 -1.05317 0.00469 -3.11400 3.13948 0.02079 -2.95866 0.17563 0.19031 -2.95859 -2.38587 -0.30417 1.78710 0.73151 2.81321 -1.37871 -3.13253 0.03127 0.01633 -3.10306 3.13388 -0.00992 -0.01470 3.12469 -0.00652 -3.13951 3.11314 -0.01985 0.00322 -3.13921 -3.13609 0.00466 -0.00526 -3.13958 3.12769 -0.00663 0.00691 3.14122 -3.13384 0.00047 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 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 -0.00003 0.00005 0.00000 -0.00002 -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 -0.00001 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 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00007 0.00000 0.00010 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00006 -0.00009 -0.00023 -0.00021 -0.00022 0.00014 0.00016 0.00016 -0.00037 -0.00033 -0.00033 -0.00075 -0.00072 -0.00072 -0.00008 -0.00023 0.00030 0.00015 -0.00004 0.00009 0.00000 -0.00013 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00007 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 0.00003 0.00008 0.00018 0.00023 0.00147 0.00124 0.00131 0.00108 -0.00122 -0.00130 -0.00124 -0.00128 -0.00136 -0.00130 -0.00006 0.00014 0.00017 0.00037 0.00005 0.00003 -0.00016 -0.00019 -0.00006 0.00003 -0.00027 -0.00018 0.00006 0.00003 0.00008 0.00005 -0.00005 0.00004 -0.00013 -0.00005 0.00005 -0.00004 0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00007 -0.00010 -0.00002 0.00004 -0.00002 -0.00007 0.00005 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00011 0.00019 0.00005 -0.00002 -0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00006 0.00002 0.00008 -0.00011 -0.00002 0.00008 -0.00006 -0.00007 0.00005 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00012 -0.00011 0.00030 0.00002 -0.00002 -0.00008 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00011 0.00002 -0.00014 -0.00016 0.00035 0.00037 0.00036 0.00000 0.00003 0.00001 -0.00053 -0.00052 -0.00050 -0.00017 -0.00016 -0.00015 0.00000 0.00011 -0.00035 -0.00024 0.00010 0.00000 -0.00019 -0.00022 0.00006 0.00008 0.00007 0.00004 0.00005 0.00005 0.00002 0.00004 0.00003 0.00011 0.00009 0.00012 0.00010 0.00008 0.00010 0.00011 0.00009 0.00012 0.00021 0.00023 0.00024 0.00026 0.00160 0.00161 0.00157 0.00157 -0.00116 -0.00127 -0.00126 -0.00118 -0.00130 -0.00129 0.00007 0.00035 0.00006 0.00034 -0.00003 -0.00025 -0.00002 -0.00024 -0.00004 0.00001 -0.00032 -0.00026 -0.00004 -0.00007 0.00019 0.00016 -0.00002 0.00003 -0.00007 -0.00003 0.00006 0.00002 0.00009 0.00004 2.68229 2.72237 2.79630 2.79132 2.58646 2.51717 2.70765 2.91745 2.09077 2.08685 2.92021 2.09094 2.08611 2.62464 2.78119 2.82411 2.69078 2.69045 2.08486 2.08889 2.08975 2.08544 2.08845 2.08992 2.08762 2.08473 2.09310 2.66612 2.06774 2.66367 2.06770 2.67311 2.07149 2.67460 2.07138 2.07072 1.81663 2.09859 2.06197 2.12259 1.83488 1.97076 1.87815 1.88682 1.93004 1.91249 1.88296 1.97561 1.87631 1.89786 1.92325 1.91519 1.87240 2.05324 1.98362 2.24632 1.91943 2.09286 2.27087 1.87020 2.01343 2.39936 2.14256 2.07429 2.06631 1.92006 1.94303 1.92546 1.89665 1.89010 1.88731 1.92768 1.94032 1.92619 1.89059 1.89065 1.88700 1.93849 1.91521 1.96485 1.88391 1.88035 1.87820 2.10622 2.09918 2.07757 2.10792 2.05961 2.11565 2.10218 2.08727 2.09370 2.10129 2.08873 2.09316 2.08233 2.09945 2.10139 -3.13634 0.00146 -0.00382 3.12062 -1.62796 0.50693 2.53643 1.50404 -2.64426 -0.61476 -1.57549 0.55264 2.57447 1.57604 -2.57902 -0.55718 3.11512 -0.02203 -0.03621 3.10983 0.00143 3.13872 -0.00396 -3.13957 -1.07812 1.02546 3.12090 3.09954 -1.08007 1.01537 1.02609 3.12966 -1.05808 -1.08641 1.01286 3.10662 3.09514 -1.08878 1.00498 1.03711 3.13637 -1.05305 0.00490 -3.11377 3.13972 0.02105 -2.95706 0.17724 0.19187 -2.95701 -2.38703 -0.30545 1.78584 0.73032 2.81190 -1.38000 -3.13246 0.03161 0.01639 -3.10272 3.13385 -0.01017 -0.01472 3.12445 -0.00657 -3.13950 3.11282 -0.02011 0.00318 -3.13928 -3.13591 0.00482 -0.00528 -3.13956 3.12762 -0.00666 0.00697 3.14124 -3.13376 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.005142 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.625876e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 8 4 5 6 6 7 10 18 19 11 20 21 8 9 12 13 14 22 23 24 25 26 27 28 29 30 15 31 16 32 17 33 17 34 35 1.4194 1.4406 1.4797 1.4771 1.3687 1.332 1.4328 1.5438 1.1064 1.1043 1.5453 1.1065 1.1039 1.3889 1.4718 1.4945 1.4239 1.4237 1.1033 1.1054 1.1059 1.1036 1.1052 1.1059 1.1048 1.1032 1.1076 1.4109 1.0942 1.4096 1.0942 1.4145 1.0962 1.4153 1.0961 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 6 2 2 2 10 10 18 2 2 2 11 11 20 1 1 2 3 3 8 1 1 7 7 7 13 4 4 4 22 22 23 5 5 5 25 25 26 8 8 8 28 28 29 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 6 7 10 18 19 18 19 19 11 20 21 20 21 21 2 3 3 8 9 9 7 12 12 13 14 14 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 104.0837 120.2382 118.1416 121.618 105.1313 112.9156 107.6095 108.1092 110.5827 109.577 107.8855 113.1951 107.5033 108.738 110.1939 109.7335 107.2809 117.6443 113.6546 128.7007 109.9741 119.9074 130.1173 107.1557 115.3567 137.4769 122.7641 118.8453 118.3893 110.011 111.3283 110.321 108.6692 108.2954 108.1347 110.4493 111.1733 110.3621 108.3226 108.3263 108.1155 111.0741 109.7399 112.5607 107.9388 107.7373 107.6178 120.6785 120.2746 119.0349 120.7755 118.0067 121.2176 120.4458 119.5919 119.9605 120.3958 119.6753 119.9288 119.308 120.29 120.4007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 7 7 6 6 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 9 9 3 3 8 8 1 1 1 7 7 7 7 7 14 14 7 7 13 13 9 9 31 31 9 9 32 32 13 13 33 33 14 14 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 3 7 12 10 18 19 10 18 19 11 20 21 11 20 21 1 3 1 3 1 2 8 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 12 1 12 13 14 13 14 28 29 30 28 29 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -179.7054 0.0827 -0.2113 178.8074 -93.2951 29.0232 145.3063 86.175 -151.5067 -35.2236 -90.239 31.6935 147.5354 90.3098 -147.7577 -31.9159 178.483 -1.2683 -2.0546 178.1941 0.076 179.8356 -0.2157 -179.8718 -61.7752 58.7501 178.8101 177.588 -61.8868 58.1732 58.7892 179.3144 -60.6256 -62.253 58.0272 177.9893 177.3329 -62.3869 57.5753 59.4156 179.6958 -60.3421 0.2689 -178.4189 179.8791 1.1913 -169.5188 10.0627 10.9038 -169.5147 -136.7002 -17.4278 102.3932 41.9124 161.1848 -78.9942 -179.4808 1.7914 0.9358 -177.792 179.5578 -0.5687 -0.8422 179.0313 -0.3737 -179.8808 178.3696 -1.1374 0.1845 -179.8636 -179.6849 0.267 -0.3015 -179.8849 179.2037 -0.3798 0.3957 179.9787 -179.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:10,11,12,4,5,17,15,16,13,14,8,9,7,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:35ONN2CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s1s7;s7;s4;s5;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386389 0.000000 2.291117 2.496906 0.000000 3.715320 1.495990 2.976569 0.000000 2.725724 1.499992 3.748270 2.539397 0.000000 1.422880 1.397972 1.336525 2.437625 2.456448 0.000000 2.266282 3.586941 1.425126 4.338277 4.572905 2.205096 0.000000 1.414653 3.543168 2.284108 4.669754 4.115454 2.242137 1.379453 0.000000 3.702207 4.932787 2.512490 5.467502 6.007875 3.593849 1.461432 2.574340 0.000000 4.273126 2.540126 3.435896 1.525797 3.198455 3.101929 4.700447 5.098532 5.708363 0.000000 3.995818 2.471299 4.925776 3.137383 1.526522 3.686132 5.832334 5.387212 7.250456 4.054087 0.000000 2.420004 4.783166 3.742730 6.029487 5.050614 3.603697 2.648463 1.464697 3.395183 6.429454 6.256838 0.000000 4.445792 6.045540 3.739150 6.672184 6.941954 4.658631 2.487441 3.117478 1.405395 6.758095 8.269447 3.386181 0.000000 4.686790 5.405655 2.966583 5.655778 6.686496 4.235254 2.484422 3.759764 1.406886 5.972365 7.791902 4.689684 2.430793 0.000000 5.823690 7.311909 4.902406 7.815003 8.287141 5.946459 3.766502 4.493462 2.426959 7.857045 9.594620 4.661945 1.397469 2.798799 0.000000 6.007613 6.793013 4.342994 6.969364 8.073619 5.620812 3.763376 4.957790 2.427133 7.193455 9.186341 5.675287 2.799422 1.395653 2.420872 0.000000 6.488865 7.636215 5.148800 7.947557 8.787643 6.351710 4.265799 5.257250 2.804430 8.052143 10.005804 5.666467 2.424291 2.423797 1.397872 1.399452 0.000000 4.491620 2.108981 4.012466 1.112583 2.710664 3.342835 5.353753 5.578374 6.511793 2.185057 2.735564 6.876729 7.736866 6.651375 8.885469 7.960573 8.987616 0.000000 4.036757 2.117307 2.716353 1.117693 3.455248 2.638531 4.132100 4.738416 5.061534 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0.000000 2.522670 4.868650 4.358110 6.245530 4.932591 3.886180 3.487255 2.136382 4.431389 7.026047 5.160063 1.103199 4.460894 5.768629 5.783527 6.841153 6.856181 6.884588 6.354221 5.942373 4.264774 6.695798 7.192190 8.055194 4.379800 6.028469 5.615722 1.785579 0.000000 3.121796 5.416315 4.341092 6.655208 5.755272 4.246598 3.197224 2.174914 3.763636 7.106837 6.366173 1.107588 3.454097 5.177395 4.706544 6.082471 5.897183 7.492305 6.720533 6.648591 5.037179 6.522178 7.296619 8.121339 5.746154 7.206209 6.905803 1.786838 1.784222 0.000000 4.311671 6.205031 4.196725 7.063350 7.051020 4.841195 2.787643 2.882153 2.189912 7.457771 7.671962 2.654567 1.094190 3.444224 2.164774 3.916107 3.435614 8.032568 6.750583 7.944430 6.644410 6.683776 7.967372 8.274498 7.018197 8.252664 8.463349 2.288982 3.731612 2.558040 0.000000 4.621559 4.694977 2.470174 4.581034 6.122782 3.786562 2.667243 4.044545 2.165007 4.881459 6.810236 5.272235 3.429017 1.094182 3.915017 2.186963 3.449887 5.531999 3.780048 6.737533 6.391901 4.199850 5.837117 5.222975 6.524192 6.838649 7.879964 5.304564 6.104071 5.716365 4.339436 0.000000 6.642649 8.248099 5.947516 8.837296 9.281417 6.902648 4.711382 5.230080 3.452284 9.105024 9.904901 5.102279 2.172457 3.917168 1.096186 3.437595 2.179755 9.845335 8.321605 10.130015 8.985982 8.223499 9.756977 9.740761 9.251583 10.354373 10.774745 4.514046 6.145429 4.957553 2.483302 5.011098 0.000000 6.876072 7.209160 4.909297 7.038856 8.627092 6.235944 4.664339 5.975767 3.452462 7.168737 9.286115 6.864248 3.918453 2.172146 3.437228 1.096131 2.180077 7.964492 6.186398 9.242252 8.829966 6.387525 8.131223 7.344475 8.916147 9.299355 10.355954 6.601960 7.843842 7.141895 5.012176 2.519395 4.346246 0.000000 7.666760 8.668254 6.233970 8.848631 9.946809 7.461949 5.421060 6.425844 3.949941 9.008497 10.595469 6.803680 3.445330 3.445045 2.182953 2.184846 1.095778 9.839160 8.119685 10.688626 9.903955 8.124303 9.845071 9.380113 10.057203 10.811035 11.594178 6.303133 7.863571 6.856607 4.337945 4.359384 2.514684 2.516740 0.000000 0.8860055 0.2471821 0.2028716 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8595 LenP2D= 27809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.692368478585 -727.752899950091 -0.060531471506 -727.942610966080 -0.189711015989 -727.159480728054 0.783130238026 -727.934923942437 -0.775443214383 -728.026154226882 -0.091230284445 -728.026584159202 -0.000429932320 -728.026700143120 -0.000115983918 -728.026741045295 -0.000040902176 -728.026647519522 0.000093525773 -728.026646349588 0.000001169934 -728.026648007510 -0.000001657921 -728.026647996144 0.000000011366 -728.026648015042 -0.000000018897 -728.026648015589 -0.000000000548 -728.026648015721 -0.000000000132 -728.026648015745 -0.000000000024 -728.026648015737 0.000000000008 -728.026648016 18 7.247917958966e+02 -4.019973692674e+03 1.404183615053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.45214566e-01 3.00992393e-01 -4.16809627e-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 8 7 7 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 0.005345907 -0.003338058 0.002152149 -0.010164340 -0.007217139 -0.019053049 0.013100629 -0.005309540 0.005856411 -0.001921317 0.003945551 0.018482864 -0.003281340 0.008510085 0.002652723 -0.000194960 0.003538584 0.006273010 0.007747339 -0.002638852 0.001802643 -0.000147197 -0.000994880 0.001780841 0.011521336 0.004875718 -0.001142319 -0.005127147 -0.003996618 -0.005918628 0.004146359 0.002366707 0.002791753 -0.009040756 0.014568129 -0.007089993 -0.002223049 0.003925321 -0.003964548 0.005837595 -0.004774937 0.006259886 -0.005447520 0.004365786 -0.007577128 -0.001730250 -0.005537883 0.007394202 -0.010565169 -0.003031025 0.001134019 -0.004769746 -0.000015492 -0.002047346 0.005103496 0.002980362 -0.006127985 -0.001201218 -0.000332337 0.000950280 0.001775751 -0.009758277 0.005031321 -0.003064405 0.001293933 0.000187836 0.005672724 0.001922767 -0.004047250 0.002283662 -0.004692505 0.003220639 -0.003081924 0.001850333 0.001266176 0.003533830 -0.004722861 0.000867648 0.004385993 0.002576969 -0.003750209 -0.001730018 -0.000574470 -0.000669196 0.001092116 -0.000850929 0.000975504 -0.001530195 0.001565978 -0.004187687 0.001792627 0.002242562 -0.004166093 0.002354825 0.000262110 0.000317322 -0.003524351 0.001257374 -0.003760767 -0.001555660 -0.002698522 0.003839250 -0.005393626 -0.001563941 0.000265721 0.019053049 0.005339864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.036782757400 -728.036894422577 -0.000111665178 -728.036894210349 0.000000212228 -728.037062349401 -0.000168139052 -728.037061519872 0.000000829529 -728.037062739986 -0.000001220113 -728.037062740678 -0.000000000692 -728.037062765210 -0.000000024532 -728.037062765542 -0.000000000332 -728.037062765667 -0.000000000125 -728.037062765674 -0.000000000007 -728.037062766 11 7.243666670426e+02 -4.011077582781e+03 1.400028323347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 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 -18.817750 -14.028451 -13.976531 -10.003582 -9.950345 -9.939524 -9.933974 -9.925444 -9.910258 -9.904529 -9.897779 -9.897048 -9.896097 -9.895469 -9.890849 -9.889173 -9.884508 -1.016977 -0.875012 -0.827695 -0.766099 -0.717985 -0.701345 -0.673709 -0.672134 -0.663081 -0.619091 -0.583456 -0.576514 -0.548141 -0.535022 -0.514733 -0.489030 -0.470683 -0.446961 -0.433804 -0.414041 -0.408853 -0.396338 -0.393674 -0.388589 -0.382882 -0.376271 -0.366599 -0.359814 -0.355439 -0.353496 -0.348383 -0.337232 -0.328786 -0.325316 -0.320539 -0.309307 -0.304379 -0.296314 -0.287868 -0.269528 -0.255073 -0.218727 -0.216024 -0.202637 -0.157492 -0.046448 -0.027030 0.004412 0.047886 0.061026 0.079132 0.087932 0.089975 0.094846 0.107521 0.110684 0.114296 0.121170 0.129446 0.140678 0.142891 0.145150 0.147825 0.148981 0.160603 0.164908 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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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85924 0.95572 0.90472 1.08609 1.11491 1.21098 0.28592 0.31490 0.43513 1.15907 0.83120 0.80978 0.70008 0.93517 1.01386 1.15827 0.02882 0.15638 0.33880 1.15973 0.83031 0.87638 0.77684 0.88509 1.07068 0.97639 -0.06252 0.31686 0.33226 1.17433 0.81427 0.73529 0.62885 0.96486 0.77985 0.88347 0.18748 0.04981 0.14233 1.17433 0.81428 0.73417 0.63087 0.82626 0.89004 0.91432 0.10373 0.12125 0.15078 1.17439 0.81419 0.78738 0.22236 0.90613 0.78038 0.84088 -0.05005 0.13331 0.18444 1.17431 0.81391 0.75358 0.45168 0.89868 0.85650 0.84566 -0.10395 0.08599 0.22154 1.17440 0.81397 0.76082 0.33314 0.68890 0.93596 0.90025 -0.01394 -0.01401 0.17581 1.17436 0.81381 0.75504 0.47136 0.90046 0.87245 0.82952 -0.12526 -0.05425 0.03323 1.17425 0.81437 0.72685 0.67703 0.93280 0.87715 0.89686 0.23718 0.14764 0.17865 1.17426 0.81436 0.72743 0.67378 0.91960 0.89502 0.89032 0.21820 0.17740 0.16619 1.17416 0.81433 0.72307 0.72121 0.94189 0.88047 0.92212 0.23684 0.17849 0.20996 1.17437 0.81399 0.74934 0.56309 0.91617 0.87055 0.82972 0.02935 0.21094 0.22240 1.17438 0.81399 0.75250 0.55989 0.94148 0.85963 0.81016 0.09248 0.17893 0.20963 1.17441 0.81412 0.75326 0.52753 0.92600 0.86124 0.81836 0.08380 0.11096 0.17895 1.17441 0.81411 0.75300 0.53534 0.91637 0.87052 0.81772 -0.03168 0.18248 0.20650 1.17442 0.81416 0.75436 0.52971 0.93296 0.85647 0.81306 0.13387 0.08670 0.15146 0.51602 0.27741 0.51111 0.24009 0.51541 0.27287 0.51283 0.24620 0.50807 0.23784 0.51051 0.28276 0.50911 0.27742 0.50939 0.25082 0.51025 0.27623 0.50901 0.27685 0.50651 0.24714 0.50612 0.24580 0.50679 0.25157 0.52011 0.24689 0.51219 0.21412 0.51679 0.26254 0.51666 0.26093 0.51638 0.25843 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.300032 -0.131419 -0.162022 -0.360545 -0.360024 0.206589 0.002090 0.244699 0.329287 -0.662778 -0.656565 -0.802538 -0.379921 -0.393077 -0.248619 -0.238784 -0.247185 0.206573 0.248796 0.211715 0.240969 0.254091 0.206724 0.213475 0.239793 0.213524 0.214146 0.246347 0.248075 0.241648 0.233001 0.273687 0.220676 0.222410 0.225197 0.00000 1.00627484e+00 3.61191074e-01 -1.54535689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5577 0.9181 -0.3928 2.7457 -83.7517 -96.0284 -101.9293 -3.2338 2.4116 -6.5774 10.1514 -2.1253 -8.0262 -3.2338 2.4116 -6.5774 -10.7287 2.8568 3.0231 -13.0800 -10.0459 3.0103 -7.0571 -0.8405 3.0788 11.7717 -4992.2833 -1362.1902 -439.1532 -4.1551 -57.1104 -37.6534 152.3440 -59.7026 178.4706 -1117.7574 -1007.7826 -290.3825 -7.7305 -26.7519 -15.8089 0 -728.0370628 6.945E-9 9.434E-6 7.5473464,-1.5800839,-5.9672625,-2.4042877,1.7929433,-4.8901214 C01 [X(C14H18N2O1)] 1.0062748 0.3611911 -0.1545357 @ -0.000012158 -0.000021320 0.000001600 0.000011652 -0.000001196 0.000023970 0.000001079 0.000006691 -0.000000309 -0.000000038 0.000003360 -0.000008473 -0.000004130 -0.000016252 -0.000005169 -0.000007071 -0.000004361 -0.000012339 -0.000008396 -0.000001869 0.000004807 0.000009758 0.000021037 0.000041914 0.000007510 0.000005951 -0.000013961 0.000000320 -0.000007579 -0.000001244 0.000006084 0.000008205 0.000002135 -0.000010824 -0.000008788 0.000010437 0.000005167 0.000005656 0.000002343 -0.000005778 0.000000023 0.000017975 0.000005221 0.000000286 -0.000000875 0.000000834 0.000005416 -0.000000861 0.000000624 0.000000253 -0.000001482 0.000004000 0.000000877 0.000006789 -0.000001789 0.000004889 0.000000229 0.000002026 0.000001004 0.000000083 0.000002830 0.000000659 -0.000003754 0.000000124 -0.000002133 0.000003114 -0.000003316 -0.000000404 0.000006766 -0.000003420 0.000002698 0.000001519 0.000001527 -0.000003367 -0.000001524 -0.000003573 -0.000000450 -0.000004016 -0.000001293 -0.000001863 -0.000000669 0.000025285 -0.000002564 -0.000014493 -0.000001579 -0.000019891 -0.000002798 -0.000016538 0.000024706 -0.000030471 -0.000004813 -0.000010795 -0.000012850 -0.000000599 0.000000831 -0.000007433 0.000000682 0.000002325 0.000000280 -0.000000259 0.000004626 0.000000123 0.000000848 0.000003337 -0.000001363 212.16259999999988 AuxInfo=1/0/N:10,11,12,4,5,17,15,16,13,14,8,9,7,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:35ONN2CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s1s7;s7;s4;s5;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000208198 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:10,11,12,4,5,17,15,16,13,14,8,9,7,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:35ONN2CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s1s7;s7;s4;s5;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2329.inp" -scrdir="/scratch/" chk=000208198-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 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 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 2 2 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 (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| 0.000149 0.000032 0.117304 0.029266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.188509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.6455301255 206 480 206 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:10,11,12,4,5,17,15,16,13,14,8,9,7,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:35ONN2CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s1s7;s7;s4;s5;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385529 0.000000 2.303508 2.434625 0.000000 3.740358 1.479747 2.911684 0.000000 2.801992 1.477095 3.759345 2.563769 0.000000 1.419401 1.368681 1.332025 2.444058 2.484921 0.000000 2.277046 3.545663 1.432826 4.295338 4.622843 2.196285 0.000000 1.440637 3.548933 2.311206 4.686962 4.215939 2.255063 1.388914 0.000000 3.726918 4.885636 2.514351 5.395651 6.058291 3.589405 1.471766 2.594129 0.000000 4.527983 2.520347 3.501485 1.543843 3.440687 3.268494 4.843867 5.352233 5.792088 0.000000 3.454983 2.523450 4.573196 3.417770 1.545301 3.354424 5.325034 4.809719 6.739902 4.630290 0.000000 2.480495 4.837507 3.798972 6.092212 5.207141 3.650004 2.687383 1.494454 3.440681 6.758365 5.629255 0.000000 4.520467 6.082137 3.826681 6.735257 7.115369 4.731981 2.542024 3.147530 1.423912 7.093424 7.763199 3.379055 0.000000 4.713352 5.287779 2.881331 5.412974 6.636430 4.179272 2.492974 3.822652 1.423725 5.708265 7.321010 4.825718 2.445869 0.000000 5.910777 7.332384 4.972735 7.834804 8.445088 6.011724 3.827847 4.552324 2.463337 8.110562 9.087996 4.711867 1.410854 2.821025 0.000000 6.058592 6.688274 4.288347 6.732912 8.045319 5.586906 3.795006 5.041517 2.463234 6.932333 8.713200 5.835163 2.822338 1.409555 2.442164 0.000000 6.572624 7.601645 5.167721 7.843485 8.862496 6.378000 4.325337 5.345808 2.854164 8.050494 9.518120 5.797369 2.452350 2.451293 1.414550 1.415337 0.000000 4.446134 2.098645 3.912073 1.106382 2.632882 3.295043 5.259102 5.529408 6.394694 2.192832 3.135487 6.867441 7.731933 6.398357 8.843161 7.705368 8.841008 0.000000 3.943825 2.103572 2.579766 1.104314 3.394336 2.565601 3.981996 4.625061 4.888160 2.178414 4.006116 6.082144 6.286255 4.699865 7.278597 5.963869 7.150899 1.787192 0.000000 3.789727 2.095045 4.475985 2.642077 1.106479 3.307616 5.473855 5.174193 6.867025 3.172012 2.189229 6.194784 7.969251 7.337444 9.270117 8.732612 9.617835 2.477055 3.667534 0.000000 2.434996 2.109042 3.930444 3.409234 1.103913 2.623264 4.509527 3.843087 5.969733 4.050105 2.181410 4.619280 6.861577 6.747155 8.237576 8.141569 8.811044 3.666068 4.201172 1.780057 0.000000 4.300546 2.798871 3.006510 2.183200 3.908083 3.079742 4.229709 4.875897 5.033197 1.103265 5.200860 6.279908 6.284718 4.939580 7.245109 6.115429 7.182292 3.103332 2.507976 3.837139 4.296591 0.000000 4.757824 2.796895 4.207550 2.201534 3.263669 3.707746 5.446481 5.733830 6.505301 1.105399 4.576389 7.033395 7.725686 6.581841 8.812350 7.829020 8.867912 2.565046 3.106269 2.708444 3.756832 1.794399 0.000000 5.549481 3.468377 4.281375 2.189097 4.369991 4.224509 5.662079 6.309589 6.460997 1.105851 5.405808 7.751657 7.804702 6.154133 8.711247 7.270639 8.486469 2.526479 2.525839 3.999335 5.079467 1.790554 1.790465 0.000000 3.015179 2.814017 4.346191 3.891590 2.190307 3.203072 4.858233 4.224530 6.237380 5.205478 1.103570 4.903440 7.161114 6.918490 8.483147 8.279204 8.986372 3.806511 4.252022 3.105160 2.522320 5.611802 5.296374 6.024106 0.000000 4.184828 2.793843 4.828998 3.221281 2.200693 3.773709 5.752069 5.458299 7.085556 4.550447 1.105169 6.409216 8.216796 7.474006 9.474838 8.838845 9.759812 2.654509 3.695003 2.561382 3.106906 5.264544 4.618225 5.136050 1.790555 0.000000 4.215662 3.470107 5.584121 4.348195 2.190975 4.312127 6.258815 5.594403 7.700355 5.412994 1.105941 6.234249 8.649541 8.357571 10.005134 9.753465 10.509797 3.958592 5.037606 2.518820 2.528168 6.030848 5.171082 6.180605 1.791223 1.790135 0.000000 3.317259 5.582521 4.264483 6.747342 6.054860 4.338541 3.000466 2.154344 3.368458 7.496729 6.322724 1.104755 3.036523 4.720838 4.222861 5.556931 5.360423 7.518581 6.579668 7.084296 5.570413 6.996356 7.881843 8.430299 5.487651 7.013385 6.971925 0.000000 2.522670 4.868650 4.358110 6.245530 4.932591 3.886180 3.487256 2.136382 4.431390 7.026046 5.160063 1.103199 4.460894 5.768629 5.783527 6.841153 6.856181 6.884588 6.354221 5.942374 4.264775 6.695798 7.192190 8.055194 4.379801 6.028469 5.615723 1.785579 0.000000 3.121796 5.416315 4.341093 6.655209 5.755272 4.246598 3.197225 2.174914 3.763637 7.106837 6.366173 1.107588 3.454097 5.177395 4.706544 6.082471 5.897183 7.492306 6.720534 6.648592 5.037180 6.522178 7.296619 8.121339 5.746155 7.206209 6.905803 1.786839 1.784222 0.000000 4.311670 6.205031 4.196725 7.063350 7.051020 4.841195 2.787643 2.882153 2.189913 7.457770 7.671962 2.654567 1.094189 3.444223 2.164774 3.916107 3.435614 8.032568 6.750583 7.944430 6.644410 6.683775 7.967372 8.274498 7.018197 8.252664 8.463349 2.288982 3.731612 2.558040 0.000000 4.621559 4.694977 2.470174 4.581035 6.122782 3.786562 2.667243 4.044546 2.165006 4.881459 6.810236 5.272236 3.429017 1.094182 3.915017 2.186963 3.449887 5.532000 3.780048 6.737534 6.391901 4.199850 5.837117 5.222975 6.524193 6.838649 7.879964 5.304565 6.104071 5.716365 4.339435 0.000000 6.642649 8.248099 5.947515 8.837297 9.281417 6.902648 4.711383 5.230080 3.452284 9.105023 9.904901 5.102278 2.172457 3.917167 1.096185 3.437595 2.179755 9.845335 8.321604 10.130015 8.985983 8.223498 9.756977 9.740761 9.251583 10.354373 10.774745 4.514046 6.145429 4.957554 2.483302 5.011097 0.000000 6.876072 7.209160 4.909296 7.038856 8.627093 6.235944 4.664340 5.975768 3.452462 7.168737 9.286114 6.864248 3.918454 2.172146 3.437228 1.096131 2.180077 7.964492 6.186398 9.242252 8.829966 6.387525 8.131224 7.344475 8.916147 9.299355 10.355954 6.601960 7.843842 7.141896 5.012176 2.519395 4.346246 0.000000 7.666759 8.668254 6.233970 8.848631 9.946809 7.461948 5.421060 6.425844 3.949941 9.008497 10.595468 6.803680 3.445330 3.445044 2.182953 2.184846 1.095778 9.839159 8.119684 10.688626 9.903955 8.124302 9.845071 9.380112 10.057203 10.811035 11.594178 6.303133 7.863571 6.856607 4.337944 4.359384 2.514684 2.516740 0.000000 C14H18N2O 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 0 212.16259999999988 AuxInfo=1/0/N:10,11,12,4,5,17,15,16,13,14,8,9,7,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:35ONN2CCC3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s1s7;s7;s4;s5;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8860055 0.2471821 0.2028716 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= 9591 NPrTT= 48616 LenC2= 8595 LenP2D= 27809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.713498753836 -727.766373805856 -0.052875052020 -727.947626508733 -0.181252702878 -727.143466983232 0.804159525501 -727.941762505399 -0.798295522167 -728.035901522217 -0.094139016818 -728.036797030015 -0.000895507798 -728.036961255349 -0.000164225334 -728.037001862451 -0.000040607101 -728.037004017696 -0.000002155246 -728.037058468708 -0.000054451011 -728.037058741604 -0.000000272896 -728.037058723588 0.000000018015 -728.037058845976 -0.000000122388 -728.037058851683 -0.000000005706 -728.037058852057 -0.000000000374 -728.037058852115 -0.000000000058 -728.037058852120 -0.000000000005 -728.037058852 18 7.243666896811e+02 -4.011077644986e+03 1.400028366327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748268. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 4.60D+02 1.09D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.26D+02 2.20D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 5.00D-01 7.95D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 7.73D-05 8.05D-04. 60 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 2.48D-08 1.74D-05. 6 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 2.50D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 8.18D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.153 8.532 178.107 -0.304 -12.648 97.850 417.327 33.432 352.001 -4.564 -45.144 156.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313.700S 2017-11-10T12:11:35.000+01:00 -18.81774 -14.02844 -13.97652 -10.00357 -9.95035 -9.93952 -9.93397 -9.92545 -9.91026 -9.90453 -9.89778 -9.89706 -9.89610 -9.89547 -9.89084 -9.88917 -9.88451 -1.01697 -0.87501 -0.82769 -0.76610 -0.71799 -0.70134 -0.67371 -0.67213 -0.66308 -0.61909 -0.58346 -0.57651 -0.54814 -0.53502 -0.51473 -0.48903 -0.47068 -0.44696 -0.43380 -0.41404 -0.40885 -0.39634 -0.39367 -0.38859 -0.38288 -0.37627 -0.36660 -0.35981 -0.35544 -0.35349 -0.34838 -0.33723 -0.32879 -0.32532 -0.32054 -0.30931 -0.30438 -0.29632 -0.28787 -0.26953 -0.25507 -0.21872 -0.21603 -0.20264 -0.15749 -0.04645 -0.02703 0.00442 0.04789 0.06103 0.07914 0.08793 0.08997 0.09485 0.10752 0.11068 0.11429 0.12117 0.12946 0.14068 0.14289 0.14515 0.14783 0.14898 0.16060 0.16491 0.16870 0.17531 0.17799 0.18246 0.18605 0.19353 0.20000 0.20609 0.20841 0.22028 0.22869 0.23195 0.23967 0.24456 0.25390 0.25761 0.26018 0.26587 0.27645 0.28280 0.29052 0.29157 0.30356 0.31446 0.32223 0.32632 0.33599 0.33874 0.34453 0.34544 0.34955 0.36442 0.36581 0.38008 0.38406 0.39454 0.39930 0.40594 0.40813 0.41412 0.41765 0.42210 0.43840 0.44244 0.44557 0.45090 0.46274 0.47740 0.49335 0.50175 0.50978 0.51840 0.53530 0.53856 0.58144 0.59790 0.61113 0.64148 0.66258 0.67660 0.69254 0.69561 0.71121 0.72322 0.73943 0.75682 0.76969 0.77674 0.84298 0.86636 0.88044 0.88880 0.90224 0.91724 0.94040 0.95148 0.96372 0.97739 0.98169 1.00876 1.02457 1.05114 1.06051 1.06939 1.07883 1.08730 1.09721 1.10249 1.10690 1.11291 1.12159 1.12644 1.14629 1.15977 1.16612 1.19969 1.23541 1.24410 1.32768 1.34588 1.40070 1.42705 1.47435 1.50709 1.53946 1.76412 22.32787 22.45067 22.48547 22.52498 22.53104 22.56855 22.59171 22.61755 22.62615 22.64281 22.68085 22.69996 22.74333 22.79471 31.53554 31.58979 41.52577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.300054 -0.131449 -0.162148 -0.360522 -0.360036 0.206724 0.002239 0.244647 0.329073 -0.662823 -0.656540 -0.802522 -0.379840 -0.393008 -0.248632 -0.238791 -0.247168 0.206573 0.248785 0.211717 0.240978 0.254092 0.206741 0.213480 0.239776 0.213521 0.214146 0.246337 0.248088 0.241658 0.232997 0.273670 0.220692 0.222408 0.225191 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 O N N C C C C C C C C C C C C C C -0.300054 -0.131449 -0.162148 0.094836 0.092658 0.206724 0.002239 0.244647 0.329073 0.011490 0.010903 -0.066440 -0.146844 -0.119338 -0.027941 -0.016382 -0.021977 0.00000 1.00504320e+00 3.91989608e-01 -5.47357675e-02 2.53152553e+02 8.53249349e+00 1.78106732e+02 -3.04437467e-01 -1.26477344e+01 9.78495743e+01 -2.4139 -0.0006 -0.0006 -0.0002 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