Gaussian 09 GINC-KIMIK2080 CBGUSER 000126062 EM64L-G09RevD.01 1-Jul-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 280.05589999999984 0 1 AuxInfo=1/0/N:10,9,8,7,13,14,15,16,12,17,6,5,11,1,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s2s3;s11;s12;s12;s13;s14;s1s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11269.inp" -scrdir="/scratch/" chk=000126062.chk nprocshared=4 mem=3GB #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 000126062 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 5 11 28 6 29 30 6 7 18 8 19 9 20 21 10 22 23 10 24 25 26 27 12 13 14 15 31 16 32 17 33 17 34 1.8898 1.2282 1.4479 1.3844 1.014 1.467 1.0194 1.018 1.5415 1.5348 1.0984 1.5373 1.0966 1.5285 1.0968 1.0971 1.5286 1.0976 1.0972 1.5255 1.0961 1.0963 1.0962 1.0963 1.4856 1.3795 1.3796 1.3948 1.0859 1.3949 1.0851 1.395 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 6 6 29 3 3 3 6 6 7 4 4 4 5 5 8 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 2 2 3 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 28 28 29 30 30 6 7 18 7 18 18 5 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 3 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 122.3152 117.0368 120.1806 109.6066 110.7737 106.0211 110.889 110.4688 106.3484 112.5598 108.8351 107.4733 109.7118 109.4423 107.3683 111.7216 110.0784 108.4099 112.5351 109.7144 110.0687 108.91 109.0598 106.3554 112.9202 108.9636 110.2865 108.8486 109.4377 106.1471 111.9067 109.3906 109.9969 109.4338 109.4893 106.4726 111.6865 109.3176 110.2552 109.3437 109.6856 106.4067 124.9908 119.2463 115.753 118.8819 118.8742 122.2439 118.8814 122.0246 119.0931 118.884 123.3879 117.6931 120.0024 119.0878 120.9097 119.9916 119.116 120.8909 119.9934 120.0098 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 28 28 28 5 5 28 28 29 29 29 30 30 30 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 4 4 4 5 5 5 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 3 3 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 6 7 18 2 12 2 12 5 8 19 5 8 19 4 8 19 4 8 19 4 8 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 15 87.9274 -146.5682 -30.2413 -84.2334 41.2709 157.5979 -0.0011 -178.8408 171.9199 -6.9198 56.6904 179.6042 -62.9239 -59.9556 62.9582 -179.5698 -164.4373 74.0064 -46.4956 71.2394 -50.317 -170.8189 -47.7892 -169.3456 70.1525 -72.8704 165.7031 48.9995 51.6843 -69.7423 173.5541 171.5046 50.0781 -66.6255 -70.0506 168.8728 52.7351 51.6614 -69.4153 174.4471 173.1333 52.0566 -64.081 -53.4756 -174.923 68.4628 68.4082 -53.0392 -169.6534 -175.9158 62.6368 -53.9774 -53.764 -174.904 68.4556 67.378 -53.762 -170.4025 -177.0215 61.8385 -54.802 54.1806 175.3054 -68.3653 175.6031 -63.272 53.0572 -68.0485 53.0764 169.4057 -25.9866 154.0859 152.924 -27.0035 -179.9171 -0.272 0.0079 179.653 179.9242 -2.2774 -0.0008 177.7976 -0.0165 179.9062 -179.6721 0.2506 0.0023 179.5512 -177.9217 1.6272 179.9766 0.0182 0.0553 -179.9031 -179.9694 -0.011 0.4898 -179.5518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 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 34 34 34 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= 9180 NPrTT= 45844 LenC2= 8382 LenP2D= 27556. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 7.52D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00474 0.00521 0.00631 0.00836 0.00848 0.01164 0.01517 0.01892 0.01914 0.01958 0.02087 0.02153 0.02157 0.02159 0.02162 0.02202 0.02251 0.02287 0.02353 0.03581 0.04058 0.04119 0.04429 0.04633 0.04718 0.04796 0.04850 0.05218 0.05502 0.05581 0.05899 0.06295 0.06920 0.08139 0.08153 0.08155 0.08331 0.08448 0.09350 0.12094 0.13023 0.14197 0.14681 0.15956 0.15966 0.15979 0.16004 0.16024 0.16138 0.17038 0.17222 0.18526 0.20785 0.21901 0.22042 0.22196 0.24071 0.24999 0.25200 0.25571 0.26263 0.27648 0.27860 0.29066 0.29262 0.29454 0.30047 0.33706 0.33855 0.33927 0.33996 0.34012 0.34048 0.34078 0.34098 0.34105 0.34156 0.34688 0.35157 0.35185 0.35307 0.36025 0.36177 0.38771 0.42503 0.43151 0.44093 0.44639 0.45890 0.46479 0.47171 0.47987 0.49205 0.50638 0.85999 RFO step: Lambda=-5.54701893D-08. 1 2 0.00055032 0.00000049 0.00000118 0.00000111 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 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 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 3.70886 2.40980 2.79561 2.61394 1.92868 2.78465 1.93397 1.93368 2.98222 2.92349 2.09049 2.92794 2.08865 2.92949 2.09435 2.09186 2.92690 2.09580 2.08744 2.92557 2.09136 2.10126 2.09136 2.09701 2.85236 2.67908 2.68175 2.66395 2.06861 2.66911 2.07191 2.66689 2.06643 2.66517 2.06658 2.12075 2.06430 2.09227 2.00237 2.02029 1.96944 1.94106 1.92616 1.85279 1.94645 1.87014 1.92417 1.97376 1.93107 1.86475 1.92641 1.86275 1.90161 1.96943 1.88216 1.91446 1.89755 1.93803 1.85788 1.96631 1.89955 1.89053 1.90171 1.93053 1.87269 1.93906 1.91344 1.92727 1.93027 1.90342 1.84834 1.94153 1.91717 1.91980 1.92342 1.90808 1.85175 2.12512 2.11769 2.04037 2.04514 2.16297 2.07483 2.11288 2.06063 2.10965 2.10879 2.11348 2.06018 2.07376 2.10485 2.10458 2.07539 2.10416 2.10358 2.08277 2.07988 2.12050 1.41020 -2.70318 -0.61820 -1.61501 0.55480 2.63978 -0.01103 3.13435 3.01235 -0.12545 1.19912 -2.91279 -0.84511 -1.14241 1.02886 3.09654 -2.87336 1.23602 -0.82794 1.25153 -0.92228 -2.98624 -0.85564 -3.02945 1.18977 -1.23186 2.95529 0.93877 0.93485 -1.16119 3.10548 3.01011 0.91407 -1.10244 -1.24524 2.92679 0.89608 0.95281 -1.15834 3.09413 2.99282 0.88167 -1.14905 -0.94723 -3.08606 1.16710 1.13994 -0.99889 -3.02892 -3.10489 1.03947 -0.99056 -0.97747 -3.11186 1.13932 1.13245 -1.00194 -3.03394 -3.09620 1.05259 -0.97941 0.95120 3.08197 -1.17243 3.08028 -1.07214 0.95664 -1.17707 0.95370 2.98248 -0.31200 2.80506 2.82582 -0.34030 3.13981 0.00666 0.02147 -3.11168 -3.13372 -0.03396 -0.01706 3.08271 -0.00884 3.13428 3.12407 -0.01599 0.00021 3.13085 -3.10080 0.02984 -3.14118 -0.00866 -0.00111 3.13140 -3.13774 0.01291 0.01480 -3.11773 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00007 0.00006 0.00002 0.00004 -0.00005 0.00000 -0.00006 0.00005 -0.00003 0.00004 -0.00001 0.00001 -0.00013 -0.00011 0.00024 -0.00002 -0.00004 0.00006 -0.00004 -0.00014 0.00017 -0.00002 0.00000 0.00001 -0.00005 0.00007 -0.00002 -0.00008 0.00009 -0.00001 -0.00005 -0.00007 0.00012 0.00000 0.00001 -0.00004 -0.00091 -0.00090 -0.00095 -0.00042 -0.00028 0.00049 0.00063 -0.00081 -0.00071 -0.00084 0.00236 0.00246 0.00233 0.00023 0.00027 0.00005 0.00034 0.00039 0.00016 0.00014 0.00019 -0.00003 -0.00003 0.00000 0.00008 -0.00019 -0.00015 -0.00007 0.00008 0.00012 0.00020 -0.00031 -0.00025 -0.00028 -0.00031 -0.00025 -0.00028 -0.00001 0.00004 0.00002 -0.00013 -0.00018 -0.00022 -0.00010 -0.00015 -0.00020 -0.00022 -0.00027 -0.00032 0.00001 -0.00004 -0.00006 -0.00003 -0.00007 -0.00010 -0.00002 -0.00006 -0.00009 0.00025 0.00030 0.00034 0.00031 0.00035 0.00039 0.00030 0.00035 0.00038 0.00011 0.00017 -0.00003 0.00003 0.00007 0.00005 0.00002 -0.00001 -0.00006 -0.00009 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00004 -0.00005 0.00005 -0.00004 -0.00002 0.00007 -0.00003 0.00005 3.70895 2.40990 2.79568 2.61385 1.92866 2.78501 1.93413 1.93382 2.98198 2.92340 2.09050 2.92788 2.08862 2.92945 2.09436 2.09184 2.92688 2.09577 2.08741 2.92555 2.09133 2.10125 2.09134 2.09699 2.85222 2.67908 2.68171 2.66391 2.06859 2.66911 2.07190 2.66685 2.06641 2.66512 2.06655 2.12065 2.06427 2.09249 2.00142 2.01954 1.96863 1.94091 1.92609 1.85272 1.94657 1.87027 1.92419 1.97373 1.93095 1.86455 1.92657 1.86289 1.90165 1.96942 1.88221 1.91450 1.89750 1.93811 1.85777 1.96632 1.89955 1.89054 1.90166 1.93054 1.87272 1.93900 1.91350 1.92729 1.93031 1.90337 1.84834 1.94147 1.91722 1.91976 1.92346 1.90807 1.85176 2.12499 2.11758 2.04061 2.04512 2.16293 2.07489 2.11284 2.06049 2.10982 2.10878 2.11349 2.06019 2.07371 2.10492 2.10456 2.07531 2.10425 2.10357 2.08271 2.07982 2.12062 1.41020 -2.70317 -0.61824 -1.61592 0.55390 2.63883 -0.01144 3.13408 3.01284 -0.12483 1.19832 -2.91350 -0.84595 -1.14005 1.03133 3.09887 -2.87313 1.23629 -0.82789 1.25187 -0.92189 -2.98608 -0.85550 -3.02926 1.18974 -1.23189 2.95529 0.93885 0.93466 -1.16134 3.10541 3.01020 0.91419 -1.10224 -1.24555 2.92654 0.89580 0.95250 -1.15859 3.09385 2.99281 0.88171 -1.14903 -0.94736 -3.08624 1.16687 1.13984 -0.99904 -3.02911 -3.10511 1.03919 -0.99088 -0.97746 -3.11190 1.13926 1.13242 -1.00201 -3.03404 -3.09622 1.05253 -0.97950 0.95145 3.08227 -1.17209 3.08058 -1.07178 0.95704 -1.17677 0.95405 2.98287 -0.31189 2.80523 2.82579 -0.34027 3.13989 0.00671 0.02149 -3.11169 -3.13378 -0.03404 -0.01705 3.08268 -0.00883 3.13427 3.12410 -0.01598 0.00016 3.13082 -3.10082 0.02983 -3.14114 -0.00871 -0.00106 3.13137 -3.13776 0.01298 0.01477 -3.11767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003452 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.339496e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 5 11 28 6 29 30 6 7 18 8 19 9 20 21 10 22 23 10 24 25 26 27 12 13 14 15 31 16 32 17 33 17 34 1.9626 1.2752 1.4794 1.3832 1.0206 1.4736 1.0234 1.0233 1.5781 1.547 1.1062 1.5494 1.1053 1.5502 1.1083 1.107 1.5488 1.109 1.1046 1.5481 1.1067 1.1119 1.1067 1.1097 1.5094 1.4177 1.4191 1.4097 1.0947 1.4124 1.0964 1.4113 1.0935 1.4103 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 6 6 29 3 3 3 6 6 7 4 4 4 5 5 8 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 2 2 3 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 28 28 29 30 30 6 7 18 7 18 18 5 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 3 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 121.5101 118.2757 119.878 114.7276 115.7541 112.8408 111.2144 110.3609 106.1573 111.5231 107.151 110.2466 113.0879 110.642 106.8424 110.3753 106.7275 108.954 112.8399 107.8397 109.6907 108.7218 111.0412 106.4487 112.6611 108.8364 108.3196 108.9598 110.611 107.2973 111.1001 109.6323 110.4245 110.5962 109.0579 105.9021 111.2414 109.846 109.9963 110.204 109.3248 106.0973 121.7605 121.3347 116.9045 117.1776 123.9291 118.8788 121.0592 118.0652 120.8738 120.8249 121.0937 118.0396 118.8175 120.5988 120.5836 118.9111 120.5594 120.5264 119.3338 119.1685 121.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 28 28 28 5 5 28 28 29 29 29 30 30 30 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 4 4 4 5 5 5 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 3 3 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 18 6 7 18 2 12 2 12 5 8 19 5 8 19 4 8 19 4 8 19 4 8 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 80.7984 -154.8806 -35.42 -92.5334 31.7876 151.2482 -0.6319 179.5852 172.5949 -7.188 68.7048 -166.8905 -48.4213 -65.4552 58.9494 177.4187 -164.6313 70.8188 -47.4376 71.7073 -52.8426 -171.099 -49.0247 -173.5747 68.1689 -70.5805 169.3255 53.7877 53.563 -66.531 177.9312 172.4667 52.3726 -63.1652 -71.3471 167.693 51.3415 54.5921 -66.3678 177.2807 171.4759 50.516 -65.8355 -54.2721 -176.8183 66.8698 65.3139 -57.2322 -173.5442 -177.8969 59.557 -56.755 -56.0048 -178.2964 65.2785 64.8846 -57.407 -173.8321 -177.3993 60.3091 -56.1161 54.4998 176.5841 -67.1754 176.4868 -61.4289 54.8117 -67.4412 54.6431 170.8837 -17.8761 160.7182 161.9078 -19.498 179.898 0.3818 1.2301 -178.2862 -179.5491 -1.9457 -0.9773 176.6262 -0.5064 179.5811 178.9963 -0.9163 0.0121 179.3844 -177.6627 1.7095 -179.9761 -0.4963 -0.0636 179.4163 -179.7795 0.7399 0.8481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.05589999999984 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5.266344 3.735752 5.917710 6.462031 2.099294 6.829608 6.839515 4.341660 0.000000 3.028542 4.904887 5.860527 8.809047 7.153473 7.582877 8.330440 8.047514 8.768022 9.125188 4.678456 3.453237 2.179990 3.924219 1.093510 3.451160 2.181235 7.206082 6.838879 9.228729 8.269556 7.259853 8.594744 9.729037 8.115299 9.576357 9.998839 5.993288 8.775683 9.621854 2.528090 5.019531 0.000000 3.022621 5.845056 5.034665 8.785751 6.476737 7.367958 6.894487 7.340997 6.894692 7.734729 4.763416 3.454468 3.921254 2.182099 3.450907 1.093588 2.179872 6.928567 7.204891 7.980086 6.516081 6.441310 8.201083 7.519804 5.927270 7.942947 8.754157 4.467599 9.113766 9.229881 5.015455 2.484147 4.352046 0.000000 1.0013735 0.1128119 0.1071498 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9180 NPrTT= 45844 LenC2= 8352 LenP2D= 27285. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 8.31D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -702.401921101942 -702.343312511982 0.058608589960 -702.612238519762 -0.268926007780 -702.686094716896 -0.073856197134 -702.769067551586 -0.082972834691 -702.771387590876 -0.002320039289 -702.772128817356 -0.000741226481 -702.772245427953 -0.000116610596 -702.772253859622 -0.000008431670 -702.772254306887 -0.000000447265 -702.772254364278 -0.000000057391 -702.772254370164 -0.000000005886 -702.772254370868 -0.000000000704 -702.772254370899 -0.000000000031 -702.772254370934 -0.000000000034 -702.772254371 15 6.914993639480e+02 -3.951375998764e+03 1.396706246592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450128. IVT= 147153 IEndB= 147153 NGot= 402653184 MDV= 179573862 LenX= 179573862 LenY= 179531396 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.85589120e-01 -1.42048126e+00 3.31452679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024159534 -0.009259826 -0.004176389 -0.021442815 0.059991500 0.010236226 0.008345323 -0.000798454 0.002030193 -0.007463282 0.007139287 -0.001452531 0.001651713 0.002142274 0.008121474 -0.008776678 -0.002015926 -0.005916937 -0.000192105 -0.003957639 0.000872148 0.002786879 -0.000423482 -0.003334438 -0.003976145 -0.003198696 0.002267342 -0.000393778 -0.002945246 -0.002612090 0.009851825 -0.042735359 -0.010163063 -0.036298699 0.000980101 0.005000800 0.016905728 0.011075592 -0.008187935 0.015527705 -0.020500292 0.002321519 0.009320258 0.011723385 -0.006359214 0.003118774 -0.017024463 0.005040960 -0.009907631 0.002940019 0.001594798 0.001042842 0.007226566 0.000178064 0.004967127 0.003685141 0.000114820 -0.006030121 0.003604599 0.001917046 0.003689506 0.002013060 0.005828355 0.007347054 -0.002631998 -0.001878048 -0.001992597 0.005275662 -0.002989012 -0.001922701 -0.005808939 0.004093871 0.007822119 -0.005117807 -0.002242091 -0.002191829 -0.005123175 -0.004439890 -0.007598008 0.002106408 0.001353281 0.003675077 -0.003800285 -0.002065632 0.000646388 0.013407064 0.000925805 -0.010460885 -0.007591944 0.000576277 -0.005309898 0.004151449 0.001405909 -0.005307509 -0.001410253 0.003278628 0.004906088 0.001508274 -0.002160655 0.003500742 -0.004626600 0.000820411 0.059991500 0.010670657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.790672910888 -702.790689344629 -0.000016433741 -702.790688877188 0.000000467440 -702.790689512555 -0.000000635367 -702.790689593715 -0.000000081160 -702.790689602032 -0.000000008318 -702.790689602363 -0.000000000330 -702.790689602393 -0.000000000030 -702.790689602409 -0.000000000016 -702.790689602 9 6.903517923801e+02 -3.913529338173e+03 1.378612996064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450128. IVT= 147153 IEndB= 147153 NGot= 402653184 MDV= 179573862 LenX= 179573862 LenY= 179531396 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= 21115 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731907 -14.029433 -13.971558 -10.003360 -9.975099 -9.936585 -9.935362 -9.934923 -9.933693 -9.930303 -9.926182 -9.924427 -9.906051 -9.905954 -9.899169 -9.891076 -0.945182 -0.849876 -0.811368 -0.802861 -0.759746 -0.737888 -0.701039 -0.694855 -0.673436 -0.655960 -0.584761 -0.573723 -0.556465 -0.554453 -0.537369 -0.504550 -0.488139 -0.457319 -0.438816 -0.436961 -0.427346 -0.421322 -0.407466 -0.401622 -0.397822 -0.392227 -0.372564 -0.358689 -0.355087 -0.350281 -0.341704 -0.337005 -0.332298 -0.329405 -0.322887 -0.316787 -0.288879 -0.282976 -0.273532 -0.268000 -0.261341 -0.250216 -0.228334 -0.226092 -0.204737 -0.172853 -0.081406 -0.060369 -0.053204 0.000904 0.036813 0.042581 0.050630 0.054367 0.055361 0.085284 0.093965 0.096206 0.097133 0.101720 0.114726 0.115920 0.131273 0.142441 0.145667 0.150224 0.156142 0.159814 0.165511 0.172636 0.177051 0.181930 0.185069 0.188949 0.195026 0.202256 0.209498 0.216251 0.218710 0.228160 0.233413 0.242502 0.254399 0.258504 0.269326 0.281177 0.285665 0.289962 0.298509 0.305812 0.312272 0.320577 0.321889 0.332463 0.342820 0.347643 0.358466 0.364004 0.366924 0.375534 0.380772 0.385936 0.388302 0.395778 0.404163 0.409970 0.412325 0.417564 0.421066 0.431039 0.445278 0.447159 0.457830 0.464621 0.480388 0.482795 0.487294 0.493598 0.500543 0.509335 0.537437 0.545043 0.563721 0.596217 0.599015 0.609471 0.621061 0.653171 0.663693 0.671461 0.685491 0.708694 0.727648 0.744989 0.757120 0.768648 0.821920 0.843229 0.849598 0.877204 0.898895 0.909670 0.928580 0.945752 0.953571 0.960545 0.971091 0.980217 0.995878 1.018485 1.040707 1.060216 1.063293 1.099572 1.115456 1.122413 1.128433 1.145109 1.154458 1.173182 1.194480 1.212500 1.255325 1.266227 1.310957 1.322352 1.344566 1.416320 1.436328 1.483187 1.567173 1.725501 7.465182 22.271195 22.463473 22.477775 22.548552 22.567271 22.594827 22.608739 22.647925 22.655949 22.665649 22.678516 22.685135 22.758981 31.494112 31.519577 41.574944 29.117685 22.044892 22.049137 15.956846 15.957466 15.958765 15.954248 15.954141 15.954850 15.954751 15.959886 15.954292 15.958768 15.957048 15.958457 15.957406 2.418401 2.042446 1.392538 1.738473 0.967556 1.454213 1.611443 1.444981 1.459499 1.558194 1.630797 1.472709 1.422747 1.387651 1.532854 1.255632 1.303943 1.088632 1.201931 1.374958 1.249126 1.239649 1.206513 1.342943 1.195826 1.153142 1.138239 1.719447 1.209598 1.405976 1.260084 1.272834 1.245302 1.414734 1.548762 1.230044 1.166735 0.994257 1.332645 1.342845 0.758905 1.145038 1.351172 1.767684 2.346006 1.730154 1.651675 1.392166 1.432370 1.904291 0.940885 0.654351 0.311774 1.189117 0.354015 1.429056 1.233116 1.135986 1.368756 1.134403 1.167992 1.290335 1.555371 1.266615 1.200321 1.297205 1.201482 1.525943 1.377335 1.297650 1.435350 1.481799 1.565580 1.257253 1.070871 1.417199 1.316144 1.426778 1.368434 1.499659 1.253529 1.425643 2.065915 1.497835 1.418060 1.517684 1.377252 1.414677 1.454645 1.601231 1.524114 1.341483 1.401174 1.587589 1.650961 1.583566 1.569895 1.512857 1.502608 1.733346 1.861576 1.723031 1.559901 1.879421 2.011470 2.211247 1.810698 1.912919 2.040020 2.625576 1.987036 2.261644 1.829845 1.791731 2.104725 2.382737 1.933518 2.319507 2.276780 1.954404 1.774556 2.465894 2.219827 2.290233 3.037754 2.460774 2.258168 1.981916 2.167354 2.014499 1.717660 1.845327 2.267068 2.106431 2.328607 2.295115 2.509286 2.937388 2.520846 2.788133 2.885732 2.863736 2.851850 3.003063 2.877821 2.991465 3.041350 2.998562 3.027820 3.056238 3.051710 2.934705 2.933669 2.712199 2.758708 2.781478 2.652091 2.661975 2.810202 2.773523 2.665606 2.771914 2.696910 2.956712 2.741822 2.739786 3.060391 3.128636 2.906405 3.456317 3.624388 5.167608 3.356812 57.405843 57.421707 57.405262 57.407661 57.399170 57.412965 57.412733 57.389030 57.368096 57.387031 57.391760 57.389800 57.381957 80.072519 80.072974 105.843555 6.903517923801D+02 PT3206.400S Sat Jul 1 16:21:12 2017 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.036400 -0.246680 -0.406753 -0.504460 -0.098921 -0.199871 -0.468968 -0.436869 -0.424120 -0.419830 0.137442 0.300575 -0.366546 -0.381223 -0.172466 -0.193026 -0.241310 0.269018 0.272807 0.203416 0.230672 0.196354 0.237884 0.221604 0.186844 0.215201 0.210544 0.308001 0.259638 0.243969 0.283458 0.239610 0.255579 0.252026 0.00000 -9.93658 -9.93536 -9.93492 -9.93369 -9.93030 -9.92618 -9.92443 -9.90605 -9.90595 -9.89917 -9.89108 -0.94518 -0.84988 -0.81137 -0.80286 -0.75975 -0.73789 -0.70104 -0.69486 -0.67344 -0.65596 -0.58476 -0.57372 -0.55647 -0.55445 -0.53737 -0.50455 -0.48814 -0.45732 -0.43882 -0.43696 -0.42735 -0.42132 -0.40747 -0.40162 -0.39782 -0.39223 -0.37256 -0.35869 -0.35509 -0.35028 -0.34170 -0.33701 -0.33230 -0.32941 -0.32289 -0.31679 -0.28888 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0.51236 0.28942 0.51305 0.26547 0.51346 0.29436 0.51215 0.25903 0.51457 0.26996 0.51575 0.30603 0.51487 0.27471 0.51478 0.28917 0.49816 0.19975 0.50144 0.22280 0.50351 0.23974 0.50790 0.20931 0.51640 0.26303 0.51181 0.23278 0.51223 0.23530 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.018259 -0.287493 -0.414243 -0.572070 -0.044876 -0.164772 -0.466937 -0.415128 -0.411921 -0.405189 0.159694 0.272026 -0.346453 -0.346196 -0.185759 -0.196312 -0.203695 0.256469 0.267891 0.198215 0.221473 0.192171 0.228816 0.215473 0.178223 0.210421 0.196057 0.302094 0.275760 0.256752 0.282790 0.220571 0.255412 0.252477 0.00000 -9.28129863e-01 -1.30460215e+00 4.15350163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3591 -3.3160 1.0557 4.2042 -112.1123 -111.1397 -114.0293 4.8114 -7.1850 -2.6140 0.3148 1.2874 -1.6022 4.8114 -7.1850 -2.6140 -204.5341 26.6645 21.4311 -36.9480 26.3940 34.8410 -46.9774 11.2542 7.2166 -22.2357 -8566.8863 -1089.4434 -515.7601 237.2994 -83.4820 128.0474 -7.3540 106.7139 14.8426 -1523.1171 -1562.7990 -272.0078 25.1134 11.4476 73.1344 0 -702.7906896 6.32E-9 2.251E-5 0.2340382,0.9571558,-1.191194,3.5771654,-5.341893,-1.9434383 C01 [X(C13H17Br1N2O1)] -0.9281299 -1.3046022 0.4153502 @ 0.000001362 0.000002752 -0.000006090 -0.000008341 0.000042516 0.000007617 0.000031430 0.000022607 -0.000022214 -0.000028202 -0.000009960 -0.000061358 -0.000065193 -0.000012541 0.000009761 0.000055176 -0.000013970 0.000039019 0.000035528 0.000008699 -0.000018098 -0.000007389 0.000027608 -0.000003521 -0.000005717 0.000003630 0.000002012 -0.000000923 -0.000005167 -0.000010946 0.000023664 -0.000126249 0.000018751 0.000013032 0.000030907 0.000003693 0.000018997 0.000010979 0.000004727 -0.000032363 0.000016381 -0.000010553 -0.000001521 -0.000003643 0.000007379 0.000026091 -0.000010427 -0.000010317 -0.000045712 0.000007464 0.000001617 0.000009189 -0.000013936 0.000006758 -0.000010146 0.000010594 0.000011014 -0.000000666 -0.000014532 0.000003822 -0.000011797 -0.000012316 -0.000007353 -0.000009884 0.000011506 -0.000001483 0.000003232 0.000007263 0.000003499 0.000009368 -0.000004446 -0.000021549 -0.000004423 0.000001017 -0.000014494 -0.000003547 0.000014546 -0.000006821 0.000009823 0.000004145 -0.000005758 -0.000021015 0.000005830 -0.000000217 0.000012270 -0.000004846 0.000037965 0.000011436 0.000007961 0.000039930 -0.000015818 -0.000008145 0.000019193 0.000011080 0.000001193 -0.000010136 -0.000001371 -0.000003267 0.000012213 0.000002350 0.000005845 -0.000018061 280.05589999999984 AuxInfo=1/0/N:10,9,8,7,13,14,15,16,12,17,6,5,11,1,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s2s3;s11;s12;s12;s13;s14;s1s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000126062 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.05589999999984 0 1 AuxInfo=1/0/N:10,9,8,7,13,14,15,16,12,17,6,5,11,1,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s2s3;s11;s12;s12;s13;s14;s1s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11934.inp" -scrdir="/scratch/" chk=000126062-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126062 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000247 0.000058 0.045244 0.015645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.320422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.7738789170 205 471 205 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 34 34 34 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 0 280.05589999999984 AuxInfo=1/0/N:10,9,8,7,13,14,15,16,12,17,6,5,11,1,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s2s3;s11;s12;s12;s13;s14;s1s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.995915 0.000000 7.074283 2.323028 0.000000 10.590903 4.266753 3.819398 0.000000 8.542561 2.833223 1.479372 2.546712 0.000000 9.199274 3.354469 2.523615 1.473575 1.578123 0.000000 9.329511 4.275187 2.484848 3.178333 1.547042 2.583644 0.000000 9.316851 4.505416 3.119807 2.486326 2.567830 1.549400 2.977533 0.000000 9.464864 5.240761 3.121102 3.759298 2.580371 3.024154 1.550217 2.556001 0.000000 10.063764 5.533737 3.720844 3.128762 3.007891 2.578514 2.554972 1.548847 1.548143 0.000000 6.291496 1.275213 1.383237 4.484855 2.498179 3.269835 3.755314 4.078537 4.498297 4.962193 0.000000 4.784131 2.430310 2.466004 5.909407 3.854887 4.595074 4.900103 5.101112 5.399290 5.947168 1.509402 0.000000 4.242156 2.848714 3.716725 6.731778 4.979428 5.497750 6.182768 6.075481 6.716970 7.110060 2.498598 1.417709 0.000000 4.243157 3.712586 2.956277 6.708993 4.425344 5.324665 5.091393 5.541670 5.346551 6.107077 2.585231 1.419123 2.442772 0.000000 2.925314 4.251656 4.908710 8.085390 6.264675 6.800154 7.359408 7.220561 7.765210 8.205118 3.812909 2.461573 1.409700 2.830720 0.000000 2.922193 4.878153 4.358602 8.069274 5.832575 6.663002 6.464242 6.777881 6.608719 7.349711 3.871700 2.462327 2.827788 1.412430 2.461791 0.000000 1.962646 5.073856 5.145671 8.657561 6.603242 7.283452 7.460178 7.507184 7.699097 8.290495 4.329113 2.821493 2.428338 2.431078 1.411260 1.410349 0.000000 8.821493 2.500772 2.079213 2.690165 1.106241 2.178044 2.191257 3.500066 3.530907 3.979760 2.603522 4.064693 5.041792 4.817024 6.387489 6.211599 6.865302 0.000000 8.707352 2.772843 2.638202 2.082505 2.171668 1.105265 3.503142 2.175941 3.978178 3.516592 2.908609 4.175794 4.840893 5.123502 6.157589 6.386969 6.807593 2.518916 0.000000 10.373358 4.852663 3.417395 2.888155 2.161516 2.848428 1.108282 3.381199 2.175862 2.826528 4.571264 5.840504 7.056685 6.140060 8.295489 7.526911 8.480911 2.450179 3.852387 0.000000 9.064984 4.464864 2.688845 4.168451 2.184663 3.541850 1.106965 3.987827 2.204721 3.522921 3.856562 4.835130 6.169456 4.847886 7.264020 6.173016 7.247010 2.547542 4.331187 1.774382 0.000000 8.364326 4.331790 2.826729 3.423709 2.842864 2.177206 3.378650 1.109046 2.828209 2.178330 3.686015 4.434259 5.391790 4.762374 6.419298 5.900420 6.619522 3.847471 2.436394 4.054665 4.213041 0.000000 9.994958 5.166518 4.105593 2.651796 3.517185 2.167198 3.981010 1.104625 3.517788 2.196284 4.897666 5.899659 6.721901 6.430329 7.852510 7.606699 8.227426 4.318874 2.526392 4.206454 5.032905 1.782887 0.000000 10.238107 6.237437 4.108166 4.531792 3.528484 4.023110 2.186502 3.519335 1.106698 2.197033 5.490181 6.340353 7.697468 6.148152 8.700010 7.355974 8.532002 4.354559 5.029868 2.488412 2.538240 3.844294 4.365362 0.000000 8.559925 5.164397 2.874550 4.498112 2.897692 3.461832 2.200606 2.852558 1.111940 2.181134 4.206977 4.826379 6.170356 4.557156 7.083569 5.724459 6.874188 3.918643 4.215077 3.102192 2.535414 2.674279 3.857550 1.770745 0.000000 10.296497 6.395355 4.495481 4.108334 4.011545 3.530065 3.515906 2.188050 2.192024 1.106699 5.717460 6.522774 7.671039 6.531753 8.654776 7.658998 8.630195 5.032351 4.341749 3.839486 4.368507 2.495644 2.537378 2.550222 2.485921 0.000000 11.076961 6.058543 4.454934 2.864184 3.431417 2.874301 2.851528 2.192218 2.182930 1.109690 5.665512 6.795995 7.933520 7.052360 9.101432 8.341936 9.262925 4.209107 3.893618 2.673469 3.860147 3.098442 2.514656 2.496202 3.092857 1.771219 0.000000 6.782177 3.229590 1.020615 4.445210 2.158864 3.083808 2.636452 3.197346 2.810523 3.561639 2.088431 2.619207 3.978694 2.615584 4.970458 3.957770 4.941222 2.961006 3.318367 3.709301 2.740114 2.680401 4.231157 3.737586 2.227752 4.141411 4.457148 0.000000 10.761698 4.057268 4.130385 1.023413 2.888676 2.116711 3.700016 3.403513 4.560832 4.108413 4.550285 6.029331 6.726709 6.970103 8.120651 8.327497 8.813865 2.625022 2.369569 3.336225 4.545394 4.232187 3.560226 5.321483 5.274536 5.115096 3.832495 4.915732 0.000000 11.238918 5.045808 4.277086 1.023258 2.877827 2.128104 2.983267 2.765219 3.472127 2.870168 5.143557 6.559254 7.502482 7.215346 8.839902 8.598605 9.307086 3.078975 2.987790 2.408910 3.983621 3.811886 2.970692 4.034021 4.393191 3.848418 2.293887 4.782148 1.705119 0.000000 5.109137 2.488636 3.990169 6.456463 5.026958 5.369614 6.389473 6.127725 7.049331 7.298831 2.649089 2.160660 1.094659 3.425086 2.183862 3.922074 3.430186 4.933200 4.567605 7.145834 6.480156 5.571035 6.666160 8.074926 6.647898 7.937860 8.023478 4.474915 6.319415 7.309845 0.000000 5.078719 4.074663 2.699848 6.475999 4.067264 5.115050 4.419744 5.217957 4.574903 5.518745 2.845413 2.196160 3.446558 1.096410 3.926171 2.157085 3.414453 4.573607 5.145963 5.499071 4.074223 4.503112 6.197912 5.266344 3.735752 5.917710 6.462031 2.099294 6.829607 6.839515 4.341659 0.000000 3.028542 4.904887 5.860527 8.809047 7.153473 7.582877 8.330439 8.047514 8.768022 9.125188 4.678456 3.453237 2.179991 3.924220 1.093510 3.451160 2.181236 7.206081 6.838879 9.228729 8.269556 7.259853 8.594743 9.729037 8.115300 9.576358 9.998839 5.993288 8.775682 9.621854 2.528090 5.019531 0.000000 3.022620 5.845056 5.034665 8.785751 6.476738 7.367958 6.894487 7.340997 6.894693 7.734729 4.763416 3.454469 3.921254 2.182099 3.450906 1.093588 2.179871 6.928566 7.204891 7.980087 6.516081 6.441311 8.201083 7.519804 5.927270 7.942948 8.754157 4.467599 9.113766 9.229881 5.015455 2.484148 4.352046 0.000000 C13H17BrN2O 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 0 280.05589999999984 AuxInfo=1/0/N:10,9,8,7,13,14,15,16,12,17,6,5,11,1,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,17.1/rA:34BrO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s2s3;s11;s12;s12;s13;s14;s1s15s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0013734 0.1128120 0.1071498 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= 9180 NPrTT= 45844 LenC2= 8352 LenP2D= 27285. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 8.31D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 201 201 201 201 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -702.439657210329 -701.788728777518 0.650928432811 -702.329900154595 -0.541171377077 -702.423636302431 -0.093736147837 -702.748361067269 -0.324724764838 -702.772461329357 -0.024100262088 -702.788273380456 -0.015812051099 -702.790381028723 -0.002107648267 -702.790607188819 -0.000226160096 -702.790651117361 -0.000043928541 -702.790656462440 -0.000005345079 -702.790656701789 -0.000000239349 -702.790656787304 -0.000000085515 -702.790656794505 -0.000000007200 -702.790656796409 -0.000000001905 -702.790656796532 -0.000000000123 -702.790656796523 0.000000000009 -702.790656797 17 6.903520529951e+02 -3.913529838868e+03 1.378613250159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450468. IVT= 147493 IEndB= 147493 NGot= 402653184 MDV= 179573522 LenX= 179573522 LenY= 179531056 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227313178. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.87D-15 1.00D-09 XBig12= 4.50D+02 1.11D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.87D-15 1.00D-09 XBig12= 1.24D+02 1.90D+00. 102 vectors produced by pass 2 Test12= 8.87D-15 1.00D-09 XBig12= 5.92D-01 1.85D-01. 102 vectors produced by pass 3 Test12= 8.87D-15 1.00D-09 XBig12= 6.55D-04 3.63D-03. 64 vectors produced by pass 4 Test12= 8.87D-15 1.00D-09 XBig12= 9.91D-08 3.60D-05. 6 vectors produced by pass 5 Test12= 8.87D-15 1.00D-09 XBig12= 7.25D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 8.87D-15 1.00D-09 XBig12= 1.68D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 483 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.654 7.830 157.534 -11.096 8.600 104.790 414.835 22.519 322.836 -30.023 24.172 165.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.800S Sat Jul 1 16:31:26 2017 -18.73191 -14.02943 -13.97156 -10.00336 -9.97509 -9.93658 -9.93535 -9.93491 -9.93369 -9.93030 -9.92618 -9.92442 -9.90605 -9.90595 -9.89917 -9.89107 -0.94518 -0.84987 -0.81136 -0.80286 -0.75974 -0.73789 -0.70104 -0.69485 -0.67344 -0.65596 -0.58476 -0.57372 -0.55646 -0.55445 -0.53737 -0.50455 -0.48814 -0.45732 -0.43881 -0.43696 -0.42734 -0.42132 -0.40746 -0.40162 -0.39782 -0.39222 -0.37256 -0.35869 -0.35508 -0.35028 -0.34170 -0.33700 -0.33230 -0.32940 -0.32289 -0.31679 -0.28888 -0.28297 -0.27353 -0.26800 -0.26135 -0.25021 -0.22833 -0.22609 -0.20473 -0.17285 -0.08140 -0.06036 -0.05320 0.00091 0.03681 0.04258 0.05065 0.05436 0.05538 0.08529 0.09397 0.09621 0.09714 0.10172 0.11472 0.11593 0.13128 0.14244 0.14568 0.15023 0.15615 0.15982 0.16551 0.17264 0.17705 0.18193 0.18507 0.18895 0.19504 0.20226 0.20950 0.21626 0.21871 0.22816 0.23342 0.24251 0.25440 0.25852 0.26934 0.28118 0.28567 0.28996 0.29852 0.30581 0.31228 0.32060 0.32190 0.33248 0.34284 0.34765 0.35847 0.36402 0.36694 0.37554 0.38076 0.38596 0.38831 0.39579 0.40417 0.40999 0.41234 0.41760 0.42110 0.43105 0.44528 0.44716 0.45783 0.46464 0.48040 0.48279 0.48731 0.49361 0.50054 0.50934 0.53743 0.54505 0.56372 0.59623 0.59901 0.60947 0.62106 0.65315 0.66368 0.67145 0.68548 0.70869 0.72763 0.74498 0.75712 0.76867 0.82189 0.84323 0.84962 0.87721 0.89891 0.90969 0.92857 0.94576 0.95357 0.96056 0.97109 0.98022 0.99589 1.01847 1.04074 1.06022 1.06330 1.09957 1.11547 1.12241 1.12843 1.14512 1.15447 1.17319 1.19449 1.21250 1.25534 1.26623 1.31096 1.32237 1.34458 1.41633 1.43634 1.48320 1.56721 1.72551 7.46522 22.27120 22.46347 22.47778 22.54856 22.56728 22.59483 22.60874 22.64793 22.65595 22.66565 22.67852 22.68514 22.75899 31.49412 31.51958 41.57495 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.018284 -0.287471 -0.414360 -0.572048 -0.044412 -0.164931 -0.467199 -0.415026 -0.411903 -0.405175 0.159802 0.271984 -0.346440 -0.346207 -0.185765 -0.196310 -0.203726 0.256421 0.267857 0.198240 0.221491 0.192122 0.228798 0.215488 0.178216 0.210426 0.196051 0.302078 0.275760 0.256743 0.282771 0.220572 0.255406 0.252464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N N C C C C C C C C C C C C C 0.018284 -0.287471 -0.112282 -0.039546 0.212010 0.102926 -0.047468 0.005894 -0.018199 0.001302 0.159802 0.271984 -0.063669 -0.125635 0.069641 0.056153 -0.203726 0.00000 8.50972597e-01 -1.37861432e+00 -3.34065037e-01 2.69653872e+02 7.82970757e+00 1.57534274e+02 -1.10962456e+01 8.59997013e+00 1.04789654e+02 -23.9701 -0.0003 0.0004 0.0005 1.0640 7.0600 25.7257 29.7982 54.2983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0460 29.7042 54.2468 63.0051 84.6802 120.8692 152.6529 189.9775 202.0417 238.4220 246.5143 260.8556 266.4930 297.6640 352.7183 368.4810 404.3750 415.9097 457.6453 462.2220 470.3470 497.2215 526.6738 543.5319 571.4143 622.0315 646.9215 677.6617 687.8837 740.1032 765.5887 795.5963 824.2776 824.7019 850.0846 854.3849 861.5527 899.4882 952.6373 972.4249 980.9855 990.0338 995.5145 1019.4598 1053.0151 1060.1296 1061.7639 1088.0272 1108.5415 1117.3744 1119.8397 1154.2938 1159.7810 1188.4382 1192.6256 1244.7075 1249.5313 1268.6930 1276.0959 1294.7493 1323.5103 1329.7252 1333.1448 1341.6821 1348.0835 1352.4835 1364.0556 1388.3786 1391.2182 1452.0664 1457.5371 1462.8424 1474.5546 1478.7866 1489.7227 1557.4837 1592.0218 1596.1256 1633.1289 2948.4545 2969.3716 2979.9293 2980.5339 3021.8372 3027.5602 3031.0348 3033.7430 3040.9908 3058.4050 3129.1633 3155.9081 3169.8614 3176.0209 3472.9859 3552.5471 3601.3490 3.7561 6.2016 4.6764 4.7499 7.0336 4.7154 3.5251 5.2260 4.4601 1.8555 1.6193 3.5343 4.9706 3.5107 3.1463 2.2163 2.7829 2.6246 2.5357 2.2962 4.4364 3.4523 1.5448 1.3843 3.2419 6.8991 2.1676 4.5575 5.9948 3.4222 3.5379 1.6416 3.6785 1.4214 2.5505 1.4963 1.9888 1.8981 1.3858 1.9993 2.5193 1.4288 4.1511 1.8450 2.0378 1.8248 2.2429 1.7359 1.4313 1.1323 2.1190 2.3970 2.0150 1.1452 1.8054 1.4413 1.4542 1.2730 1.6871 1.2679 1.5324 1.3995 1.3341 1.4479 1.3876 1.5061 4.8119 3.8372 1.4389 1.7722 1.1087 1.1178 1.2417 1.2896 1.5199 7.7715 6.2631 7.4569 1.0965 1.0678 1.0640 1.0641 1.0620 1.0852 1.0893 1.0930 1.0951 1.1009 1.0983 1.0890 1.0888 1.0952 1.0971 1.0441 1.0769 1.0983 0.0012 0.0032 0.0081 0.0111 0.0297 0.0406 0.0484 0.1111 0.1073 0.0621 0.0580 0.1417 0.2080 0.1833 0.2306 0.1773 0.2681 0.2675 0.3129 0.2890 0.5782 0.5029 0.2525 0.2410 0.6237 1.5728 0.5345 1.2331 1.6713 1.1044 1.2218 0.6122 1.4725 0.5696 1.0859 0.6435 0.8697 0.9048 0.7410 1.1139 1.4284 0.8252 2.4239 1.1298 1.3313 1.2083 1.4897 1.2108 1.0363 0.8329 1.5656 1.8817 1.5969 0.9530 1.5129 1.3156 1.3377 1.2073 1.6186 1.2523 1.5815 1.4579 1.3970 1.5356 1.4858 1.6232 5.2751 4.3579 1.6409 2.2016 1.3877 1.4093 1.5907 1.6615 1.9874 11.1072 9.3527 11.1929 1.7231 5.4692 5.5276 5.5673 5.5588 5.8384 5.8829 5.9165 5.9381 5.9984 6.0531 6.2828 6.3889 6.4836 6.5202 7.4197 8.0073 8.3924 0.2959 0.2822 0.2244 4.4263 4.7765 2.4984 0.4202 3.2392 0.5866 20.3569 33.0200 3.9198 2.3694 5.4843 9.5335 3.0114 4.4004 23.1986 10.6428 25.9740 25.9312 3.6202 98.6270 195.9121 85.8371 1.2555 1.0517 16.5581 10.4349 23.8712 3.1332 1.9302 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