Gaussian 09 GINC-KIMIK2021 CBGUSER 000052648 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,8,6,9,16,7,5,3,4,2,1/CRV:9.3,10.3,13.2,15.1/rA:37OO1N2NNCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s1s6;s3s6s7;s7;s6;s7;s8;s10;s11;s2s4s5;s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24913.inp" -scrdir="/scratch/" chk=000052648.chk nprocshared=4 mem=7GB #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 000052648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 16 4 9 16 35 16 36 37 8 9 11 17 9 10 12 13 18 14 19 20 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4404 1.4399 1.2303 1.3512 1.2907 1.3851 1.0095 1.3827 1.0145 1.0145 1.5256 1.4923 1.5229 1.0944 1.5029 1.5222 1.5228 1.5255 1.0936 1.5189 1.0947 1.0968 1.5204 1.0972 1.0954 1.0951 1.0964 1.0952 1.0937 1.0947 1.0951 1.0944 1.0941 1.0955 1.0932 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 7 4 3 3 16 16 16 36 8 8 8 9 9 11 1 1 1 9 9 10 1 1 1 6 6 13 3 3 6 7 7 7 14 14 19 6 6 6 15 15 21 7 7 7 23 23 24 8 8 8 26 26 27 10 10 10 29 29 30 11 11 11 32 32 33 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 8 9 16 35 35 36 37 37 9 11 17 11 17 17 9 10 12 10 12 12 6 13 18 13 18 18 6 7 7 14 19 20 19 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 110.9906 113.5222 119.0061 121.9938 119.0 121.1999 121.6667 117.1334 99.3264 112.4977 109.453 109.8959 113.6914 111.4553 102.2033 110.0817 108.3168 112.6085 111.6207 111.5383 107.3783 109.6216 106.6817 112.807 112.8503 107.3134 123.906 123.2137 112.8741 111.6393 110.7382 110.6901 108.1798 108.884 106.537 111.7576 110.7424 111.4252 108.7467 108.277 105.6596 112.0721 110.7557 111.7023 105.5937 109.2969 107.1257 112.0184 110.6938 110.4742 107.8311 106.9915 108.686 111.8308 112.0609 109.5926 108.8269 107.4997 106.8049 112.3633 110.9712 109.8739 108.3631 107.3383 107.7565 125.0365 122.9105 112.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 9 9 4 4 3 3 35 35 36 36 37 37 9 9 9 11 11 11 17 17 17 8 8 11 11 17 17 8 8 8 9 9 9 17 17 17 1 1 10 10 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 18 18 18 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 8 8 8 4 4 9 9 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 10 12 6 13 18 16 35 6 7 2 5 2 5 2 4 2 4 1 13 18 1 13 18 1 13 18 3 7 3 7 3 7 15 21 22 15 21 22 15 21 22 3 6 3 6 3 6 14 19 20 14 19 20 14 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -13.3252 106.5323 -131.2746 26.1643 -96.709 147.4 179.9972 0.0841 0.0064 179.0387 -0.0005 179.9901 179.9152 -0.0942 0.0028 -179.9881 179.9438 -0.0471 -26.0068 94.8782 -143.283 90.1799 -148.9351 -27.0963 -145.3375 -24.4525 97.3863 -162.1947 18.6841 79.6526 -99.4687 -46.0514 134.8273 71.6813 -49.7294 -167.0303 -178.6589 59.9304 -57.3705 -51.6909 -173.1017 69.5974 176.3272 -4.5445 58.2538 -122.6179 -68.1045 111.0238 68.009 -52.5964 -170.5226 -178.66 60.7346 -57.1916 -52.2575 -172.8629 69.2108 -49.695 67.9426 -172.7324 -161.4551 -43.8175 75.5075 71.6033 -170.7591 -51.4341 67.8034 -171.8092 -51.371 -51.7939 68.5935 -170.9683 -176.7071 -56.3197 64.1186 -53.4734 69.0369 -172.5794 68.6161 -168.8736 -50.49 -175.9822 -53.4719 64.9118 -64.4433 57.058 176.1256 58.1146 179.6158 -61.3166 172.4626 -66.0361 53.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 8917 LenP2D= 29259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.14D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00425 0.00439 0.00472 0.00476 0.00510 0.00750 0.00935 0.01288 0.01739 0.01903 0.01908 0.01920 0.01950 0.03472 0.03537 0.03771 0.04159 0.04195 0.04544 0.04692 0.04919 0.04952 0.05475 0.05523 0.05540 0.05550 0.05561 0.05583 0.05694 0.05713 0.05730 0.05770 0.06133 0.07098 0.07861 0.08352 0.08638 0.09080 0.12023 0.12243 0.12393 0.13628 0.15005 0.15804 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16029 0.16094 0.16393 0.16550 0.18267 0.19177 0.21543 0.21996 0.22134 0.24555 0.24995 0.25145 0.26603 0.28896 0.29850 0.30025 0.30333 0.30426 0.30476 0.31288 0.31674 0.33015 0.33993 0.34057 0.34115 0.34144 0.34199 0.34223 0.34232 0.34243 0.34253 0.34264 0.34297 0.34314 0.34324 0.34362 0.34404 0.34446 0.34581 0.34796 0.37588 0.38752 0.45229 0.45359 0.46029 0.47817 0.49078 0.56072 0.77960 0.90739 RFO step: Lambda=-2.03514211D-07. 1 2 0.00082157 0.00000076 0.00000047 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.83503 2.81570 2.37323 2.62206 2.47290 2.67749 1.94380 2.64301 1.92119 1.92351 2.93929 2.88904 2.95016 2.10137 2.89733 2.93914 2.91369 2.90768 2.08996 2.91346 2.09135 2.09185 2.91708 2.09152 2.09413 2.08406 2.08548 2.08604 2.08813 2.09181 2.08544 2.08729 2.08766 2.08883 2.08951 2.09237 2.08801 1.92087 2.06942 2.08344 2.10511 2.09399 2.03072 2.17585 2.07657 1.77893 1.96672 1.92043 1.95417 1.94574 1.89656 1.80297 1.92829 1.86424 1.94645 1.95146 1.96207 1.83377 1.95298 1.82558 1.98918 1.94275 1.91185 2.26688 2.08729 1.92895 1.99134 1.88720 1.87434 1.90730 1.93915 1.85919 1.96613 1.88906 1.91737 1.92099 1.91257 1.85428 1.92388 1.92929 1.91949 1.88545 1.90853 1.89660 1.94888 1.92786 1.91766 1.88831 1.88880 1.89087 1.92814 1.95459 1.92628 1.88842 1.88993 1.87436 1.94554 1.94255 1.93839 1.87734 1.87677 1.88014 2.17610 2.14448 1.96260 -0.26157 1.82218 -2.32197 0.50091 -1.66629 2.54863 3.12476 0.02192 0.00465 3.13218 0.01523 -3.13011 3.11833 -0.02702 0.00113 -3.13678 3.13178 -0.00614 -0.51353 1.63054 -2.47974 1.58390 -2.55522 -0.38231 -2.57975 -0.43568 1.73723 -2.78462 0.37003 1.39236 -1.73618 -0.73654 2.41810 1.34180 -0.78630 -2.80391 -2.94806 1.20703 -0.81058 -0.79124 -2.91934 1.34624 3.06939 -0.08372 0.99820 -2.15491 -1.21532 1.91475 1.07182 -1.05408 -3.05409 3.06655 0.94065 -1.05936 -1.00890 -3.13480 1.14838 -1.00631 1.07692 -3.11197 -2.96671 -0.88347 1.21081 1.11144 -3.08851 -0.99422 1.22365 -2.95736 -0.87226 -0.85389 1.24828 -2.94980 -3.04325 -0.94108 1.14403 -0.92276 1.18356 -3.01237 1.19202 -2.98484 -0.89759 -3.04463 -0.93831 1.14894 -1.01671 1.07929 -3.10917 1.09324 -3.09395 -0.99923 3.12630 -1.06088 1.03384 -0.00006 -0.00008 -0.00002 -0.00009 -0.00012 0.00006 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00005 0.00003 0.00000 0.00005 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00007 0.00007 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00014 0.00001 -0.00009 0.00001 0.00007 0.00004 0.00007 0.00000 0.00002 0.00015 0.00009 0.00002 -0.00001 0.00006 -0.00005 0.00004 0.00009 0.00001 0.00006 0.00003 0.00001 0.00007 0.00002 0.00003 0.00003 0.00005 -0.00001 0.00005 0.00001 0.00002 0.00003 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00003 0.00015 0.00003 0.00001 -0.00003 0.00010 -0.00002 -0.00008 -0.00005 0.00005 0.00003 -0.00005 -0.00002 0.00004 0.00010 -0.00009 0.00003 0.00002 -0.00001 -0.00005 0.00010 -0.00008 0.00006 -0.00007 0.00007 -0.00006 0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00012 0.00004 -0.00001 0.00000 -0.00013 -0.00002 0.00000 0.00009 -0.00001 -0.00003 0.00001 -0.00006 0.00003 0.00001 -0.00003 0.00001 -0.00003 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-0.00001 -0.00010 -0.00011 -0.00001 -0.00010 0.00016 0.00026 0.00016 -0.00005 -0.00012 -0.00015 -0.00012 -0.00019 -0.00022 0.00018 0.00011 0.00008 0.00099 0.00109 0.00118 0.00088 0.00098 0.00108 0.00089 0.00099 0.00108 0.00054 0.00065 0.00056 0.00070 0.00081 0.00072 0.00064 0.00075 0.00066 2.83482 2.81543 2.37322 2.62182 2.47277 2.67759 1.94388 2.64300 1.92118 1.92353 2.93936 2.88931 2.95025 2.10131 2.89749 2.93919 2.91371 2.90784 2.08996 2.91363 2.09135 2.09184 2.91716 2.09148 2.09423 2.08403 2.08549 2.08610 2.08812 2.09180 2.08548 2.08730 2.08764 2.08885 2.08949 2.09234 2.08804 1.92110 2.06937 2.08345 2.10521 2.09384 2.03072 2.17586 2.07654 1.77892 1.96670 1.92058 1.95405 1.94568 1.89661 1.80291 1.92838 1.86450 1.94639 1.95129 1.96202 1.83374 1.95330 1.82567 1.98900 1.94270 1.91174 2.26709 2.08716 1.92887 1.99139 1.88715 1.87441 1.90720 1.93912 1.85926 1.96637 1.88903 1.91729 1.92104 1.91235 1.85431 1.92387 1.92934 1.91938 1.88550 1.90859 1.89656 1.94889 1.92769 1.91768 1.88834 1.88886 1.89092 1.92805 1.95465 1.92624 1.88851 1.88985 1.87443 1.94569 1.94248 1.93825 1.87738 1.87675 1.88018 2.17614 2.14461 1.96243 -0.26171 1.82198 -2.32200 0.50095 -1.66620 2.54864 3.12477 0.02259 0.00617 3.13390 0.01414 -3.13056 3.11658 -0.02812 0.00107 -3.13748 3.13035 -0.00819 -0.51340 1.63095 -2.47967 1.58389 -2.55496 -0.38239 -2.57961 -0.43526 1.73730 -2.78465 0.36981 1.39241 -1.73632 -0.73643 2.41804 1.34154 -0.78676 -2.80434 -2.94841 1.20648 -0.81110 -0.79172 -2.92001 1.34559 3.06942 -0.08353 0.99818 -2.15477 -1.21509 1.91514 1.07211 -1.05365 -3.05375 3.06679 0.94104 -1.05907 -1.00898 -3.13474 1.14834 -1.00642 1.07691 -3.11208 -2.96681 -0.88348 1.21071 1.11160 -3.08825 -0.99406 1.22360 -2.95748 -0.87241 -0.85401 1.24809 -2.95002 -3.04307 -0.94097 1.14411 -0.92177 1.18465 -3.01119 1.19290 -2.98386 -0.89652 -3.04374 -0.93732 1.15002 -1.01616 1.07994 -3.10861 1.09394 -3.09314 -0.99851 3.12694 -1.06014 1.03450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000021 0.004906 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.884930e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 16 4 9 16 35 16 36 37 8 9 11 17 9 10 12 13 18 14 19 20 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.5002 1.49 1.2559 1.3875 1.3086 1.4169 1.0286 1.3986 1.0166 1.0179 1.5554 1.5288 1.5612 1.112 1.5332 1.5553 1.5419 1.5387 1.106 1.5417 1.1067 1.107 1.5437 1.1068 1.1082 1.1028 1.1036 1.1039 1.105 1.1069 1.1036 1.1045 1.1047 1.1054 1.1057 1.1072 1.1049 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 A68 7 4 3 3 16 16 16 36 8 8 8 9 9 11 1 1 1 9 9 10 1 1 1 6 6 13 3 3 6 7 7 7 14 14 19 6 6 6 15 15 21 7 7 7 23 23 24 8 8 8 26 26 27 10 10 10 29 29 30 11 11 11 32 32 33 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 8 9 16 35 35 36 37 37 9 11 17 11 17 17 9 10 12 10 12 12 6 13 18 13 18 18 6 7 7 14 19 20 19 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 110.0579 118.5691 119.3725 120.6137 119.9766 116.3517 124.6669 118.9785 101.925 112.6845 110.0327 111.9656 111.4824 108.6651 103.3024 110.4827 106.8129 111.5234 111.8105 112.4181 105.0673 111.8975 104.598 113.9716 111.3115 109.5412 129.8826 119.5927 110.5206 114.0956 108.1286 107.392 109.2805 111.1054 106.5235 112.6512 108.2353 109.8571 110.0644 109.5821 106.2422 110.2302 110.54 109.9789 108.0281 109.3509 108.6673 111.6628 110.458 109.8738 108.1922 108.2201 108.3389 110.4743 111.9899 110.3675 108.1982 108.2851 107.3931 111.471 111.2999 111.0614 107.5635 107.5312 107.7239 124.6814 122.8697 112.4486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 9 9 4 4 3 3 35 35 36 36 37 37 9 9 9 11 11 11 17 17 17 8 8 11 11 17 17 8 8 8 9 9 9 17 17 17 1 1 10 10 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 18 18 18 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 8 8 8 4 4 9 9 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 10 12 6 13 18 16 35 6 7 2 5 2 5 2 4 2 4 1 13 18 1 13 18 1 13 18 3 7 3 7 3 7 15 21 22 15 21 22 15 21 22 3 6 3 6 3 6 14 19 20 14 19 20 14 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -14.9869 104.4035 -133.0388 28.7 -95.4716 146.0256 179.0355 1.2558 0.2661 179.4607 0.8728 -179.3422 178.667 -1.5481 0.065 -179.7245 179.4379 -0.3516 -29.4231 93.4228 -142.0786 90.7509 -146.4032 -21.9046 -147.8085 -24.9626 99.536 -159.547 21.2009 79.7763 -99.4758 -42.2009 138.547 76.8793 -45.0516 -160.652 -168.9113 69.1578 -46.4426 -45.335 -167.2659 77.1338 175.8632 -4.7967 57.1928 -123.4671 -69.6329 109.7072 61.4106 -60.3943 -174.9863 175.7001 53.8953 -60.6967 -57.8059 -179.6108 65.7973 -57.6572 61.7032 -178.303 -169.9797 -50.6192 69.3745 63.681 -176.9586 -56.9648 70.1101 -169.4444 -49.9767 -48.9241 71.5214 -169.0109 -174.3654 -53.9199 65.5478 -52.8704 67.8131 -172.5964 68.2977 -171.0188 -51.4283 -174.4446 -53.7611 65.8294 -58.253 61.839 -178.1424 62.6378 -177.2703 -57.2516 179.1238 -60.7842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:15,14,13,12,11,10,8,6,9,16,7,5,3,4,2,1/CRV:9.3,10.3,13.2,15.1/rA:37OO1N2NNCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s1s6;s3s6s7;s7;s6;s7;s8;s10;s11;s2s4s5;s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.285767 0.000000 3.536151 2.752155 0.000000 4.461069 2.321368 1.351220 0.000000 6.717065 2.296544 3.552292 2.295354 0.000000 2.390174 4.906611 2.457997 2.662440 4.669038 0.000000 1.440382 5.119503 2.459612 3.642887 5.935074 2.495799 0.000000 1.439883 6.188702 3.540340 4.060205 6.134895 1.525602 2.373568 0.000000 2.290957 4.031764 1.290724 2.209951 4.500442 1.492274 1.502872 2.300486 0.000000 2.428439 5.356617 3.058788 4.303679 6.487351 3.614773 1.522164 3.330069 2.516838 0.000000 3.213007 5.295957 3.178498 3.132145 4.808074 1.522869 3.369387 2.534677 2.468350 4.754814 0.000000 2.402553 5.457153 3.115819 4.313842 6.498765 3.504558 1.522798 3.519815 2.502804 2.517507 3.812401 0.000000 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5.044990 2.923686 6.572881 2.824394 0.000000 2.738560 5.398640 3.232726 4.332155 6.418329 3.558705 2.171393 3.212707 2.726696 1.106693 4.975486 3.510618 3.008475 2.174511 6.100449 5.272478 3.896721 4.251216 0.000000 3.444204 4.435791 2.734731 4.012066 5.995069 4.141176 2.161861 4.245199 2.769749 1.106962 5.268050 2.834541 4.525579 2.198043 6.650949 4.661386 4.641105 5.248697 1.773971 0.000000 2.953026 6.231583 3.788993 4.210776 6.163509 2.177969 3.272565 2.705506 2.863887 4.803289 1.106785 3.365547 4.200663 5.705933 2.186350 5.497891 3.081913 2.548214 5.108262 5.290321 0.000000 4.021594 4.999148 3.082954 2.950439 4.551536 2.200123 3.811882 3.522346 2.712417 5.184361 1.108168 4.047001 4.756462 6.410653 2.181185 4.101476 2.639535 3.712580 5.386813 5.371251 1.771754 0.000000 2.664449 6.421675 4.162026 5.461675 7.679197 4.341207 2.183929 4.060966 3.494619 2.854950 4.704082 1.102835 5.098593 2.781539 6.075638 6.428577 5.370639 4.491782 3.841112 3.271999 4.037269 4.999013 0.000000 2.703163 5.669736 3.375999 4.422736 6.553558 3.373226 2.188438 3.617792 2.733323 3.530469 3.271829 1.103587 4.977457 4.119781 4.699008 5.454114 4.437536 3.944109 4.341405 3.811511 2.577362 3.389020 1.785351 0.000000 3.413740 4.778625 2.973605 4.223696 6.244014 4.135926 2.181506 4.470824 2.873253 2.797887 4.492921 1.103887 5.498518 3.393227 6.022616 4.941951 5.026774 5.128079 3.803380 2.611853 4.107006 4.405719 1.800442 1.793410 0.000000 2.874237 6.229847 3.881669 4.466939 6.418265 2.793795 3.204648 2.200861 3.047981 3.164606 4.299444 4.731547 1.104992 4.114280 4.899146 5.645829 2.674637 3.104424 2.296006 3.886808 4.712255 4.973137 5.177354 5.149599 5.315546 0.000000 3.458717 7.358233 4.942161 5.253909 7.059522 2.949925 4.286056 2.187111 3.949955 4.700781 4.070257 5.661150 1.106936 5.540844 4.090796 6.540682 2.652827 2.481544 3.995533 5.496288 4.544741 4.947961 6.092625 5.775196 6.420301 1.791666 0.000000 2.691006 7.780063 5.181618 5.909770 7.990986 3.531852 3.727826 2.177124 4.064605 3.860856 4.728608 5.042305 1.103566 4.257034 5.118582 7.197023 3.720624 2.546264 3.240448 4.857032 4.837264 5.652600 5.176490 5.371573 5.881028 1.789252 1.792170 0.000000 2.692077 7.392479 5.036781 6.334861 8.592572 4.852933 2.807541 3.913080 4.216919 2.188218 5.888734 3.357605 4.046770 1.104546 7.002792 7.362925 5.577500 4.517181 2.573475 3.110937 5.530368 6.487282 2.881489 4.225200 3.952067 3.965480 5.138995 3.645672 0.000000 3.571493 6.742375 4.811308 6.193573 8.331128 5.428110 2.945638 4.931166 4.359785 2.207472 6.311708 2.857899 5.344700 1.104742 7.658468 6.984419 6.223860 5.624966 3.104951 2.531088 5.901291 6.642406 2.322317 3.904233 2.989894 5.086393 6.448328 5.197423 1.789595 0.000000 4.016505 6.974038 5.149398 6.426729 8.471141 5.698594 3.545219 5.066730 4.731765 2.187470 6.906758 4.134181 4.948032 1.105362 8.124951 7.185306 6.246152 5.890765 2.463305 2.582595 6.720463 7.321909 3.845513 5.186984 4.290007 4.464704 6.014364 4.688748 1.791080 1.781107 0.000000 4.132766 7.639852 5.282812 5.301771 6.916113 2.841652 4.947336 2.985743 4.306457 6.221124 2.203410 5.593955 3.867432 7.152765 1.105723 6.629745 2.990039 2.338815 6.085655 6.874268 2.564427 3.111075 6.168769 5.017991 6.407224 4.658886 3.556218 4.531517 6.763882 7.651185 8.021361 0.000000 4.962791 6.662308 4.797899 4.361847 5.516880 2.867874 5.322893 3.758587 4.208748 6.525726 2.202398 6.025537 4.487897 7.733603 1.107234 5.517180 2.546670 3.590953 6.331431 6.939008 3.113800 2.544128 6.835842 5.473308 6.596441 4.942576 4.087288 5.416470 7.576157 8.239783 8.539949 1.785353 0.000000 5.104008 7.423235 5.444014 5.242073 6.530772 3.545428 5.573225 4.230626 4.746910 7.004286 2.197641 5.861422 5.351460 8.032419 1.104926 6.396948 3.756572 3.752084 7.056134 7.463001 2.523624 2.529408 6.559265 5.050302 6.505857 5.976741 5.150706 6.105204 7.792274 8.351042 8.978021 1.783122 1.786537 0.000000 4.727856 3.270856 2.106405 1.028616 2.497554 2.597511 4.080616 4.084533 2.550949 4.835139 2.998167 4.845430 4.646433 6.344864 3.799662 2.126487 2.205231 4.774100 4.710511 4.716568 3.913323 2.518607 5.900228 4.726180 4.874867 4.329309 4.777076 5.703571 6.688446 6.780606 6.968010 4.569374 3.445916 4.509618 0.000000 7.942751 2.535565 4.461138 3.262998 1.016648 6.073443 6.917311 7.517905 5.573116 7.257548 6.308535 7.379574 7.906613 8.745545 7.010638 2.062044 5.644301 8.273891 7.197353 6.649623 7.118142 5.490274 8.455096 7.369639 6.922602 7.321053 8.023818 8.935780 9.395694 9.019678 9.144913 7.914735 6.477400 7.460660 3.511033 0.000000 7.008827 3.263553 3.948178 2.562545 1.017877 4.853792 6.249187 6.334590 4.755718 6.823068 4.992466 6.869880 6.738363 8.357168 5.460779 2.147497 4.284811 6.972622 6.661856 6.467529 5.932194 4.261675 7.959401 6.724819 6.668887 6.311942 6.701016 7.819705 8.825868 8.744609 8.864177 6.351194 4.817425 5.937669 2.288419 1.752812 0.000000 0.5981197 0.3597680 0.2673114 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= 197 197 197 198 198 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 47985 LenC2= 8857 LenP2D= 28858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.41D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -745.013913915816 -744.952113651804 0.061800264011 -745.323312565842 -0.371198914038 -745.274876028378 0.048436537464 -745.400395232566 -0.125519204187 -745.466614766778 -0.066219534212 -745.467479086804 -0.000864320026 -745.467870140457 -0.000391053652 -745.467905065560 -0.000034925104 -745.467909368333 -0.000004302773 -745.467857805603 0.000051562730 -745.467858067725 -0.000000262122 -745.467858004462 0.000000063263 -745.467858182229 -0.000000177766 -745.467858191124 -0.000000008895 -745.467858191324 -0.000000000201 -745.467858191344 -0.000000000020 -745.467858191344 0.000000000000 -745.467858191 18 7.431356989862e+02 -4.182318240644e+03 1.471979780304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91123315e-01 -2.38411599e+00 -5.68033977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 7 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 1 1 1 -0.030668893 -0.008580035 0.014507157 0.005674221 0.038797738 0.007885241 -0.007468471 0.018083806 0.005392678 0.020918209 0.003220637 -0.001873613 0.009305899 -0.017649246 -0.004787307 -0.019965575 0.001643149 0.006143753 0.013564672 0.010843115 0.003864763 -0.009258008 -0.016710821 -0.020857904 0.003039239 0.007584134 -0.003942206 -0.003140943 0.011158357 -0.004592007 0.002985538 -0.010923399 0.007063126 0.001179876 -0.001926246 0.013502063 -0.000399732 -0.001272495 -0.006356252 -0.007976667 0.007908139 -0.003289225 0.003228256 -0.006805368 0.003991640 0.012784093 -0.011278849 -0.004629777 0.005745004 -0.003202662 -0.006548151 -0.002494576 -0.005778580 0.005787845 0.002446629 -0.005124279 -0.005856957 0.007390492 0.001299062 0.001867380 -0.004918724 0.004066860 0.002276106 0.006749227 0.003972440 0.002860998 -0.005621762 0.002297719 -0.002266013 0.003376550 -0.004798901 0.002293049 0.002528920 0.005158076 -0.000758750 0.004464176 0.005955937 -0.002528483 0.001796165 -0.006606872 -0.004408185 -0.005593854 -0.000955404 0.000158376 -0.003909098 -0.005148057 0.001004991 -0.000635536 0.002222146 0.005895173 -0.002921619 0.005074826 -0.004412838 -0.006241451 -0.002514481 -0.002444882 0.004092582 -0.003337767 -0.006282126 0.001833001 -0.005443073 0.004434748 -0.002355072 -0.012469216 -0.003300309 -0.001233284 0.005880141 0.001450734 0.001700515 -0.004640530 -0.001244838 0.038797738 0.008517127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.490415810592 -745.490436058631 -0.000020248040 -745.490435201978 0.000000856653 -745.490436259826 -0.000001057848 -745.490436281635 -0.000000021809 -745.490436286631 -0.000000004997 -745.490436286995 -0.000000000363 -745.490436287015 -0.000000000021 -745.490436287037 -0.000000000022 -745.490436287 9 7.418341979731e+02 -4.119584831703e+03 1.441618112986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85929 0.94497 0.93887 1.13590 0.99965 1.25868 0.37995 0.22396 0.41357 1.13253 0.85919 0.97715 0.83999 1.29325 1.01932 1.06846 0.44856 0.22477 0.38670 1.15988 0.83004 0.89933 0.78341 0.85339 1.13425 0.88465 -0.07461 0.21149 0.24878 1.15916 0.83118 0.82998 0.70202 0.92726 0.97271 1.19872 0.13732 0.16921 0.47186 1.15909 0.83139 0.82007 0.72153 0.97046 0.97925 1.20116 0.23183 0.19057 0.54675 1.17431 0.81399 0.72037 0.63675 0.87918 0.86522 0.88847 0.08544 0.02974 0.09064 1.17452 0.81378 0.74386 0.52818 0.78081 0.80804 0.90429 -0.01106 -0.04932 0.01551 1.17450 0.81396 0.74382 0.57910 0.84809 0.81674 0.86164 0.08109 0.10830 0.07374 1.17439 0.81388 0.75783 0.43893 0.88883 0.87692 0.79334 -0.04771 0.07826 0.22684 1.17431 0.81416 0.72650 0.62321 0.89248 0.87620 0.88856 0.11246 0.11280 0.15726 1.17431 0.81420 0.72409 0.63613 0.92651 0.85107 0.87242 0.22660 0.05850 0.13570 1.17424 0.81421 0.72696 0.71168 0.93632 0.92485 0.85376 0.24470 0.23152 0.13800 1.17425 0.81430 0.72701 0.68582 0.92911 0.91872 0.86548 0.25016 0.21452 0.13394 1.17424 0.81434 0.72329 0.69390 0.87709 0.91385 0.91727 0.16194 0.22121 0.22777 1.17425 0.81435 0.72448 0.68584 0.91763 0.86791 0.91664 0.22412 0.13806 0.22843 1.17451 0.81456 0.79878 0.10124 0.84238 0.86237 0.78242 0.13626 0.05156 0.14678 0.51265 0.28408 0.51922 0.26035 0.51579 0.28864 0.50993 0.25133 0.51235 0.25029 0.51447 0.27425 0.51031 0.24900 0.51151 0.27121 0.50741 0.26096 0.51103 0.26969 0.50867 0.28201 0.50830 0.25144 0.50859 0.25231 0.51254 0.26968 0.51086 0.27592 0.51129 0.26803 0.51091 0.28855 0.51016 0.26065 0.49712 0.22331 0.48723 0.16784 0.49457 0.20658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N 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 H H H -0.287280 -0.249912 0.069385 -0.399426 -0.652095 -0.184102 0.291374 -0.100980 -0.001512 -0.377939 -0.419526 -0.756213 -0.713301 -0.724884 -0.691705 0.289136 0.203268 0.220431 0.195572 0.238748 0.237363 0.211273 0.240683 0.217276 0.231624 0.219277 0.209323 0.240265 0.239097 0.217782 0.213216 0.220687 0.200548 0.229186 0.279571 0.344937 0.298855 0.00000 5.68617732e-01 -2.39505758e+00 -6.47408330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4453 -6.0876 -1.6455 6.4696 -92.7386 -101.6087 -97.0406 -16.2035 -3.3432 1.1063 4.3907 -4.4794 0.0887 -16.2035 -3.3432 1.1063 131.2799 -19.4678 3.0169 -25.6374 -43.0754 -29.7579 3.2279 1.8498 -0.1292 -1.5365 -2639.3514 -2027.9789 -651.6328 -136.3266 -102.1217 -89.7533 3.7706 4.9804 7.0172 -926.6591 -639.8112 -421.3749 18.9175 -7.5056 -12.1777 0 -745.4904363 7.727E-9 4.197E-5 3.264405,-3.3303245,0.0659194,-12.0469113,-2.4855606,0.8224973 C01 [X(C11H21N3O2)] 0.5686177 -2.3950576 -0.6474083 @ 0.000114851 -0.000030320 -0.000032683 -0.000015726 -0.000012337 -0.000027537 -0.000016983 -0.000070740 0.000064364 -0.000166401 0.000027996 -0.000026825 -0.000051601 -0.000020379 -0.000042346 -0.000063966 -0.000068310 -0.000006249 -0.000136638 -0.000023892 -0.000014143 -0.000076501 0.000086242 0.000046779 0.000201112 0.000067201 -0.000025319 0.000040751 0.000026502 -0.000023067 -0.000023338 -0.000032043 0.000005625 -0.000006851 -0.000021087 0.000053761 0.000010307 0.000016865 -0.000056226 -0.000038518 0.000047538 0.000029231 -0.000001076 -0.000021876 -0.000012993 0.000123659 0.000030847 0.000050893 0.000019438 0.000025510 0.000009175 0.000011029 -0.000004534 0.000012657 -0.000000521 -0.000008990 0.000001138 -0.000004066 -0.000015808 0.000013387 0.000009606 -0.000001279 -0.000012745 0.000025695 -0.000000075 0.000003106 0.000011335 -0.000002280 -0.000021622 0.000010655 0.000009514 -0.000009304 0.000017911 0.000010536 -0.000006514 -0.000003508 -0.000004159 0.000016675 -0.000001472 -0.000000981 0.000028483 -0.000010413 -0.000000423 0.000001839 0.000010166 -0.000008257 0.000003306 0.000005378 -0.000003981 -0.000001466 -0.000000591 -0.000014041 0.000002128 0.000011905 -0.000003010 -0.000000267 -0.000010060 0.000012448 -0.000000705 -0.000003258 0.000006339 0.000009117 0.000012220 -0.000015737 -0.000051457 -0.000007036 0.000018304 -0.000009314 0.000002505 -0.000001305 0.000029119 206.13659999999993 AuxInfo=1/0/N:15,14,13,12,11,10,8,6,9,16,7,5,3,4,2,1/CRV:9.3,10.3,13.2,15.1/rA:37OO1N2NNCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s1s6;s3s6s7;s7;s6;s7;s8;s10;s11;s2s4s5;s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052648 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,8,6,9,16,7,5,3,4,2,1/CRV:9.3,10.3,13.2,15.1/rA:37OO1N2NNCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s1s6;s3s6s7;s7;s6;s7;s8;s10;s11;s2s4s5;s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25530.inp" -scrdir="/scratch/" chk=000052648-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000051 0.192317 0.027703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.928385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.6420546304 202 468 202 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:15,14,13,12,11,10,8,6,9,16,7,5,3,4,2,1/CRV:9.3,10.3,13.2,15.1/rA:37OO1N2NNCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s1s6;s3s6s7;s7;s6;s7;s8;s10;s11;s2s4s5;s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412641 0.000000 3.621334 2.817612 0.000000 4.681656 2.368476 1.387535 0.000000 7.008663 2.332360 3.630926 2.340313 0.000000 2.417501 5.187277 2.572037 2.952804 5.072113 0.000000 1.500233 5.115317 2.458605 3.736380 6.059894 2.516208 0.000000 1.490002 6.424950 3.663391 4.344067 6.528718 1.555408 2.450331 0.000000 2.379052 4.123553 1.308604 2.318260 4.657236 1.528814 1.533199 2.395679 0.000000 2.510522 5.231667 3.027694 4.328124 6.498607 3.660127 1.555324 3.409826 2.553326 0.000000 3.267287 5.691844 3.361841 3.487596 5.324350 1.561156 3.444739 2.594114 2.561247 4.858656 0.000000 2.442572 5.426170 3.128138 4.391395 6.594297 3.530093 1.541856 3.604880 2.546494 2.573991 3.883946 0.000000 2.509520 6.902603 4.343586 4.925042 6.949515 2.594516 3.325043 1.538676 3.270716 3.657585 3.894621 4.732297 0.000000 3.066833 6.602170 4.507100 5.843194 8.012567 4.893802 2.598832 4.270270 3.945363 1.541738 5.980250 3.092407 4.438696 0.000000 4.320080 6.854561 4.709833 4.559230 6.031428 2.583847 4.813694 3.279257 3.929785 6.155357 1.543654 5.349934 4.303934 7.234539 0.000000 5.984096 1.255859 2.421015 1.416868 1.398621 4.369593 4.878819 5.738759 3.608027 5.237133 4.803637 5.365264 6.227232 6.720102 5.814308 0.000000 3.332416 5.129697 2.870718 2.818381 4.637904 1.111997 3.387913 2.200183 2.195215 4.249260 2.187444 4.533869 2.639326 5.577496 2.708703 4.162925 0.000000 2.067341 7.325588 4.574036 5.157420 7.266622 2.211971 3.293371 1.105957 3.301258 4.374678 2.633074 4.158137 2.174639 5.044990 2.923686 6.572881 2.824393 0.000000 2.738560 5.398640 3.232726 4.332155 6.418329 3.558705 2.171393 3.212706 2.726696 1.106693 4.975486 3.510618 3.008475 2.174511 6.100449 5.272479 3.896721 4.251216 0.000000 3.444204 4.435791 2.734730 4.012067 5.995069 4.141176 2.161862 4.245200 2.769750 1.106961 5.268051 2.834542 4.525580 2.198043 6.650949 4.661387 4.641105 5.248697 1.773971 0.000000 2.953026 6.231583 3.788993 4.210776 6.163509 2.177968 3.272564 2.705506 2.863887 4.803289 1.106785 3.365547 4.200664 5.705933 2.186351 5.497892 3.081913 2.548214 5.108262 5.290321 0.000000 4.021594 4.999148 3.082954 2.950439 4.551535 2.200123 3.811882 3.522346 2.712417 5.184360 1.108169 4.047001 4.756463 6.410653 2.181186 4.101476 2.639535 3.712579 5.386813 5.371251 1.771754 0.000000 2.664448 6.421674 4.162026 5.461675 7.679196 4.341207 2.183929 4.060966 3.494619 2.854950 4.704082 1.102835 5.098593 2.781540 6.075638 6.428577 5.370639 4.491783 3.841112 3.271999 4.037268 4.999013 0.000000 2.703163 5.669736 3.375999 4.422736 6.553557 3.373225 2.188438 3.617792 2.733323 3.530469 3.271829 1.103588 4.977457 4.119782 4.699008 5.454114 4.437536 3.944109 4.341405 3.811512 2.577361 3.389020 1.785352 0.000000 3.413739 4.778625 2.973605 4.223697 6.244015 4.135926 2.181506 4.470824 2.873253 2.797886 4.492922 1.103886 5.498518 3.393227 6.022616 4.941952 5.026774 5.128079 3.803380 2.611854 4.107006 4.405718 1.800441 1.793410 0.000000 2.874237 6.229847 3.881668 4.466939 6.418265 2.793795 3.204648 2.200861 3.047981 3.164606 4.299443 4.731547 1.104993 4.114280 4.899146 5.645829 2.674637 3.104424 2.296005 3.886808 4.712255 4.973137 5.177354 5.149599 5.315545 0.000000 3.458717 7.358233 4.942161 5.253908 7.059522 2.949925 4.286056 2.187110 3.949955 4.700781 4.070256 5.661150 1.106936 5.540844 4.090796 6.540683 2.652826 2.481544 3.995533 5.496289 4.544741 4.947961 6.092625 5.775196 6.420301 1.791666 0.000000 2.691006 7.780063 5.181618 5.909770 7.990986 3.531852 3.727826 2.177124 4.064605 3.860857 4.728607 5.042305 1.103566 4.257034 5.118581 7.197023 3.720624 2.546264 3.240448 4.857032 4.837264 5.652599 5.176490 5.371573 5.881028 1.789251 1.792170 0.000000 2.692077 7.392479 5.036781 6.334861 8.592572 4.852933 2.807541 3.913080 4.216919 2.188219 5.888734 3.357606 4.046771 1.104546 7.002792 7.362926 5.577500 4.517181 2.573475 3.110937 5.530368 6.487283 2.881489 4.225201 3.952067 3.965480 5.138996 3.645672 0.000000 3.571493 6.742374 4.811308 6.193573 8.331128 5.428110 2.945638 4.931166 4.359785 2.207471 6.311707 2.857899 5.344699 1.104742 7.658468 6.984419 6.223859 5.624966 3.104951 2.531088 5.901291 6.642405 2.322317 3.904233 2.989893 5.086392 6.448328 5.197423 1.789595 0.000000 4.016505 6.974038 5.149398 6.426729 8.471141 5.698594 3.545220 5.066730 4.731765 2.187470 6.906758 4.134182 4.948032 1.105362 8.124951 7.185306 6.246152 5.890766 2.463305 2.582595 6.720463 7.321909 3.845514 5.186985 4.290007 4.464703 6.014364 4.688748 1.791080 1.781107 0.000000 4.132767 7.639852 5.282813 5.301770 6.916113 2.841652 4.947335 2.985743 4.306457 6.221124 2.203409 5.593955 3.867432 7.152766 1.105723 6.629745 2.990038 2.338815 6.085655 6.874268 2.564428 3.111075 6.168769 5.017991 6.407224 4.658886 3.556218 4.531517 6.763882 7.651185 8.021361 0.000000 4.962792 6.662308 4.797900 4.361846 5.516880 2.867874 5.322893 3.758587 4.208748 6.525726 2.202398 6.025537 4.487897 7.733604 1.107234 5.517180 2.546670 3.590953 6.331431 6.939008 3.113800 2.544128 6.835842 5.473307 6.596441 4.942576 4.087288 5.416470 7.576157 8.239783 8.539950 1.785352 0.000000 5.104008 7.423236 5.444015 5.242073 6.530772 3.545427 5.573224 4.230626 4.746910 7.004286 2.197640 5.861422 5.351460 8.032419 1.104926 6.396949 3.756571 3.752083 7.056133 7.463001 2.523625 2.529408 6.559265 5.050302 6.505857 5.976740 5.150706 6.105203 7.792274 8.351042 8.978021 1.783121 1.786537 0.000000 4.727856 3.270856 2.106405 1.028616 2.497554 2.597511 4.080616 4.084533 2.550949 4.835139 2.998168 4.845430 4.646433 6.344865 3.799662 2.126487 2.205231 4.774100 4.710511 4.716569 3.913323 2.518607 5.900228 4.726180 4.874868 4.329309 4.777076 5.703571 6.688446 6.780606 6.968010 4.569374 3.445916 4.509619 0.000000 7.942751 2.535566 4.461139 3.262998 1.016648 6.073443 6.917311 7.517905 5.573116 7.257548 6.308535 7.379574 7.906613 8.745546 7.010638 2.062044 5.644301 8.273891 7.197353 6.649624 7.118142 5.490274 8.455096 7.369639 6.922603 7.321054 8.023818 8.935780 9.395694 9.019678 9.144913 7.914735 6.477401 7.460660 3.511033 0.000000 7.008827 3.263555 3.948179 2.562545 1.017878 4.853793 6.249187 6.334590 4.755718 6.823069 4.992466 6.869880 6.738364 8.357169 5.460780 2.147498 4.284812 6.972621 6.661856 6.467530 5.932194 4.261676 7.959401 6.724819 6.668888 6.311942 6.701016 7.819705 8.825869 8.744610 8.864178 6.351194 4.817425 5.937669 2.288419 1.752812 0.000000 C11H21N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:15,14,13,12,11,10,8,6,9,16,7,5,3,4,2,1/CRV:9.3,10.3,13.2,15.1/rA:37OO1N2NNCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s1s6;s3s6s7;s7;s6;s7;s8;s10;s11;s2s4s5;s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5981197 0.3597680 0.2673114 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= 47985 LenC2= 8857 LenP2D= 28858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.41D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -745.054135286826 -744.926718200405 0.127417086421 -745.326457536476 -0.399739336071 -745.311885828260 0.014571708216 -745.419416458764 -0.107530630504 -745.487952501602 -0.068536042838 -745.489850216789 -0.001897715187 -745.490399922881 -0.000549706092 -745.490489474880 -0.000089551999 -745.490499122300 -0.000009647420 -745.490450151830 0.000048970470 -745.490450353537 -0.000000201707 -745.490450418503 -0.000000064966 -745.490450547716 -0.000000129213 -745.490450574744 -0.000000027028 -745.490450575472 -0.000000000728 -745.490450575550 -0.000000000078 -745.490450575572 -0.000000000023 -745.490450575588 -0.000000000015 -745.490450576 19 7.418341146558e+02 -4.119584601756e+03 1.441617981894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390142. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 2.55D+02 9.28D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 8.26D+01 2.26D+00. 111 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 2.37D-01 6.04D-02. 111 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.28D-04 1.39D-03. 55 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 1.04D-08 9.06D-06. 5 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 7.08D-13 8.02D-08. 1 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 3.49D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 505 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.108 -0.422 159.100 2.358 6.357 115.267 296.172 -18.053 264.827 11.548 18.681 183.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2575.100S 2017-05-18T10:31:48.000+02:00 -18.75238 -18.72688 -14.05918 -14.03868 -14.02301 -10.03073 -9.95595 -9.95458 -9.94138 -9.92663 -9.91271 -9.89994 -9.89016 -9.88426 -9.87633 -9.87075 -0.96800 -0.93027 -0.91563 -0.83551 -0.77503 -0.74177 -0.70898 -0.67964 -0.65440 -0.63547 -0.59717 -0.56639 -0.55714 -0.55076 -0.53469 -0.51717 -0.49539 -0.46737 -0.45178 -0.42226 -0.41745 -0.40259 -0.39834 -0.39378 -0.38608 -0.37017 -0.35992 -0.35601 -0.35036 -0.34674 -0.33544 -0.33238 -0.32903 -0.32183 -0.31422 -0.30867 -0.30161 -0.29774 -0.28837 -0.27961 -0.26121 -0.22750 -0.22625 -0.20922 -0.20538 -0.19647 -0.04842 0.01560 0.01813 0.06157 0.06384 0.07553 0.07902 0.08972 0.09447 0.10498 0.10634 0.11718 0.12479 0.13169 0.13220 0.13708 0.14155 0.15131 0.15380 0.15569 0.16016 0.16065 0.16446 0.17347 0.17704 0.17831 0.19117 0.19429 0.20361 0.21492 0.21839 0.22471 0.23198 0.23437 0.24388 0.25147 0.25466 0.26587 0.27636 0.28317 0.28654 0.28904 0.30160 0.30371 0.31466 0.32157 0.32642 0.33300 0.34292 0.35290 0.35476 0.37809 0.38389 0.39022 0.39641 0.40655 0.41427 0.42387 0.43812 0.44405 0.45369 0.46290 0.47380 0.47997 0.48796 0.51307 0.51341 0.52890 0.53741 0.54596 0.56235 0.56634 0.57417 0.60195 0.62178 0.65107 0.67287 0.69322 0.69448 0.71209 0.77447 0.79553 0.80697 0.82845 0.84279 0.86610 0.88144 0.89578 0.91553 0.92937 0.95235 0.95597 0.96554 0.98906 1.00085 1.01751 1.02683 1.05225 1.06292 1.07381 1.07900 1.09733 1.10134 1.10969 1.11573 1.12366 1.14607 1.15017 1.16527 1.18296 1.20415 1.21386 1.23453 1.25606 1.27744 1.31238 1.33399 1.37353 1.40986 1.42685 1.44934 1.56550 1.65553 1.80679 22.35090 22.43230 22.54290 22.55854 22.60680 22.63888 22.64421 22.64490 22.67624 22.69288 22.70252 31.43148 31.44047 31.55770 41.54525 41.58486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N 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 H H H -0.287213 -0.249920 0.069435 -0.399397 -0.652095 -0.184097 0.291245 -0.100999 -0.001566 -0.377963 -0.419514 -0.756196 -0.713243 -0.724852 -0.691744 0.289138 0.203280 0.220432 0.195569 0.238742 0.237366 0.211289 0.240676 0.217285 0.231623 0.219274 0.209315 0.240241 0.239087 0.217767 0.213204 0.220704 0.200563 0.229200 0.279572 0.344941 0.298852 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 O O N N N C C C C C C C C C C C -0.287213 -0.249920 0.069435 -0.119825 -0.008302 0.019182 0.291245 0.119433 -0.001566 0.056347 0.029142 -0.066612 -0.044413 -0.054793 -0.041278 0.289138 0.00000 4.55095382e-01 2.40820741e+00 6.86587156e-01 1.83108223e+02 -4.21519670e-01 1.59099945e+02 2.35755905e+00 6.35683152e+00 1.15267085e+02 -11.4359 -6.1008 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