Gaussian 09 GINC-KIMIK2101 CBGUSER 000142628 EM64L-G09RevD.01 17-Jul-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 148.12040000000002 0 1 AuxInfo=1/0/N:10,11,12,9,7,6,5,4,3,8,2,1/E:(1,2,3)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s8;s8;s8;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17358.inp" -scrdir="/scratch/" chk=000142628.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 000142628 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 14 14 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 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 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 1.0078250 1.0078250 2 2 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 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 (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 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 8 4 9 5 6 13 5 7 14 15 16 7 17 18 19 20 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 1.4701 1.482 1.4629 1.4777 1.4565 1.5235 1.5419 1.0896 1.5225 1.5432 1.0928 1.0832 1.0991 1.538 1.096 1.0953 1.0931 1.0965 1.5323 1.5323 1.5332 1.0924 1.0963 1.096 1.0967 1.0974 1.094 1.0948 1.0964 1.0973 1.0948 1.1011 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 1 5 5 6 2 2 2 5 5 7 3 3 3 4 4 15 3 3 3 7 7 17 4 4 4 6 6 19 1 1 1 10 10 11 2 2 2 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 8 8 4 9 9 5 6 13 6 13 13 5 7 14 7 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 103.4465 108.0254 111.7534 104.5176 109.4805 114.631 103.3502 105.7686 118.4008 101.7481 115.5329 110.3377 98.7976 113.1747 113.5944 101.1624 114.6554 113.8928 92.6238 123.1632 110.9615 113.6588 111.3511 104.8201 102.4259 111.0614 112.8039 110.1901 112.261 108.0628 102.4445 114.0553 110.4282 112.5813 109.8656 107.4278 108.5834 108.5692 109.3752 110.0684 110.0992 110.1083 112.6525 109.8556 113.2731 105.7081 107.1281 107.833 111.6185 110.2218 114.0587 106.649 108.4357 105.4232 112.9661 111.9029 110.3254 109.2002 105.5191 106.5407 113.4463 107.3956 116.0347 102.5947 112.5504 103.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 8 8 2 2 2 8 8 8 2 2 2 3 3 3 1 1 1 9 9 9 1 1 1 4 4 4 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 3 3 3 17 17 17 18 18 18 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 9 4 9 5 6 13 5 6 13 10 11 12 10 11 12 5 7 14 5 7 14 21 22 23 21 22 23 4 15 16 4 15 16 4 15 16 7 17 18 7 17 18 7 17 18 3 15 16 3 15 16 3 15 16 6 19 20 6 19 20 6 19 20 4 19 20 4 19 20 4 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -11.0512 -134.2988 -129.6405 107.1118 -26.7473 79.7793 -155.9403 89.2264 -164.2471 -39.9666 173.1533 -67.1871 52.9843 60.0035 179.6631 -60.1655 44.5563 -61.6647 166.4423 164.4036 58.1827 -73.7104 -73.7987 168.6451 47.9972 169.1557 51.5996 -69.0484 51.9347 -68.7172 166.0045 -57.6152 -178.2671 56.4546 -177.1368 62.2113 -63.067 -71.9542 170.4284 48.9393 35.7312 -81.8862 156.6246 158.8657 41.2483 -80.2409 -57.5665 70.5984 -171.296 58.3104 -173.5247 -55.4191 -178.677 -50.5122 67.5934 66.7638 -55.1836 -176.2652 -37.9533 -159.9007 79.0176 -161.4898 76.5628 -44.5189 1.3243 124.2711 -116.0486 119.5605 -117.4928 2.1875 -119.9427 3.004 122.6843 48.4249 166.7461 -74.9052 -70.2938 48.0273 166.3761 168.143 -73.5359 44.8128 74.385 -49.35 -167.7841 -166.8876 69.3775 -49.0567 -45.3297 -169.0647 72.5012 76.5237 -170.8361 -56.0913 -42.7125 69.9277 -175.3275 -164.252 -51.6118 63.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6196 LenP2D= 21693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.62D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00311 0.00344 0.00444 0.00947 0.01049 0.01663 0.01943 0.02326 0.02666 0.03440 0.03999 0.04298 0.04487 0.04917 0.05059 0.05196 0.05272 0.05308 0.05393 0.05429 0.05540 0.05583 0.05606 0.05673 0.05733 0.05928 0.06072 0.06445 0.06610 0.06713 0.07061 0.07278 0.07316 0.07736 0.08208 0.09396 0.10041 0.10927 0.12207 0.13944 0.15093 0.15367 0.15734 0.15820 0.15975 0.15992 0.15998 0.16000 0.16000 0.16004 0.16017 0.16277 0.16680 0.17048 0.20726 0.21755 0.24756 0.25721 0.27146 0.27776 0.28006 0.28798 0.29091 0.29478 0.30336 0.32166 0.33479 0.33760 0.33928 0.33996 0.33999 0.34069 0.34093 0.34109 0.34124 0.34187 0.34213 0.34271 0.34283 0.34396 0.34479 0.34504 0.34636 0.35004 0.35312 0.35896 0.37234 0.38487 0.41675 RFO step: Lambda=-3.46171506D-07. 1 2 0.00101842 0.00000073 0.00000068 0.00000031 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 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.89170 2.85829 2.88208 2.86464 2.80559 2.95193 2.94509 2.07667 2.91571 2.95477 2.08154 2.07445 2.08586 2.97373 2.08940 2.08343 2.08463 2.09027 2.93259 2.92402 2.93933 2.08032 2.09043 2.09987 2.08653 2.08898 2.08862 2.08518 2.08738 2.08902 2.08831 2.09084 2.08713 1.78494 1.96777 2.02865 1.82230 1.92543 1.97911 1.82442 1.86259 1.94447 1.77197 2.04451 1.99637 1.76159 1.95493 1.90790 1.76512 2.04104 2.01555 1.60788 1.99952 1.97287 1.97677 1.96719 1.92298 1.78981 1.93720 1.92183 1.95168 1.96547 1.89662 1.77885 1.96872 1.91868 1.96923 1.95545 1.87352 1.85286 1.88413 2.01565 1.89497 1.92087 1.89207 1.91512 1.88849 1.98337 1.88662 1.88023 1.90792 1.91975 1.91789 1.96022 1.89887 1.89036 1.87524 1.92697 1.93115 1.91528 1.90548 1.89009 1.89408 1.95162 1.91788 1.92253 1.87689 1.90444 1.88890 -0.12043 -2.25255 -2.31202 1.83905 -0.51832 1.35025 -2.74244 1.63277 -2.78185 -0.59135 -3.00766 -0.97849 1.14172 1.22281 -3.03120 -0.91099 0.72167 -1.14356 2.88288 2.81814 0.95291 -1.30384 -1.27859 2.94986 0.82750 2.96777 0.91304 -1.20932 0.92362 -1.11559 2.94514 -1.01132 -3.05053 1.01020 3.08475 1.04555 -1.17691 -1.29050 2.90598 0.80506 0.61515 -1.47156 2.71071 2.83398 0.74727 -1.35365 -0.97575 1.08292 -3.00219 1.03624 3.09491 -0.99020 -3.04272 -0.98405 1.21403 1.17509 -0.94124 -3.03151 -0.68787 -2.80419 1.38872 -2.90889 1.25797 -0.83230 0.03743 2.15341 -2.01288 2.11401 -2.05320 0.06370 -2.02757 0.08840 2.20530 0.89384 2.98391 -1.21292 -1.12802 0.96205 3.04841 3.08677 -1.10635 0.98001 1.16235 -0.94911 -3.03875 -3.11931 1.05242 -1.03722 -1.03280 3.13893 1.04929 1.10391 -3.09641 -1.01691 -0.99317 1.08970 -3.11398 -3.06335 -0.98048 1.09902 0.00010 -0.00004 -0.00001 -0.00020 -0.00006 -0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 0.00000 -0.00006 0.00003 -0.00007 -0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 0.00001 -0.00005 0.00001 -0.00009 0.00000 -0.00003 -0.00004 0.00009 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00006 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00003 0.00003 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00009 -0.00005 0.00003 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00015 -0.00027 0.00006 -0.00014 -0.00003 0.00004 0.00005 0.00000 0.00012 -0.00025 -0.00001 0.00007 0.00004 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00006 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00003 0.00004 0.00004 0.00002 -0.00012 -0.00003 0.00002 0.00008 0.00003 0.00002 -0.00009 -0.00003 0.00004 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00007 0.00003 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-0.00030 -0.00062 -0.00045 0.00133 0.00136 0.00122 0.00121 0.00124 0.00110 0.00123 0.00127 0.00113 -0.00021 -0.00031 -0.00008 -0.00042 -0.00053 -0.00029 -0.00004 -0.00015 0.00009 0.00146 0.00192 0.00172 0.00135 0.00181 0.00161 0.00101 0.00147 0.00127 -0.00145 -0.00194 -0.00185 -0.00148 -0.00198 -0.00189 -0.00143 -0.00192 -0.00183 0.00210 0.00214 0.00219 0.00214 0.00218 0.00223 0.00216 0.00220 0.00225 0.00061 0.00078 0.00096 0.00068 0.00085 0.00104 0.00073 0.00090 0.00108 -0.00038 0.00010 0.00009 -0.00050 -0.00002 -0.00003 -0.00058 -0.00010 -0.00011 0.00047 0.00001 0.00010 -0.00069 -0.00017 -0.00045 0.00002 -0.00002 0.00016 0.00003 0.00001 0.00001 -0.00009 -0.00002 0.00004 -0.00013 0.00009 -0.00016 0.00003 -0.00003 0.00021 -0.00007 -0.00001 -0.00004 0.00000 -0.00014 -0.00006 -0.00002 0.00003 -0.00012 0.00008 -0.00022 0.00002 0.00006 -0.00041 0.00042 -0.00016 -0.00008 0.00019 -0.00003 0.00020 -0.00018 -0.00028 0.00022 0.00008 0.00020 -0.00055 -0.00021 0.00034 0.00009 0.00014 0.00012 -0.00022 -0.00013 0.00028 -0.00018 0.00012 0.00010 -0.00010 -0.00002 0.00000 -0.00015 0.00016 -0.00005 -0.00035 0.00033 -0.00027 0.00016 0.00017 0.00009 -0.00022 -0.00004 0.00011 0.00011 -0.00004 0.00002 0.00010 -0.00012 0.00003 0.00007 -0.00009 0.00022 -0.00021 -0.00024 0.00001 -0.00003 0.00026 0.00003 0.00007 0.00011 -0.00021 0.00021 -0.00021 0.00020 -0.00011 -0.00033 0.00037 -0.00033 0.00020 -0.00009 -0.00018 -0.00041 -0.00050 0.00011 -0.00014 -0.00002 -0.00012 -0.00037 -0.00025 -0.00017 -0.00011 -0.00036 -0.00024 -0.00017 -0.00042 -0.00009 -0.00039 0.00003 -0.00018 -0.00048 -0.00007 -0.00017 -0.00028 -0.00015 -0.00004 -0.00014 -0.00001 -0.00025 -0.00057 -0.00042 -0.00035 -0.00067 -0.00052 -0.00037 -0.00069 -0.00054 0.00137 0.00136 0.00124 0.00129 0.00128 0.00116 0.00141 0.00140 0.00128 -0.00007 -0.00018 0.00007 -0.00049 -0.00060 -0.00035 0.00001 -0.00011 0.00014 0.00165 0.00217 0.00196 0.00144 0.00197 0.00175 0.00099 0.00151 0.00130 -0.00155 -0.00213 -0.00198 -0.00161 -0.00219 -0.00204 -0.00151 -0.00210 -0.00194 0.00164 0.00166 0.00169 0.00180 0.00182 0.00185 0.00172 0.00174 0.00177 0.00090 0.00110 0.00126 0.00095 0.00115 0.00130 0.00112 0.00132 0.00147 -0.00009 0.00043 0.00042 -0.00027 0.00025 0.00023 -0.00044 0.00009 0.00007 2.89216 2.85830 2.88218 2.86394 2.80542 2.95148 2.94511 2.07665 2.91587 2.95480 2.08156 2.07446 2.08577 2.97371 2.08943 2.08330 2.08472 2.09011 2.93262 2.92399 2.93954 2.08025 2.09042 2.09983 2.08653 2.08884 2.08856 2.08517 2.08740 2.08891 2.08839 2.09061 2.08715 1.78499 1.96736 2.02907 1.82213 1.92535 1.97930 1.82438 1.86279 1.94428 1.77169 2.04473 1.99645 1.76178 1.95438 1.90770 1.76546 2.04114 2.01569 1.60799 1.99930 1.97274 1.97705 1.96701 1.92310 1.78991 1.93710 1.92181 1.95168 1.96532 1.89678 1.77880 1.96837 1.91901 1.96896 1.95562 1.87369 1.85295 1.88390 2.01561 1.89507 1.92099 1.89203 1.91514 1.88859 1.98325 1.88665 1.88030 1.90783 1.91997 1.91769 1.95998 1.89888 1.89033 1.87550 1.92701 1.93121 1.91539 1.90526 1.89030 1.89387 1.95182 1.91777 1.92220 1.87726 1.90412 1.88911 -0.12052 -2.25273 -2.31243 1.83856 -0.51820 1.35012 -2.74246 1.63265 -2.78221 -0.59160 -3.00783 -0.97860 1.14136 1.22258 -3.03137 -0.91142 0.72159 -1.14395 2.88291 2.81796 0.95242 -1.30390 -1.27877 2.94958 0.82735 2.96774 0.91290 -1.20933 0.92337 -1.11615 2.94472 -1.01167 -3.05120 1.00967 3.08438 1.04486 -1.17746 -1.28913 2.90734 0.80630 0.61644 -1.47028 2.71187 2.83539 0.74867 -1.35237 -0.97582 1.08274 -3.00213 1.03575 3.09431 -0.99056 -3.04271 -0.98415 1.21417 1.17674 -0.93906 -3.02955 -0.68642 -2.80222 1.39048 -2.90790 1.25948 -0.83100 0.03588 2.15128 -2.01486 2.11240 -2.05539 0.06166 -2.02909 0.08631 2.20336 0.89548 2.98556 -1.21123 -1.12622 0.96387 3.05026 3.08849 -1.10461 0.98178 1.16325 -0.94801 -3.03749 -3.11836 1.05357 -1.03592 -1.03168 3.14025 1.05077 1.10382 -3.09597 -1.01649 -0.99344 1.08995 -3.11375 -3.06379 -0.98039 1.09909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000028 0.005537 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.474785e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 8 4 9 5 6 13 5 7 14 15 16 7 17 18 19 20 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 1.5302 1.5125 1.5251 1.5159 1.4847 1.5621 1.5585 1.0989 1.5429 1.5636 1.1015 1.0978 1.1038 1.5736 1.1057 1.1025 1.1031 1.1061 1.5519 1.5473 1.5554 1.1009 1.1062 1.1112 1.1041 1.1054 1.1052 1.1034 1.1046 1.1055 1.1051 1.1064 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 1 5 5 6 2 2 2 5 5 7 3 3 3 4 4 15 3 3 3 7 7 17 4 4 4 6 6 19 1 1 1 10 10 11 2 2 2 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 8 8 4 9 9 5 6 13 6 13 13 5 7 14 7 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 102.2693 112.7448 116.2333 104.4098 110.3189 113.3947 104.5315 106.7184 111.4096 101.5266 117.1417 114.3838 100.9315 112.0095 109.3149 101.134 116.9433 115.4827 92.1247 114.5641 113.0372 113.2607 112.7116 110.1786 102.5485 110.9934 110.1129 111.8229 112.613 108.6685 101.9206 112.7996 109.9322 112.8283 112.039 107.3446 106.1612 107.9524 115.4882 108.5736 110.058 108.4076 109.728 108.2025 113.6388 108.0952 107.7291 109.3159 109.9938 109.8871 112.3122 108.7972 108.3094 107.4435 110.4073 110.6466 109.7375 109.1757 108.2943 108.523 111.8195 109.8862 110.1529 107.5376 109.1166 108.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 8 8 2 2 2 8 8 8 2 2 2 3 3 3 1 1 1 9 9 9 1 1 1 4 4 4 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 7 7 7 14 14 14 2 2 2 5 5 5 14 14 14 3 3 3 17 17 17 18 18 18 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 9 4 9 5 6 13 5 6 13 10 11 12 10 11 12 5 7 14 5 7 14 21 22 23 21 22 23 4 15 16 4 15 16 4 15 16 7 17 18 7 17 18 7 17 18 3 15 16 3 15 16 3 15 16 6 19 20 6 19 20 6 19 20 4 19 20 4 19 20 4 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -6.9003 -129.0616 -132.4687 105.37 -29.6973 77.3639 -157.1301 93.5507 -159.3881 -33.882 -172.3265 -56.0634 65.4155 70.0621 -173.6748 -52.196 41.3488 -65.5213 165.1766 161.4678 54.5976 -74.7044 -73.258 169.0146 47.4121 170.0409 52.3135 -69.2889 52.9196 -63.9184 168.7441 -57.9445 -174.7825 57.88 176.7434 59.9053 -67.4321 -73.9405 166.5002 46.1263 35.2454 -84.3139 155.3121 162.3749 42.8156 -77.5584 -55.9065 62.0466 -172.0131 59.3721 177.3252 -56.7345 -174.3348 -56.3817 69.5586 67.3277 -53.9288 -173.6926 -39.4118 -160.6683 79.568 -166.6671 72.0765 -47.6873 2.1447 123.3813 -115.3295 121.1239 -117.6396 3.6496 -116.1715 5.0651 126.3543 51.2132 170.9653 -69.4951 -64.6306 55.1215 174.6611 176.8586 -63.3892 56.1504 66.5975 -54.3801 -174.1073 -178.7235 60.299 -59.4283 -59.1751 179.8473 60.12 63.2492 -177.411 -58.2645 -56.9045 62.4354 -178.4182 -175.5172 -56.1774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:10,11,12,9,7,6,5,4,3,8,2,1/E:(1,2,3)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s8;s8;s8;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470127 0.000000 1.481990 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5.318324 4.992344 6.049649 5.913242 4.566089 5.184600 6.324721 2.380417 4.064472 3.377446 2.581681 3.046077 3.809370 1.799550 0.000000 3.450610 3.973944 4.737231 5.358506 5.330966 5.885746 6.276829 2.184393 4.347523 2.742555 1.105462 2.747286 4.850375 5.935625 4.970448 6.398695 6.800406 5.778343 6.463245 7.291450 3.673368 5.192431 4.896163 3.147513 2.469952 3.744022 1.790361 1.793881 0.000000 2.924672 3.638917 2.864994 4.015493 2.937410 4.421271 5.015735 2.217731 4.998283 2.790405 3.498156 1.105085 2.576674 4.665043 2.271750 3.653722 4.888687 4.940276 5.805477 5.652084 5.161117 5.702217 5.513679 3.796894 3.160000 2.579195 3.791750 4.369286 3.749488 0.000000 3.540880 4.139418 4.144327 5.010218 4.341363 5.653041 6.139883 2.194154 5.215187 2.806288 2.719514 1.106423 3.978956 5.552019 3.621488 5.231631 6.315026 5.948068 6.721712 6.933606 4.998702 5.948130 5.864317 3.825176 2.620001 3.144365 3.041274 3.745774 2.483697 1.783887 0.000000 2.861545 2.854294 3.400718 3.544133 3.077380 4.816975 4.900474 2.196116 4.088393 3.509092 2.779448 1.104461 3.666814 3.892173 2.260033 4.024004 5.547237 5.315269 5.504547 5.612378 4.108173 4.606198 4.898716 4.355382 3.824281 3.807463 2.552443 3.793251 3.135789 1.800131 1.791205 0.000000 1.4824908 0.7896401 0.6903107 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6174 LenP2D= 21430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.20D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.466166487514 -501.563346898408 -0.097180410894 -501.776040112640 -0.212693214232 -501.776429512133 -0.000389399493 -501.779230560340 -0.002801048207 -501.779290033860 -0.000059473520 -501.779299990867 -0.000009957007 -501.779527206141 -0.000227215274 -501.779527821849 -0.000000615708 -501.779527790729 0.000000031120 -501.779527940747 -0.000000150018 -501.779527942472 -0.000000001726 -501.779527942653 -0.000000000181 -501.779527942669 -0.000000000015 -501.779527942663 0.000000000006 -501.779527943 15 5.001116936129e+02 -2.836224568284e+03 9.993073961648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89223472e-01 -2.24940170e-01 1.31248440e-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 7 7 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 1 1 0.006715307 -0.011551160 -0.022434788 -0.009964933 0.025049052 0.000998635 -0.011189210 -0.013240614 -0.008411664 -0.012909627 -0.000344617 0.012030923 -0.032583599 -0.015980916 0.019161732 -0.003316555 -0.007416558 -0.005428737 -0.010508922 0.006513021 -0.001561583 0.010180249 -0.000789848 0.010758744 -0.006129145 0.014754786 -0.002353633 0.012303088 -0.001611575 -0.004823488 0.012587378 0.002502273 -0.000484308 0.043980554 -0.004713280 0.017473387 0.011427405 0.001669199 -0.002626119 0.001557692 0.007929502 0.003213577 0.008540452 0.000842236 -0.001985065 -0.006385079 -0.003275921 -0.001033121 -0.001733113 -0.006979851 -0.001108820 0.005501698 -0.000021121 -0.002999692 -0.001110057 0.006696848 -0.002379592 -0.005903836 0.002003519 0.004311532 0.006951644 -0.000960298 -0.000186536 -0.005126864 0.002380971 0.005677945 -0.003853100 -0.002398635 -0.009488016 -0.003411095 0.001636587 -0.005173436 0.005733897 0.001748463 0.001577111 -0.004326585 -0.004266894 0.002401378 -0.005285740 0.002771900 0.003137210 -0.003780605 0.000376650 -0.004948660 0.006284497 -0.002960922 0.001487878 -0.005410331 -0.002780853 -0.000297274 0.009740552 0.000415770 0.000690270 -0.008576019 0.002002287 -0.005195788 0.043980554 0.009341901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.809573407361 -501.809585395509 -0.000011988148 -501.809584915198 0.000000480311 -501.809585561858 -0.000000646660 -501.809585567772 -0.000000005914 -501.809585568588 -0.000000000816 -501.809585568619 -0.000000000030 -501.809585568628 -0.000000000009 -501.809585569 8 4.991121278889e+02 -2.791094602604e+03 9.773932595441e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.000219 -13.995793 -9.926633 -9.921399 -9.920200 -9.896972 -9.886490 -9.885233 -9.884466 -9.873421 -9.869929 -9.868263 -0.881316 -0.756463 -0.738621 -0.683300 -0.640103 -0.609132 -0.607368 -0.602393 -0.558882 -0.512804 -0.494973 -0.461906 -0.445296 -0.426354 -0.398264 -0.391674 -0.378646 -0.374598 -0.369101 -0.360419 -0.337259 -0.334123 -0.316692 -0.315243 -0.309288 -0.307857 -0.303590 -0.299943 -0.295334 -0.286912 -0.272839 -0.269407 -0.268579 -0.199185 -0.132975 0.071154 0.081819 0.091013 0.096435 0.102305 0.104236 0.112578 0.119588 0.124545 0.129063 0.131609 0.138286 0.144466 0.152776 0.156261 0.161918 0.170226 0.175226 0.178914 0.185766 0.187868 0.197825 0.205773 0.212189 0.218521 0.223718 0.230177 0.238985 0.240663 0.241737 0.248461 0.261652 0.278602 0.287357 0.290232 0.300596 0.304573 0.313644 0.320799 0.350418 0.359732 0.370162 0.375303 0.382080 0.389612 0.398933 0.407180 0.413560 0.417961 0.427352 0.434291 0.452848 0.456029 0.480765 0.489147 0.500425 0.512916 0.525479 0.539081 0.540181 0.593013 0.608328 0.667186 0.705806 0.718280 0.787250 0.816413 0.831059 0.901023 0.911565 0.927266 0.952384 0.964036 0.974644 1.000131 1.014012 1.025869 1.046698 1.055854 1.073648 1.090089 1.111883 1.119425 1.131004 1.146169 1.152064 1.161903 1.181282 1.196896 1.215805 1.226324 1.234341 1.254777 1.292101 1.319536 1.331379 1.348508 1.450390 1.477888 1.562376 1.616392 22.496227 22.534266 22.576689 22.616711 22.630492 22.650194 22.661976 22.664779 22.687014 22.697280 31.548887 31.559777 22.049798 22.049560 15.961778 15.958680 15.958429 15.956756 15.957870 15.955642 15.957398 15.956063 15.956163 15.955752 1.653465 1.557641 1.539549 1.538314 1.399971 1.479898 1.338239 1.376180 1.513820 1.411880 1.388817 1.323370 1.149744 1.078494 1.071289 1.096191 1.073004 1.010904 1.092344 1.075834 1.074183 1.093241 1.177375 1.266550 1.117367 1.238645 1.221294 1.297137 1.273441 1.286549 1.291361 1.361761 1.388125 1.760488 1.865709 2.074213 1.357365 1.286624 1.320778 1.193547 1.158800 1.130571 1.124512 1.132439 1.159080 1.333537 1.196086 1.372497 1.194961 1.271208 1.203191 1.000690 1.173103 0.976440 1.184842 1.003912 1.205120 1.343343 1.373391 1.556934 1.409073 1.386494 1.453953 1.457025 1.656783 1.584328 1.386056 1.766202 1.274293 1.126268 1.357422 1.235346 1.337127 1.325532 1.804024 1.893073 1.715652 2.259402 1.965288 1.146473 2.244156 2.171670 2.522084 1.735203 1.940478 2.424791 2.607352 2.318169 2.120645 2.358055 1.843323 1.758358 1.845187 2.000611 1.867927 1.654538 1.599525 2.064831 2.144083 2.267645 2.360619 2.750538 2.551845 2.571077 2.665371 2.942134 3.068963 3.021909 3.063696 3.038898 2.813299 2.894230 2.827958 2.914324 2.843611 2.680550 2.701057 2.678168 2.726767 2.769667 2.647897 2.675673 2.693184 2.776574 2.806027 2.748969 2.730903 2.745043 2.766423 2.880140 2.790530 2.807767 3.039365 2.909282 4.214393 4.228540 57.418106 57.411383 57.403674 57.407624 57.411229 57.391241 57.392447 57.378269 57.374375 57.385243 80.072043 80.066007 4.991121278889D+02 PT1346S 2017-07-17T19:19:58.000+02:00 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 N N 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 H H -0.114239 -0.065768 -0.155357 -0.223153 -0.540986 -0.499940 -0.457280 0.423003 -0.650937 -0.772316 -0.796271 -0.802095 0.263879 0.269920 0.286752 0.218541 0.217026 0.238802 0.224939 0.224761 0.244683 0.216601 0.214045 0.236746 0.219330 0.212292 0.234127 0.228164 0.210468 0.214343 0.213089 0.266829 0.00000 -9.89697 -9.88649 -9.88523 -9.88447 -9.87342 -9.86993 -9.86826 -0.88132 -0.75646 -0.73862 -0.68330 -0.64010 -0.60913 -0.60737 -0.60239 -0.55888 -0.51280 -0.49497 -0.46191 -0.44530 -0.42635 -0.39826 -0.39167 -0.37865 -0.37460 -0.36910 -0.36042 -0.33726 -0.33412 -0.31669 -0.31524 -0.30929 -0.30786 -0.30359 -0.29994 -0.29533 -0.28691 -0.27284 -0.26941 -0.26858 -0.19918 -0.13297 0.07115 0.08182 0.09101 0.09643 0.10230 0.10424 0.11258 0.11959 0.12455 0.12906 0.13161 0.13829 0.14447 0.15278 0.15626 0.16192 0.17023 0.17523 0.17891 0.18577 0.18787 0.19783 0.20577 0.21219 0.21852 0.22372 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|32 H 1S|2S 1.15975 0.83042 0.85520 0.84137 0.88080 0.84029 1.17184 0.07040 0.06601 0.41417 1.15970 0.83050 0.85529 0.80043 0.96226 0.87749 1.06834 0.20085 0.05653 0.26354 1.17442 0.81403 0.73465 0.57763 0.85808 0.85979 0.85351 0.07043 0.16840 0.04535 1.17444 0.81404 0.73578 0.57514 0.80865 0.87607 0.88036 0.05552 0.15742 0.13891 1.17429 0.81412 0.72363 0.64865 0.91068 0.86493 0.88855 0.22824 0.11663 0.14439 1.17433 0.81416 0.72516 0.63078 0.86134 0.88186 0.90263 0.10689 0.17957 0.18855 1.17431 0.81425 0.72278 0.62665 0.89032 0.88093 0.87835 0.17140 0.15226 0.13584 1.17451 0.81398 0.74330 0.43873 0.76962 0.87732 0.86234 -0.00928 -0.01676 0.00956 1.17430 0.81426 0.73786 0.69258 0.94667 0.84301 0.88732 0.23188 0.12329 0.17969 1.17427 0.81423 0.72619 0.69562 0.90628 0.89187 0.90355 0.20963 0.18441 0.20447 1.17426 0.81422 0.72515 0.70780 0.90326 0.87980 0.92377 0.21965 0.16113 0.23689 1.17426 0.81427 0.72512 0.69725 0.91517 0.91508 0.87492 0.22241 0.23345 0.15606 0.52082 0.23894 0.51834 0.22040 0.51703 0.21792 0.51274 0.27261 0.51536 0.27118 0.51266 0.25502 0.51649 0.26057 0.51442 0.26677 0.51674 0.23962 0.51244 0.27290 0.51089 0.28053 0.50893 0.25870 0.51031 0.28436 0.51391 0.28197 0.51052 0.25295 0.51096 0.27071 0.51128 0.28752 0.51378 0.27730 0.51026 0.28371 0.50920 0.25639 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 N N 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 H H -0.130246 -0.074924 -0.156291 -0.216334 -0.514098 -0.465259 -0.447080 0.336705 -0.630874 -0.710526 -0.745928 -0.727974 0.240241 0.261253 0.265054 0.214645 0.213459 0.232320 0.222937 0.218816 0.243641 0.214657 0.208579 0.232372 0.205326 0.204118 0.236523 0.218323 0.201199 0.208919 0.206038 0.234407 0.00000 -2.97595668e-01 -2.09429741e-01 6.90189100e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7564 -0.5323 0.1754 0.9414 -72.5769 -73.7876 -77.9611 -0.5527 -0.5921 -1.3408 2.1983 0.9876 -3.1859 -0.5527 -0.5921 -1.3408 -6.9647 0.8726 -5.1161 -8.2883 -0.0628 2.1219 -5.4714 1.0378 -2.8569 -0.2614 -1542.4667 -704.4193 -470.0564 19.5979 -18.6514 14.0820 15.9808 -18.1615 18.1698 -382.6385 -346.7552 -202.8970 5.5898 -6.8699 5.7220 0 -501.8095856 4.294E-9 4.61E-5 1.6343831,0.7342522,-2.3686353,-0.4108864,-0.4401764,-0.9968789 C01 [X(C10H20N2)] -0.2975957 -0.2094297 0.0690189 @ 0.000043203 -0.000149559 -0.000042291 -0.000255546 0.000069117 0.000060321 -0.000014433 -0.000018228 0.000062454 0.000130091 0.000018091 -0.000003964 0.000067038 -0.000022735 -0.000024227 -0.000016656 -0.000003799 0.000018812 -0.000043049 0.000001310 -0.000007527 0.000070655 0.000017729 -0.000009785 0.000031425 -0.000043311 0.000035688 0.000011360 -0.000026818 -0.000020420 -0.000006218 -0.000008168 0.000031256 0.000123489 -0.000039896 0.000051402 0.000002613 0.000018264 -0.000014557 0.000013637 0.000000866 0.000004901 -0.000006933 -0.000030480 -0.000046780 0.000031716 0.000041454 -0.000017724 -0.000008200 0.000001503 0.000023188 -0.000023560 -0.000001237 0.000064799 0.000027028 0.000024607 -0.000013534 0.000063398 0.000023413 -0.000014015 -0.000034481 -0.000006327 -0.000003052 -0.000003389 0.000007048 -0.000023287 -0.000009321 -0.000005874 0.000042143 0.000009265 -0.000006310 -0.000003620 -0.000057005 0.000027080 -0.000002823 -0.000002789 0.000032046 -0.000017732 0.000007917 0.000004630 -0.000031108 -0.000005882 0.000025818 -0.000012124 -0.000045853 0.000012942 -0.000041746 -0.000016999 0.000008415 0.000014909 -0.000076958 0.000023431 -0.000043542 -0.000005562 0.000004979 -0.000016016 148.12040000000002 AuxInfo=1/0/N:10,11,12,9,7,6,5,4,3,8,2,1/E:(1,2,3)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s8;s8;s8;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000142628 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:10,11,12,9,7,6,5,4,3,8,2,1/E:(1,2,3)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s8;s8;s8;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18060.inp" -scrdir="/scratch/" chk=000142628-Freq.chk nprocshared=8 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 000142628 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 14 14 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 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 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 1.0078250 1.0078250 2 2 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 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 (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| 0.000407 0.000122 0.040503 0.010715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.7796024698 160 368 160 47 47 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 32 32 32 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 0 148.12040000000002 AuxInfo=1/0/N:10,11,12,9,7,6,5,4,3,8,2,1/E:(1,2,3)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s8;s8;s8;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530220 0.000000 1.512540 2.369189 0.000000 2.407084 1.515901 2.235949 0.000000 2.431786 2.359166 1.562093 1.542927 0.000000 2.464314 2.951818 1.558475 2.436723 2.417004 0.000000 2.946397 2.553301 2.443528 1.563597 2.399415 1.573630 0.000000 1.525131 2.544054 2.579372 3.627426 3.326208 3.855536 4.430673 0.000000 2.474579 1.484653 3.509966 2.507868 3.717053 3.595937 2.985470 3.449673 0.000000 2.460050 3.857255 3.094730 4.775651 4.257253 4.217769 5.224794 1.551862 4.606670 0.000000 2.484953 2.926787 3.887131 4.355071 4.492636 4.924057 5.221437 1.547323 3.268479 2.516383 0.000000 2.605196 3.174357 3.110287 3.931596 3.247514 4.622261 5.055266 1.555429 4.389337 2.546247 2.516655 0.000000 2.170005 3.333794 1.098929 3.292637 2.283420 2.247357 3.439964 2.700229 4.478242 2.713783 4.186491 3.086956 0.000000 3.371669 2.148454 3.295669 1.101506 2.265853 3.452604 2.267192 4.430626 2.879157 5.716539 4.964903 4.524169 4.312011 0.000000 2.757782 2.636376 2.251867 2.218888 1.097752 3.434164 3.413640 3.159368 4.105374 4.225168 4.282095 2.593431 2.706138 2.648223 0.000000 3.424400 3.368336 2.237846 2.216767 1.103789 2.651287 2.614249 4.346596 4.617748 5.106452 5.580256 4.173435 2.729922 2.719293 1.805365 0.000000 3.432605 3.970691 2.210431 3.215980 2.869368 1.105661 2.234363 4.693065 4.679175 4.863939 5.896197 5.298328 2.520198 4.130502 3.894173 2.682131 0.000000 2.592523 3.284929 2.196828 3.183491 3.369758 1.102503 2.241876 3.933654 3.566366 4.063992 4.823578 5.004917 2.710229 4.202244 4.301580 3.734985 1.793986 0.000000 3.345439 2.806371 3.244470 2.235745 3.386904 2.245043 1.103140 4.848385 2.645361 5.641231 5.366557 5.681909 4.248376 2.734348 4.323753 3.705778 2.979325 2.427202 0.000000 3.950900 3.500818 3.180612 2.201719 2.795449 2.237436 1.106123 5.386251 3.968829 6.158427 6.254178 5.829732 4.059380 2.551117 3.811592 2.569247 2.400596 3.024042 1.779876 0.000000 2.824363 2.125906 4.146824 3.448475 4.476797 4.443493 4.039514 3.349818 1.100856 4.482399 2.683595 4.364088 4.981334 3.789197 4.680586 5.470198 5.547504 4.280541 3.699868 5.051247 0.000000 3.420701 2.110437 4.251270 2.677226 4.107870 4.210408 3.203925 4.390669 1.106207 5.647630 4.159618 5.111351 5.292273 2.618494 4.473094 4.893987 5.221307 4.316649 2.752915 3.983217 1.786631 0.000000 2.679130 2.182192 3.544282 2.895133 4.060481 3.218779 2.765574 3.859771 1.111202 4.715222 3.813211 5.016143 4.474905 3.446286 4.668063 4.843661 4.275325 2.917183 2.159039 3.775628 1.786524 1.808772 0.000000 2.618970 4.035683 3.354164 4.997726 4.718216 4.108660 5.175326 2.190698 4.473142 1.104145 2.791253 3.507782 3.097218 5.989769 4.899511 5.547270 4.791649 3.670530 5.414351 6.161973 4.321864 5.569862 4.348575 0.000000 3.430443 4.694098 4.135036 5.713490 5.164092 5.318712 6.282765 2.190294 5.397091 1.105443 2.710757 2.813013 3.695140 6.584462 4.958983 6.026869 5.947694 5.157138 6.682807 7.219646 5.095809 6.420164 5.594298 1.796587 0.000000 2.807614 4.267031 2.862902 4.868211 4.049938 4.007134 5.204454 2.220857 5.204820 1.105248 3.500882 2.791181 2.122859 5.854673 4.062186 4.715239 4.423442 3.986814 5.781031 6.010317 5.272751 6.205740 5.251491 1.790937 1.782155 0.000000 2.784429 2.612159 4.167588 4.057047 4.419327 5.157307 5.124041 2.191450 2.874830 3.487501 1.103431 2.748740 4.669920 4.442064 4.128779 5.521402 6.173685 5.189199 5.226537 6.107818 2.238913 3.544334 3.685156 3.803400 3.731831 4.368029 0.000000 2.686956 3.188512 4.159348 4.647097 4.987731 4.902207 5.235268 2.195367 3.090974 2.763311 1.104591 3.491786 4.506928 5.318323 4.992343 6.049649 5.913242 4.566089 5.184600 6.324720 2.380417 4.064472 3.377445 2.581681 3.046077 3.809369 1.799549 0.000000 3.450610 3.973944 4.737231 5.358506 5.330966 5.885747 6.276829 2.184392 4.347523 2.742555 1.105462 2.747286 4.850375 5.935625 4.970448 6.398695 6.800406 5.778343 6.463246 7.291450 3.673369 5.192432 4.896163 3.147513 2.469952 3.744022 1.790361 1.793881 0.000000 2.924672 3.638917 2.864994 4.015494 2.937410 4.421271 5.015735 2.217732 4.998284 2.790406 3.498157 1.105085 2.576674 4.665043 2.271750 3.653722 4.888687 4.940277 5.805477 5.652084 5.161118 5.702217 5.513679 3.796894 3.160000 2.579195 3.791750 4.369286 3.749488 0.000000 3.540880 4.139418 4.144326 5.010218 4.341363 5.653042 6.139883 2.194154 5.215187 2.806288 2.719514 1.106422 3.978956 5.552018 3.621487 5.231631 6.315026 5.948068 6.721712 6.933605 4.998702 5.948130 5.864317 3.825176 2.620001 3.144365 3.041274 3.745774 2.483698 1.783888 0.000000 2.861545 2.854295 3.400718 3.544133 3.077380 4.816976 4.900475 2.196116 4.088393 3.509092 2.779448 1.104461 3.666815 3.892173 2.260033 4.024004 5.547237 5.315270 5.504547 5.612377 4.108173 4.606198 4.898716 4.355382 3.824281 3.807462 2.552443 3.793251 3.135790 1.800131 1.791204 0.000000 C10H20N2 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 0 148.12040000000002 AuxInfo=1/0/N:10,11,12,9,7,6,5,4,3,8,2,1/E:(1,2,3)/rA:32NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s8;s8;s8;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4824907 0.7896400 0.6903106 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= 6328 NPrTT= 31188 LenC2= 6174 LenP2D= 21430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.20D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -501.517581724637 -501.610980905592 -0.093399180955 -501.807770735531 -0.196789829939 -501.807705124100 0.000065611431 -501.809218420679 -0.001513296579 -501.809315672196 -0.000097251517 -501.809328157318 -0.000012485122 -501.809543679311 -0.000215521994 -501.809544011348 -0.000000332037 -501.809544140492 -0.000000129144 -501.809544276181 -0.000000135689 -501.809544279242 -0.000000003061 -501.809544279607 -0.000000000364 -501.809544279646 -0.000000000039 -501.809544279648 -0.000000000002 -501.809544280 15 4.991122757129e+02 -2.791094723226e+03 9.773933007634e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 2818572288 MDV= 2735520723 LenX= 2735520723 LenY= 2735494682 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.14D+02 1.98D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 9.37D+00 3.64D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 1.16D-02 9.33D-03. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 2.12D-06 1.25D-04. 41 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 9.87D-11 1.05D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 3.56D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 428 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.766 -0.708 115.162 -0.378 -0.396 104.416 200.090 -2.192 190.491 -3.216 0.992 176.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1170.100S 2017-07-17T19:22:27.000+02:00 -14.00021 -13.99577 -9.92662 -9.92141 -9.92020 -9.89696 -9.88650 -9.88523 -9.88448 -9.87342 -9.86992 -9.86827 -0.88132 -0.75646 -0.73862 -0.68330 -0.64010 -0.60913 -0.60737 -0.60239 -0.55888 -0.51281 -0.49497 -0.46191 -0.44530 -0.42635 -0.39826 -0.39168 -0.37865 -0.37459 -0.36910 -0.36042 -0.33726 -0.33412 -0.31669 -0.31524 -0.30929 -0.30786 -0.30359 -0.29994 -0.29534 -0.28691 -0.27284 -0.26941 -0.26858 -0.19918 -0.13296 0.07117 0.08183 0.09101 0.09644 0.10230 0.10423 0.11259 0.11959 0.12455 0.12907 0.13161 0.13829 0.14447 0.15277 0.15626 0.16193 0.17023 0.17522 0.17892 0.18577 0.18787 0.19784 0.20578 0.21219 0.21853 0.22372 0.23018 0.23898 0.24067 0.24174 0.24847 0.26165 0.27860 0.28736 0.29024 0.30060 0.30458 0.31365 0.32080 0.35043 0.35974 0.37017 0.37531 0.38208 0.38962 0.39894 0.40720 0.41357 0.41795 0.42735 0.43429 0.45285 0.45603 0.48077 0.48915 0.50043 0.51292 0.52550 0.53908 0.54018 0.59303 0.60834 0.66718 0.70581 0.71830 0.78729 0.81642 0.83104 0.90101 0.91157 0.92726 0.95238 0.96403 0.97466 1.00012 1.01401 1.02587 1.04671 1.05587 1.07364 1.09010 1.11188 1.11943 1.13100 1.14617 1.15207 1.16191 1.18128 1.19690 1.21581 1.22632 1.23435 1.25480 1.29209 1.31954 1.33137 1.34852 1.45039 1.47789 1.56237 1.61643 22.49623 22.53427 22.57669 22.61671 22.63049 22.65019 22.66198 22.66478 22.68701 22.69728 31.54889 31.55980 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 N N 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 H H -0.130306 -0.074899 -0.156480 -0.216535 -0.513838 -0.465147 -0.447080 0.336936 -0.630758 -0.710591 -0.746014 -0.727924 0.240226 0.261296 0.265015 0.214596 0.213458 0.232309 0.222914 0.218857 0.243628 0.214641 0.208527 0.232363 0.205319 0.204090 0.236549 0.218324 0.201233 0.208882 0.206021 0.234386 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.130306 -0.074899 0.083746 0.044761 -0.034227 -0.019380 -0.005309 0.336936 0.036039 -0.068819 -0.089907 -0.078636 0.00000 -2.86824451e-01 -2.30058115e-01 4.62368763e-02 1.33765961e+02 -7.08425312e-01 1.15162188e+02 -3.78302463e-01 -3.96062825e-01 1.04416234e+02 -14.4870 -3.7074 -0.0006 -0.0006 -0.0004 22.9266 60.2920 110.8911 163.7501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.1740 110.8518 163.6499 190.3241 209.2169 231.6899 278.5268 294.7554 305.8763 316.9787 322.2665 339.0550 367.9968 396.9630 443.3887 449.2809 494.5498 500.5513 583.9468 641.9302 711.0085 750.4969 781.7099 802.4276 820.2635 863.5738 887.4539 896.8943 902.7942 922.9050 936.6205 940.4386 958.0178 983.4242 993.9782 1017.8821 1034.3885 1037.7864 1051.1207 1070.8178 1113.8174 1126.0180 1135.7428 1166.9003 1190.0719 1194.7661 1209.9187 1221.3069 1230.2713 1250.3305 1256.4319 1269.3951 1288.4151 1293.1993 1300.1214 1357.8683 1363.5671 1387.6256 1414.6293 1445.5472 1452.0552 1454.0720 1457.3306 1466.1421 1471.9928 1475.8355 1480.5004 1485.1228 1502.5701 1511.9068 2937.3141 2972.2475 2977.6648 2983.2262 3000.2962 3014.3510 3038.9167 3041.3679 3061.8916 3066.5001 3069.1894 3072.6791 3079.2881 3083.4844 3089.0179 3089.9930 3094.3565 3097.8047 3100.0785 3139.0947 2.6924 2.8139 1.1136 1.5422 2.2500 1.6959 2.2522 1.2730 2.2089 2.2696 1.2886 1.4887 2.3119 2.3632 2.5201 2.2074 2.5583 2.8604 3.4113 4.6994 4.6133 4.0663 3.0133 1.4779 3.0278 2.4103 2.3968 2.4677 1.7195 1.6849 1.7503 1.4052 2.0541 2.1015 1.8411 1.4160 1.7789 1.5396 1.6742 2.0175 1.4043 1.3624 1.3398 2.2960 1.7435 1.9132 2.4492 1.2115 2.8583 3.0069 1.4032 1.5223 1.6251 1.5422 1.4427 1.2208 1.2141 1.2094 1.1505 1.0546 1.0624 1.0811 1.0750 1.0578 1.0793 1.0537 1.0566 1.0659 1.0525 1.0576 1.0439 1.0346 1.0348 1.0352 1.0623 1.0642 1.0654 1.0888 1.0994 1.0993 1.0981 1.0903 1.0993 1.1007 1.1000 1.1015 1.1000 1.0969 1.0910 1.0995 0.0057 0.0204 0.0176 0.0329 0.0580 0.0536 0.1029 0.0652 0.1218 0.1344 0.0788 0.1008 0.1845 0.2194 0.2919 0.2625 0.3687 0.4223 0.6854 1.1410 1.3741 1.3494 1.0849 0.5607 1.2003 1.0590 1.1122 1.1696 0.8257 0.8455 0.9047 0.7323 1.1108 1.1974 1.0717 0.8644 1.1214 0.9769 1.0898 1.3630 1.0265 1.0178 1.0182 1.8420 1.4549 1.6091 2.1124 1.0647 2.5489 2.7696 1.3051 1.4453 1.5894 1.5196 1.4368 1.3262 1.3300 1.3721 1.3565 1.2983 1.3198 1.3468 1.3452 1.3396 1.3779 1.3522 1.3645 1.3852 1.4000 1.4243 5.3064 5.3851 5.4060 5.4282 5.6342 5.6971 5.7969 5.9338 6.0728 6.0908 6.0944 6.0650 6.1412 6.1659 6.1840 6.1964 6.2054 6.2018 6.1774 6.3832 0.0724 0.5521 0.2375 2.3019 1.1920 0.4891 0.2781 0.2323 0.1905 0.4431 0.7981 1.2695 2.9784 0.2549 1.9335 4.2633 0.4925 2.9926 1.5943 6.1018 6.7363 2.3515 1.4740 3.3129 1.3684 9.8381 4.0095 7.4421 0.3370 2.6913 1.6553 0.8325 5.6434 17.7967 3.8542 0.6237 2.6149 2.5495 11.8384 7.4689 0.2408 4.3203 19.3759 11.9376 2.8844 7.2187 61.7093 0.3847 26.0196 6.6167 4.2349 1.3987 4.7315 9.0148 1.4803 29.6273 28.0136 23.0039 3.7898 7.8289 7.0966 5.5631 6.0651 7.3970 14.8639 9.7626 10.2701 3.2201 22.6458 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