Gaussian 09 GINC-KIMIK2124 CBGUSER 000051069 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:13,14,7,6,5,11,12,4,10,9,3,8,2,1/CRV:9.3,10.3,11.3,12.3/rA:34NNC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s3s9;s8;s2s11;s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24815.inp" -scrdir="/scratch/" chk=000051069.chk nprocshared=8 mem=31GB #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 000051069 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 3 4 8 12 14 31 5 10 6 15 16 7 17 18 7 19 20 21 22 9 11 10 13 23 12 24 25 26 27 28 29 30 32 33 34 1.3743 1.4516 1.3678 1.4589 1.4558 1.0196 1.4919 1.381 1.528 1.096 1.0938 1.5302 1.0958 1.097 1.5289 1.0955 1.0973 1.0975 1.0957 1.378 1.4789 1.4175 1.4765 1.0817 1.5411 1.0981 1.0969 1.0975 1.0974 1.0948 1.0949 1.0949 1.0949 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 12 12 14 1 1 5 1 1 1 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 1 1 9 8 8 10 3 3 9 8 8 8 12 12 24 2 2 2 11 11 26 9 9 9 28 28 29 2 2 2 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 4 8 8 14 31 31 5 10 10 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 11 11 10 13 13 9 23 23 12 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 124.3661 110.2085 125.3606 110.8622 109.5297 109.3404 121.8064 107.1559 131.0186 112.6014 106.512 108.8837 110.2741 109.4588 109.0165 112.0137 110.1832 108.4932 109.4848 109.3639 107.1736 110.6629 109.732 109.7039 110.293 109.2613 107.1169 110.7817 109.7677 109.6695 109.3124 110.1613 107.0729 107.5528 122.6968 129.7484 107.4907 126.5505 125.9588 107.5918 125.358 127.0494 112.4112 109.3092 110.8618 108.846 109.8912 105.2517 112.0817 109.5841 109.8442 108.9089 109.2561 107.0301 110.7845 111.3875 110.6163 107.7216 108.3972 107.8065 111.2638 111.5889 109.427 109.1123 107.4434 107.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 3 8 8 8 3 3 4 4 14 14 14 31 31 31 12 12 12 31 31 31 1 1 1 10 10 10 1 1 5 5 1 1 1 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 11 11 1 1 1 9 9 9 8 8 13 13 8 8 8 10 10 10 8 8 8 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 4 4 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 10 10 10 10 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 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 5 10 5 10 6 15 16 6 15 16 9 11 9 11 11 26 27 11 26 27 32 33 34 32 33 34 7 17 18 7 17 18 9 23 9 23 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 13 10 13 12 24 25 12 24 25 3 23 3 23 28 29 30 28 29 30 2 26 27 2 26 27 2 26 27 -4.0555 177.3709 178.739 0.1653 17.3956 -103.5943 138.9806 -165.8205 73.1896 -44.2354 -0.1689 179.3581 -177.3404 2.1866 178.0695 -60.8983 56.4164 57.3237 178.356 -64.3293 60.7647 -61.3649 179.3411 -178.3775 59.4928 -59.8011 18.5546 140.6916 -102.2652 -163.2519 -41.1149 75.9283 -0.0961 179.599 -178.4895 1.2056 -44.873 -166.8147 75.7605 73.9411 -48.0007 -165.4255 -166.1307 71.9275 -45.4973 -46.162 74.6531 -167.9749 -168.697 -47.8819 69.4902 74.1522 -165.0326 -47.6606 60.4759 -60.6087 -178.0001 -177.9122 61.0032 -56.3882 -60.4206 178.4948 61.1034 0.1044 -179.9706 -179.3778 0.5472 90.5928 -148.4273 -32.844 -89.9939 30.986 146.5694 -0.0047 -179.6932 -179.9303 0.3813 56.7039 176.5922 -63.525 -123.3845 -3.4962 116.3866 -178.726 59.8529 -56.7364 60.0287 -61.3924 -177.9817 -54.7487 -176.1699 67.2408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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= 7750 NPrTT= 38580 LenC2= 7229 LenP2D= 24060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.05D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00242 0.00252 0.00382 0.00512 0.00631 0.00727 0.01130 0.01355 0.01462 0.01781 0.02062 0.02092 0.02229 0.03061 0.03111 0.03879 0.04089 0.04377 0.04492 0.04613 0.04958 0.05323 0.05440 0.05485 0.05920 0.06133 0.06951 0.07287 0.07335 0.07425 0.07598 0.07869 0.08032 0.09050 0.09195 0.09326 0.09373 0.09684 0.11144 0.11996 0.12112 0.12710 0.13682 0.15333 0.15650 0.15873 0.16044 0.16175 0.16312 0.16821 0.18298 0.18968 0.20297 0.22075 0.23155 0.23885 0.24135 0.24787 0.25167 0.26095 0.28228 0.28418 0.28648 0.29002 0.32669 0.33467 0.33893 0.33965 0.33969 0.33999 0.34052 0.34099 0.34112 0.34128 0.34163 0.34173 0.34219 0.34268 0.34296 0.34341 0.34389 0.34590 0.34767 0.35009 0.35635 0.35932 0.36647 0.37462 0.37891 0.39141 0.43386 0.44772 0.46266 0.50384 0.50860 RFO step: Lambda=-3.22493165D-08. 1 2 0.00092647 0.00000050 0.00000044 0.00000024 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 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.65342 2.78795 2.66758 2.78874 2.78530 1.94450 2.85366 2.64490 2.91565 2.09886 2.08961 2.92760 2.08939 2.09982 2.92155 2.09020 2.09365 2.09479 2.08954 2.65888 2.84567 2.72677 2.85335 2.06028 2.93157 2.08773 2.09961 2.09222 2.11969 2.09373 2.09066 2.08803 2.09016 2.11402 2.08759 2.17004 1.91197 2.18999 2.00461 1.94755 1.95799 2.11557 1.87312 2.29382 1.93712 1.91060 1.90600 1.90821 1.92545 1.87537 1.94749 1.91338 1.92274 1.93114 1.89133 1.85547 1.93462 1.89467 1.91496 1.93708 1.90642 1.87508 1.91552 1.92033 1.92012 1.90869 1.92636 1.87240 1.87711 2.13816 2.26759 1.87012 2.20868 2.20430 1.89228 2.18769 2.20320 1.98715 1.91060 1.93439 1.87608 1.89980 1.84995 1.93261 1.89059 1.97373 1.89862 1.91072 1.85459 1.95301 1.94246 1.94970 1.86655 1.87045 1.87723 1.90946 1.99839 1.91626 1.87243 1.87613 1.88701 -0.17135 3.00554 3.12311 0.01682 0.38864 -1.71933 2.51509 -2.93009 1.24513 -0.80363 -0.01900 -3.13553 -3.00556 0.16109 -3.09838 -1.01779 1.03301 0.93141 3.01200 -1.22038 1.10447 -0.99761 -3.12372 -2.93050 1.25060 -0.87551 0.39615 2.54173 -1.70545 -2.79039 -0.64481 1.39120 -0.00815 3.12783 -3.10948 0.02650 -0.84262 -2.97446 1.26438 1.26676 -0.86508 -2.90943 -2.95768 1.19366 -0.85068 -0.84545 1.25562 -2.96831 -2.98087 -0.87980 1.17946 1.27446 -2.90765 -0.84839 1.10260 -1.00553 -3.06147 -3.07369 1.10137 -0.95457 -1.00945 -3.11757 1.10966 0.01351 -3.11450 3.12754 -0.00047 1.46842 -2.71470 -0.68026 -1.64201 0.45805 2.49249 -0.00338 -3.13929 3.12468 -0.01123 1.86678 -2.32912 -0.23048 -1.25871 0.82857 2.92721 3.10233 1.02659 -0.99310 0.98297 -1.09277 -3.11246 -1.01342 -3.08916 1.17433 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00004 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00002 0.00002 0.00000 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00009 -0.00006 0.00010 0.00007 -0.00004 0.00002 -0.00006 0.00004 0.00004 0.00001 0.00005 -0.00016 0.00010 0.00005 -0.00006 0.00003 -0.00007 0.00000 -0.00004 0.00001 0.00004 0.00007 0.00027 0.00040 -0.00009 0.00004 -0.00023 -0.00025 -0.00023 0.00017 0.00015 0.00017 0.00001 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-0.00003 0.00006 -0.00001 0.00007 0.00009 0.00000 -0.00009 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00014 0.00008 -0.00013 -0.00004 -0.00005 -0.00008 0.00004 0.00004 0.00000 0.00005 0.00123 0.00126 -0.00008 -0.00005 -0.00092 -0.00093 -0.00093 0.00060 0.00059 0.00058 -0.00008 -0.00062 -0.00142 -0.00196 -0.00135 -0.00134 -0.00134 -0.00072 -0.00071 -0.00072 0.00009 0.00013 0.00009 -0.00058 -0.00054 -0.00058 -0.00084 -0.00086 -0.00087 -0.00087 -0.00089 -0.00091 0.00016 0.00016 0.00019 0.00019 0.00033 0.00032 0.00034 0.00034 0.00033 0.00035 0.00033 0.00032 0.00034 0.00027 0.00033 0.00030 0.00028 0.00034 0.00031 0.00027 0.00033 0.00030 -0.00002 -0.00007 -0.00003 -0.00002 -0.00007 -0.00003 -0.00004 -0.00009 -0.00005 0.00018 0.00008 0.00078 0.00068 0.00099 0.00101 0.00108 0.00032 0.00033 0.00040 -0.00021 -0.00021 -0.00011 -0.00011 -0.00163 -0.00156 -0.00152 -0.00175 -0.00168 -0.00164 0.00001 -0.00002 -0.00005 0.00003 0.00000 -0.00003 -0.00009 -0.00011 -0.00014 2.65335 2.78795 2.66754 2.78893 2.78548 1.94457 2.85369 2.64497 2.91565 2.09884 2.08963 2.92760 2.08940 2.09981 2.92153 2.09022 2.09365 2.09480 2.08955 2.65891 2.84573 2.72672 2.85341 2.06027 2.93151 2.08774 2.09958 2.09222 2.11970 2.09372 2.09064 2.08805 2.09014 2.11400 2.08760 2.17016 1.91199 2.19004 2.00435 1.94733 1.95785 2.11563 1.87312 2.29375 1.93715 1.91060 1.90600 1.90820 1.92543 1.87538 1.94751 1.91337 1.92271 1.93111 1.89136 1.85547 1.93467 1.89465 1.91496 1.93707 1.90641 1.87507 1.91557 1.92034 1.92011 1.90871 1.92631 1.87238 1.87710 2.13826 2.26751 1.87013 2.20865 2.20431 1.89224 2.18774 2.20319 1.98708 1.91059 1.93436 1.87614 1.89979 1.85002 1.93270 1.89059 1.97363 1.89859 1.91072 1.85463 1.95295 1.94246 1.94984 1.86663 1.87032 1.87718 1.90941 1.99830 1.91631 1.87247 1.87613 1.88706 -0.17012 3.00680 3.12303 0.01676 0.38771 -1.72026 2.51416 -2.92950 1.24572 -0.80305 -0.01908 -3.13615 -3.00698 0.15913 -3.09972 -1.01912 1.03167 0.93069 3.01129 -1.22110 1.10457 -0.99748 -3.12363 -2.93108 1.25006 -0.87608 0.39531 2.54087 -1.70633 -2.79126 -0.64570 1.39029 -0.00798 3.12799 -3.10928 0.02669 -0.84229 -2.97414 1.26472 1.26710 -0.86475 -2.90908 -2.95735 1.19399 -0.85034 -0.84518 1.25595 -2.96800 -2.98059 -0.87946 1.17978 1.27473 -2.90732 -0.84809 1.10258 -1.00560 -3.06151 -3.07371 1.10130 -0.95460 -1.00949 -3.11766 1.10962 0.01369 -3.11443 3.12832 0.00021 1.46941 -2.71369 -0.67919 -1.64170 0.45839 2.49289 -0.00360 -3.13950 3.12456 -0.01134 1.86515 -2.33068 -0.23201 -1.26046 0.82689 2.92557 3.10234 1.02657 -0.99315 0.98300 -1.09277 -3.11249 -1.01350 -3.08927 1.17419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004330 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069466e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 3 4 8 12 14 31 5 10 6 15 16 7 17 18 7 19 20 21 22 9 11 10 13 23 12 24 25 26 27 28 29 30 32 33 34 1.4041 1.4753 1.4116 1.4757 1.4739 1.029 1.5101 1.3996 1.5429 1.1107 1.1058 1.5492 1.1057 1.1112 1.546 1.1061 1.1079 1.1085 1.1057 1.407 1.5059 1.4429 1.5099 1.0903 1.5513 1.1048 1.1111 1.1072 1.1217 1.108 1.1063 1.1049 1.1061 1.1187 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 12 12 14 1 1 5 1 1 1 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 1 1 9 8 8 10 3 3 9 8 8 8 12 12 24 2 2 2 11 11 26 9 9 9 28 28 29 2 2 2 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 4 8 8 14 31 31 5 10 10 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 11 11 10 13 13 9 23 23 12 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 124.334 109.5477 125.4772 114.8558 111.5865 112.1845 121.2132 107.3216 131.4263 110.989 109.4695 109.2059 109.3325 110.32 107.4509 111.5827 109.6285 110.1649 110.6463 108.3652 106.3104 110.8458 108.5567 109.7194 110.9863 109.2301 107.4339 109.7513 110.027 110.0146 109.3598 110.3721 107.2807 107.5504 122.5075 129.9232 107.1498 126.5481 126.2971 108.4195 125.3454 126.2343 113.8556 109.4693 110.8322 107.4916 108.8504 105.9942 110.7305 108.3227 113.0861 108.783 109.4763 106.26 111.8991 111.2949 111.7098 106.9453 107.169 107.5571 109.4037 114.4991 109.7939 107.2822 107.4945 108.1178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 3 3 3 8 8 8 3 3 4 4 14 14 14 31 31 31 12 12 12 31 31 31 1 1 1 10 10 10 1 1 5 5 1 1 1 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 11 11 1 1 1 9 9 9 8 8 13 13 8 8 8 10 10 10 8 8 8 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 4 4 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 5 5 5 10 10 10 10 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 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 5 10 5 10 6 15 16 6 15 16 9 11 9 11 11 26 27 11 26 27 32 33 34 32 33 34 7 17 18 7 17 18 9 23 9 23 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 10 13 10 13 12 24 25 12 24 25 3 23 3 23 28 29 30 28 29 30 2 26 27 2 26 27 2 26 -9.8176 172.2047 178.9411 0.9635 22.2672 -98.5104 144.1043 -167.882 71.3404 -46.0449 -1.0886 -179.6526 -172.2061 9.2299 -177.5238 -58.3149 59.1874 53.3661 172.575 -69.9227 63.2818 -57.1589 -178.9759 -167.9052 71.6542 -50.1628 22.6975 145.6305 -97.7151 -159.8777 -36.9447 79.7097 -0.4668 179.2112 -178.1599 1.5181 -48.2783 -170.424 72.4436 72.5801 -49.5656 -166.698 -169.4625 68.3919 -48.7406 -48.4407 71.9417 -170.0715 -170.791 -50.4086 67.5782 73.0214 -166.5962 -48.6094 63.1741 -57.6124 -175.4095 -176.1094 63.1041 -54.6931 -57.8373 -178.6237 63.5791 0.7742 -178.4479 179.1951 -0.0269 84.1343 -155.5409 -38.9762 -94.0804 26.2445 142.8091 -0.1937 -179.8681 179.0308 -0.6436 106.9588 -133.4487 -13.2056 -72.1188 47.4737 167.7167 177.7505 58.8194 -56.9005 56.3202 -62.6109 -178.3308 -58.0645 -176.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:13,14,7,6,5,11,12,4,10,9,3,8,2,1/CRV:9.3,10.3,11.3,12.3/rA:34NNC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s3s9;s8;s2s11;s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.634408 0.000000 1.374273 5.845863 0.000000 1.451587 4.706431 2.499572 0.000000 2.505129 7.057093 1.491918 2.982068 0.000000 2.479296 6.036860 2.853880 1.528039 2.517836 0.000000 2.831626 7.141048 2.505762 2.514238 1.530222 1.528947 0.000000 1.367835 3.799078 2.249065 2.505238 3.666417 3.781154 4.181693 0.000000 2.215110 4.754689 2.258273 3.621804 3.729606 4.644301 4.671618 1.377988 0.000000 2.217062 5.920191 1.380981 3.619529 2.614825 4.206518 3.842000 2.254417 1.417530 0.000000 2.498705 2.488762 3.660498 3.007749 4.986554 4.487462 5.219354 1.478879 2.586899 3.708870 0.000000 3.355387 1.458918 4.474748 3.686931 5.716286 4.991726 5.966714 2.509973 3.440930 4.526282 1.541118 0.000000 3.650945 4.979857 3.688936 5.002259 5.119543 6.103507 6.134604 2.549960 1.476513 2.578278 3.203315 3.868534 0.000000 5.643767 1.455789 6.783494 5.656381 7.912399 6.807523 8.014854 4.909444 5.770421 6.863610 3.782834 2.400100 5.934696 0.000000 2.052505 4.937886 3.065488 1.096038 3.539022 2.167226 2.877398 2.863049 3.998495 4.092235 3.144143 4.113169 5.298458 6.050320 0.000000 2.081179 3.920491 3.285255 1.093818 3.875516 2.155209 3.448104 2.721499 3.985938 4.245532 2.772004 3.043819 5.234220 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15912 0.83099 0.82879 0.68323 1.01548 0.98868 1.11926 0.12578 0.09168 0.36885 1.15937 0.83097 0.84042 0.74504 0.97646 1.08442 0.98980 0.15924 0.26969 0.19746 1.17424 0.81414 0.75296 0.27107 0.85552 0.90264 0.85974 -0.10800 -0.13436 0.16942 1.17424 0.81423 0.73427 0.61410 0.93993 0.78775 0.94117 0.14162 0.06871 0.19113 1.17418 0.81422 0.72234 0.62893 0.89965 0.88873 0.92072 0.16878 0.13557 0.19023 1.17423 0.81423 0.72315 0.62278 0.86026 0.90473 0.91943 0.05220 0.16366 0.18932 1.17425 0.81426 0.72313 0.61642 0.89018 0.87166 0.91661 0.15023 0.08412 0.19595 1.17417 0.81403 0.74563 0.30111 0.85461 0.89020 0.89660 -0.04924 -0.02025 0.17009 1.17424 0.81400 0.74534 0.35694 0.90100 0.90283 0.84157 -0.07855 -0.07840 0.19774 1.17423 0.81410 0.73606 0.55084 0.90624 0.91899 0.85271 0.17921 0.21297 0.28526 1.17417 0.81413 0.72003 0.66698 0.89194 0.93156 0.88966 0.11420 0.19371 0.15407 1.17434 0.81417 0.73691 0.60118 0.82219 0.92375 0.89215 0.05788 0.25572 0.12257 1.17414 0.81429 0.72434 0.70322 0.92353 0.90717 0.92753 0.22870 0.20608 0.23001 1.17423 0.81437 0.73536 0.67058 0.90190 0.93402 0.86787 0.17183 0.22656 0.14971 0.51996 0.25584 0.52156 0.25359 0.51698 0.25313 0.51696 0.26917 0.51744 0.26707 0.51693 0.27036 0.51761 0.27177 0.51929 0.25768 0.52051 0.22191 0.51386 0.23937 0.52033 0.27200 0.51952 0.24696 0.52376 0.28870 0.51538 0.26379 0.51509 0.25536 0.51456 0.25985 0.51432 0.24381 0.51680 0.25350 0.52044 0.28946 0.51779 0.25318 0.8460 3.2042 -0.2169 3.3211 -85.7178 -81.1643 -87.0519 -1.2321 2.0845 1.9505 -1.0731 3.4804 -2.4072 -1.2321 2.0845 1.9505 48.5180 -4.8936 7.2208 1.6379 17.2102 -17.3403 5.3849 1.1008 2.3882 -1.3464 -3256.0394 -1349.0201 -265.9420 -71.8683 52.6282 -15.1532 18.3868 -15.3754 1.0546 -724.0037 -583.8491 -273.4708 17.7699 -20.8260 8.0501 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 0 172.1418 AuxInfo=1/0/N:13,14,7,6,5,11,12,4,10,9,3,8,2,1/CRV:9.3,10.3,11.3,12.3/rA:34NNC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s3s9;s8;s2s11;s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697172 0.000000 1.404129 5.938029 0.000000 1.475322 4.801423 2.546551 0.000000 2.539606 7.159042 1.510091 3.027310 0.000000 2.487522 6.137902 2.877508 1.542894 2.531613 0.000000 2.864984 7.254097 2.530133 2.543298 1.549220 1.546019 0.000000 1.411622 3.846722 2.300140 2.566446 3.734082 3.839464 4.250064 0.000000 2.273815 4.835067 2.305924 3.699254 3.795296 4.713618 4.738391 1.407021 0.000000 2.258486 6.012773 1.399620 3.678735 2.652584 4.250569 3.879688 2.293279 1.442945 0.000000 2.558331 2.491006 3.736856 3.084308 5.077937 4.565204 5.314629 1.505863 2.639476 3.775303 0.000000 3.383476 1.475736 4.544516 3.726669 5.779923 5.021899 6.026123 2.561988 3.551607 4.626202 1.551319 0.000000 3.742979 5.075753 3.768127 5.113657 5.215825 6.207432 6.233253 2.605736 1.509928 2.634670 3.273099 4.026792 0.000000 5.794295 1.473920 6.977187 5.841831 8.117988 7.008369 8.229725 5.043001 5.943388 7.060353 3.842353 2.485718 6.108546 0.000000 2.121901 5.078635 3.123543 1.110670 3.586618 2.179154 2.886951 2.957844 4.093257 4.157875 3.277536 4.204770 5.429006 6.259006 0.000000 2.114860 4.009436 3.364338 1.105772 3.948798 2.188190 3.499204 2.795062 4.094836 4.344434 2.832249 3.075468 5.376486 4.925038 1.786879 0.000000 3.376221 8.045847 2.150487 3.964880 1.105660 3.495569 2.197841 4.411103 4.203416 2.884682 5.826886 6.665136 5.494884 9.064603 4.337106 4.955020 0.000000 3.120088 7.432254 2.161471 3.577254 1.111175 2.863248 2.172455 4.261097 4.272129 3.121883 5.574626 6.013845 5.628993 8.225200 4.344788 4.304246 1.774054 0.000000 3.423138 6.552957 3.933846 2.165677 3.503823 1.106087 2.199654 4.695788 5.689084 5.302792 5.196977 5.614958 7.165347 7.386022 2.427279 2.562677 4.361276 3.831724 0.000000 2.845557 6.158312 3.133570 2.182094 2.742812 1.107913 2.178519 4.116670 4.917447 4.429400 4.843567 4.989857 6.371905 6.833274 3.087405 2.455579 3.794685 2.630152 1.784713 0.000000 3.125208 7.467207 2.884735 2.760695 2.192064 2.180648 1.108518 4.388865 4.883051 4.109680 5.387316 6.327214 6.329601 8.575436 2.663059 3.812807 2.481546 3.086627 2.552939 3.092999 0.000000 3.920951 8.209629 3.477272 3.504796 2.189828 2.191583 1.105739 5.316241 5.751618 4.779460 6.374034 6.987518 7.236039 9.104107 3.847027 4.349906 2.588595 2.435351 2.513746 2.544550 1.783167 0.000000 3.311522 6.990594 2.216554 4.684249 3.039340 5.068406 4.451585 3.347676 2.265064 1.090253 4.797431 5.606275 3.000286 7.991762 5.145117 5.392524 2.922632 3.377798 6.129783 5.193435 4.679726 5.210978 0.000000 3.419161 2.681389 4.418962 4.083195 5.848004 5.577797 6.191345 2.144095 2.818718 4.155994 1.104777 2.158096 2.947524 4.061797 4.123628 3.910920 6.472750 6.399781 6.212805 5.903353 6.159803 7.277127 5.067586 0.000000 2.765319 2.719028 4.082433 2.782385 5.253963 4.317813 5.172347 2.166128 3.448213 4.396355 1.111064 2.180562 4.217285 4.122014 2.671197 2.480746 6.018853 5.854434 4.743131 4.769375 5.107477 6.216966 5.455879 1.769585 0.000000 3.765115 2.104963 4.677628 4.417551 5.972679 5.607014 6.473063 2.799115 3.376767 4.492838 2.176796 1.107157 3.569430 2.717815 5.008327 3.890352 6.802128 6.093589 6.330353 5.448746 6.856217 7.417151 5.346643 2.491945 3.089322 0.000000 3.149795 2.175807 4.321893 3.224633 5.345990 4.310576 5.467965 2.801284 3.900263 4.684500 2.196620 1.121691 4.668486 2.804703 3.899067 2.410099 6.332835 5.455476 4.860522 4.126523 5.907496 6.336395 5.683279 3.090620 2.565764 1.783098 0.000000 4.314097 5.330783 4.239582 5.704861 5.610298 6.689454 6.753044 3.261243 2.180681 3.064110 3.891636 4.266521 1.107956 6.140390 6.181939 5.874803 5.916257 5.821186 7.695269 6.678691 7.000285 7.691508 3.246749 3.645029 4.938267 3.548007 4.848138 0.000000 4.381638 6.068035 4.171915 5.768426 5.518166 6.794355 6.596977 3.391608 2.171907 2.905962 4.149672 5.069435 1.106330 7.153783 5.964071 6.178003 5.582164 6.017580 7.752584 7.051019 6.574269 7.575419 2.962726 3.728860 4.974290 4.665131 5.711699 1.779341 0.000000 4.112955 4.426100 4.463415 5.317828 5.962836 6.590920 6.799825 2.769583 2.176020 3.525330 2.894778 3.638747 1.104940 5.503838 5.522696 5.426022 6.328119 6.429047 7.458679 6.805860 6.828168 7.852275 4.037651 2.246453 3.818933 3.244030 4.490792 1.780792 1.783918 0.000000 4.803535 1.028985 6.142751 4.642345 7.285214 5.999111 7.174575 4.105973 5.256151 6.375010 2.672136 2.086610 5.639554 2.092030 4.738416 3.817765 8.177245 7.649394 6.260708 6.146373 7.287493 8.120971 7.406130 2.925057 2.460127 2.977407 2.562311 6.045849 6.565677 4.975437 0.000000 6.085752 2.116370 7.128806 6.365051 8.326271 7.507265 8.630272 5.217716 5.888845 7.031570 4.170559 2.772204 5.850813 1.106063 6.874298 5.531491 9.233024 8.360172 8.008392 7.251154 9.033481 9.509207 7.869404 4.265529 4.696619 2.539971 3.197644 5.702444 6.902138 5.271088 2.985399 0.000000 5.805501 2.188927 6.980353 5.680163 7.964775 6.661234 7.982877 5.300544 6.283829 7.235743 4.259572 2.809772 6.653505 1.118690 6.204744 4.673248 8.976555 7.967026 6.969123 6.363484 8.428322 8.764851 8.180801 4.722629 4.457745 3.114241 2.665914 6.646218 7.732047 6.192158 2.597201 1.791652 0.000000 6.716226 2.120279 7.949077 6.672008 9.099043 7.873654 9.129148 5.934957 6.857514 8.031130 4.611124 3.427722 6.939388 1.104705 6.969228 5.733517 10.039014 9.255147 8.159187 7.759592 9.407635 10.009962 8.973898 4.689684 4.741446 3.723395 3.804566 7.017564 7.940703 6.222274 2.391972 1.782798 1.800126 0.000000 0.9780913 0.4060777 0.3054118 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= 177 177 177 177 177 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 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 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= 7750 NPrTT= 38580 LenC2= 7197 LenP2D= 23873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.22D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.627797318169 -577.724773124713 -0.096975806544 -577.931764399606 -0.206991274893 -577.940412675434 -0.008648275828 -577.958139513212 -0.017726837778 -577.958551861297 -0.000412348085 -577.958568843478 -0.000016982180 -577.958570742732 -0.000001899254 -577.958472618959 0.000098123773 -577.958472699841 -0.000000080883 -577.958472877947 -0.000000178106 -577.958472936018 -0.000000058071 -577.958472944451 -0.000000008432 -577.958472944468 -0.000000000018 -577.958472944505 -0.000000000037 -577.958472944499 0.000000000005 -577.958472944 16 5.759679386726e+02 -3.185703488585e+03 1.110353058129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.32861692e-01 1.26062941e+00 -8.53521035e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011929400 0.021142353 -0.007231436 -0.004254676 -0.010380261 0.004406475 0.017695071 0.000570206 -0.002014191 -0.001117147 0.005420657 0.004203173 0.000927149 -0.000440091 -0.000652277 0.001405359 -0.001718706 -0.001334240 0.003636303 0.002277902 0.000105082 -0.016510029 0.000045679 0.008894127 0.002962671 -0.015596842 -0.004899000 0.008374863 -0.011262922 -0.004865835 -0.009717491 -0.001866313 0.000993550 0.004239947 -0.004079578 0.008538444 -0.006321675 -0.007356260 0.000405203 -0.011168655 0.003027054 0.003651071 -0.000414193 0.007503937 0.008769743 -0.006944086 0.004402715 0.000396827 0.004405660 -0.004900822 0.000016695 0.004000088 0.001964543 -0.008431630 -0.001344930 0.005865763 0.003271874 -0.001124223 0.000624708 -0.006875904 0.001110884 -0.000657054 0.007089549 0.005513229 0.003315164 -0.001817707 0.002384732 -0.004928621 -0.001463601 -0.004312548 -0.003312894 0.000919870 -0.000097065 0.007381890 0.004329278 -0.001757323 -0.004170047 -0.002990597 0.011077918 0.007088686 -0.010473567 -0.008181170 -0.002419859 -0.002657613 0.002243092 -0.004599502 -0.001655095 -0.005324374 -0.004605040 0.006376567 0.000298288 0.004636382 0.010233539 0.000102410 -0.004848493 -0.003378939 0.003390065 0.009367476 -0.013014596 -0.007107545 0.002508189 0.001155162 0.021142353 0.006369697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.971375152763 -577.971398089935 -0.000022937172 -577.971398057875 0.000000032059 -577.971398119915 -0.000000062040 -577.971398123679 -0.000000003764 -577.971398124766 -0.000000001087 -577.971398124790 -0.000000000024 -577.971398124799 -0.000000000009 -577.971398125 8 5.749248122419e+02 -3.153799891158e+03 1.095097731957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 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 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 -14.023114 -13.973965 -9.935594 -9.911655 -9.906497 -9.904999 -9.903208 -9.901339 -9.897770 -9.896161 -9.893172 -9.874239 -9.873328 -9.859870 -0.881149 -0.812042 -0.743056 -0.710362 -0.691527 -0.664190 -0.618368 -0.612714 -0.588370 -0.559866 -0.539466 -0.521336 -0.485670 -0.461369 -0.435196 -0.424785 -0.414525 -0.394946 -0.388745 -0.385884 -0.382583 -0.369229 -0.362238 -0.353734 -0.344440 -0.342841 -0.337244 -0.319053 -0.315778 -0.311367 -0.301894 -0.294249 -0.292320 -0.284853 -0.282085 -0.274571 -0.179116 -0.160740 -0.152002 0.015702 0.052737 0.064551 0.081933 0.085641 0.092647 0.105178 0.112054 0.112395 0.117835 0.125214 0.138702 0.146300 0.149470 0.153710 0.159756 0.162808 0.164294 0.168842 0.174862 0.180609 0.185872 0.186892 0.194971 0.199071 0.203735 0.207277 0.212807 0.216204 0.223560 0.228559 0.240593 0.249656 0.258184 0.267462 0.270711 0.275120 0.281307 0.283133 0.291146 0.305600 0.313260 0.321651 0.328501 0.337117 0.347243 0.360903 0.371106 0.378518 0.382771 0.388030 0.392864 0.405843 0.418975 0.426239 0.434890 0.439384 0.447897 0.471727 0.477216 0.490570 0.494136 0.517545 0.528459 0.548025 0.577974 0.583472 0.590180 0.609505 0.615287 0.654797 0.665559 0.718986 0.743457 0.769538 0.787299 0.803142 0.814288 0.855971 0.868790 0.898343 0.926417 0.928104 0.953442 0.965518 0.970453 0.989014 1.001006 1.021354 1.035890 1.043066 1.066792 1.088330 1.092717 1.098750 1.110843 1.117314 1.127175 1.135822 1.144888 1.156121 1.173552 1.179123 1.219543 1.249520 1.260598 1.314630 1.345164 1.379381 1.394566 1.445128 1.521111 1.545426 22.410193 22.495833 22.537055 22.549942 22.593837 22.604418 22.642572 22.656866 22.672367 22.682301 22.718295 22.817727 31.501044 31.558321 22.045355 22.049719 15.958462 15.959201 15.958776 15.956037 15.957760 15.955623 15.958415 15.957266 15.956532 15.955784 15.956589 15.954343 1.790341 1.763881 1.394603 1.515261 1.501257 1.488991 1.573509 1.429027 1.523331 1.527656 1.414919 1.410328 1.362284 1.265408 1.200844 1.139394 1.126785 1.051089 1.039160 1.319221 1.219398 1.159245 1.122273 1.229916 1.117054 1.075584 1.193749 1.234036 1.264230 1.364347 1.319651 1.179848 1.158628 1.393481 1.262662 1.410476 1.411703 1.599973 1.329002 1.635919 1.379743 1.159190 1.110801 1.115243 1.298051 0.987960 1.229185 1.146759 1.147018 1.130873 1.134728 1.195910 1.104241 1.168185 1.224334 1.191963 1.065389 1.002038 1.194697 1.179869 1.203065 1.326825 1.189321 1.261016 1.440808 1.406098 1.332755 1.167954 1.395056 1.389200 1.381405 1.482241 1.295233 1.430132 1.468660 1.404433 1.589139 1.357372 1.524791 1.473337 1.290242 1.690874 1.690722 1.865664 1.689913 1.738319 1.785329 2.006665 1.529136 2.049323 2.412459 2.094858 1.889130 1.916794 2.066800 2.368891 1.782222 2.132599 1.941867 1.902730 2.067094 2.239491 2.271630 2.768440 2.056436 1.816438 1.929154 2.655886 2.019782 2.290392 2.856002 2.190745 2.339097 2.283651 2.211787 2.427527 2.237346 2.919296 2.995163 2.949579 3.050280 2.847195 3.018379 2.987158 2.899354 2.995682 2.971732 2.770794 2.563469 2.770553 2.629990 2.833480 2.780593 2.615022 2.631425 2.633381 2.627193 2.774610 2.772186 2.747210 2.766159 2.717040 2.694089 2.820054 2.713898 2.621872 2.824778 2.701460 3.051745 3.039355 3.362214 3.996292 57.409243 57.414342 57.405648 57.401167 57.404261 57.407291 57.392476 57.383620 57.387577 57.383838 57.390914 57.389303 80.073297 80.072685 5.749248122419D+02 PT4006S 2017-05-16T07:04:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.211859 -0.252848 0.442616 -0.407169 -0.543358 -0.423996 -0.436812 0.223043 0.223301 -0.630600 -0.550446 -0.400841 -0.839016 -0.646430 0.224201 0.224856 0.229898 0.213875 0.215485 0.212707 0.210615 0.223022 0.257584 0.246764 0.207664 0.233519 0.187538 0.220832 0.229549 0.225587 0.241877 0.229706 0.190101 0.229033 0.00000 -9.90500 -9.90321 -9.90134 -9.89777 -9.89616 -9.89317 -9.87424 -9.87333 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0.89834 0.92642 0.92810 0.95344 0.96552 0.97045 0.98901 1.00101 1.02135 1.03589 1.04307 1.06679 1.08833 1.09272 1.09875 1.11084 1.11731 1.12718 1.13582 1.14489 1.15612 1.17355 1.17912 1.21954 1.24952 1.26060 1.31463 1.34516 1.37938 1.39457 1.44513 1.52111 1.54543 22.41019 22.49583 22.53705 22.54994 22.59384 22.60442 22.64257 22.65687 22.67237 22.68230 22.71829 22.81773 31.50104 31.55832 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 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 -14.02311 -13.97396 -9.93559 -9.91166 -9.90650 -9.90500 -9.90321 -9.90134 -9.89777 -9.89616 -9.89317 -9.87424 -9.87333 -9.85987 -0.88115 -0.81204 -0.74306 -0.71036 -0.69153 -0.66419 -0.61837 -0.61271 -0.58837 -0.55987 -0.53947 -0.52134 -0.48567 -0.46137 -0.43520 -0.42478 -0.41452 -0.39495 -0.38875 -0.38588 -0.38258 -0.36923 -0.36224 -0.35373 -0.34444 -0.34284 -0.33724 -0.31905 -0.31578 -0.31137 -0.30189 -0.29425 -0.29232 -0.28485 -0.28208 -0.27457 -0.17912 -0.16074 -0.15200 0.01570 0.05274 0.06455 0.08193 0.08564 0.09265 0.10518 0.11205 0.11240 0.11784 0.12521 0.13870 0.14630 0.14947 0.15371 0.15976 0.16281 0.16429 0.16884 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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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 1.15920 0.83100 0.82475 0.72974 0.99458 0.97385 1.11182 0.14911 0.11170 0.37138 1.15935 0.83107 0.83388 0.74151 0.95238 1.12970 0.96296 0.15290 0.34142 0.18163 1.17432 0.81417 0.75406 0.30275 0.84194 0.88926 0.85004 -0.10834 -0.13156 0.17342 1.17430 0.81426 0.73265 0.63309 0.93215 0.77798 0.92885 0.13761 0.07350 0.18340 1.17424 0.81424 0.72056 0.65156 0.88935 0.88352 0.91015 0.16811 0.13762 0.18408 1.17428 0.81424 0.72232 0.63475 0.85188 0.89732 0.91282 0.05455 0.16209 0.18765 1.17430 0.81428 0.72230 0.62998 0.88301 0.86304 0.90885 0.15103 0.08799 0.18852 1.17430 0.81408 0.74644 0.34354 0.83640 0.86864 0.87983 -0.03858 -0.04203 0.18743 1.17432 0.81407 0.74357 0.41274 0.88594 0.88759 0.82881 -0.08516 -0.06183 0.20541 1.17427 0.81415 0.73564 0.56603 0.89589 0.91032 0.84571 0.16468 0.19170 0.28395 1.17423 0.81415 0.71939 0.67275 0.88152 0.92218 0.88206 0.12323 0.20598 0.14913 1.17439 0.81422 0.73495 0.61297 0.80969 0.91486 0.88666 0.05437 0.23692 0.12083 1.17419 0.81433 0.72177 0.72418 0.91152 0.89626 0.92091 0.22148 0.20662 0.23289 1.17429 0.81444 0.73339 0.67844 0.87585 0.92531 0.87255 0.15911 0.22675 0.16420 0.51373 0.26888 0.51627 0.26230 0.51276 0.26102 0.51101 0.28087 0.51344 0.27845 0.51236 0.27794 0.51285 0.28086 0.51503 0.26729 0.51609 0.23059 0.51070 0.24755 0.51431 0.28452 0.51489 0.25758 0.51354 0.30682 0.50952 0.26424 0.50984 0.26687 0.51169 0.27071 0.50688 0.24375 0.51290 0.25936 0.51089 0.30109 0.51303 0.26636 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.257125 -0.286792 0.439927 -0.387792 -0.533410 -0.411902 -0.423296 0.229960 0.194536 -0.582327 -0.544633 -0.359850 -0.824168 -0.624338 0.217391 0.221425 0.226215 0.208117 0.208110 0.209702 0.206292 0.217680 0.253325 0.241746 0.201170 0.227531 0.179638 0.226237 0.223289 0.217606 0.249369 0.227732 0.188021 0.220610 0.00000 2.56432659e-01 1.18367445e+00 1.53959641e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6518 3.0086 0.0039 3.0784 -83.6476 -81.3779 -87.1327 -1.1669 0.6187 2.4336 0.4052 2.6748 -3.0800 -1.1669 0.6187 2.4336 36.1839 -8.9019 7.9083 2.1282 18.2449 -10.8235 2.5976 2.2208 3.7057 -2.7492 -3337.2890 -1395.9577 -266.0242 -76.4662 26.6562 -0.1972 11.8043 -8.6040 5.0087 -759.4689 -600.9237 -280.6819 20.6660 -15.4313 7.6185 0 -577.9713981 7.8E-9 1.643E-5 0.3012271,1.9886569,-2.2898839,-0.8675597,0.4600143,1.809319 C01 [X(C12H20N2)] 0.2564327 1.1836744 0.0015396 @ 0.000012623 -0.000035029 0.000015514 -0.000034819 -0.000027235 0.000021400 -0.000009813 0.000025546 0.000004597 -0.000010507 -0.000007238 -0.000031527 0.000005592 -0.000002150 0.000002960 -0.000003223 0.000007061 -0.000003087 0.000003350 -0.000005666 -0.000013971 0.000016109 0.000076296 0.000007173 0.000057502 -0.000011877 -0.000046978 -0.000033249 -0.000017498 0.000005049 0.000002271 -0.000024199 0.000048985 0.000025555 0.000007972 -0.000015521 -0.000009717 -0.000018443 0.000002783 -0.000002264 0.000015184 -0.000013837 0.000007034 0.000000695 -0.000007990 -0.000003980 0.000001630 -0.000002296 -0.000000496 -0.000002576 -0.000003345 -0.000000127 -0.000004655 -0.000006288 0.000003829 -0.000000395 -0.000010162 0.000000572 -0.000003774 -0.000005643 0.000002948 -0.000000183 -0.000006357 0.000001182 -0.000006416 -0.000009309 -0.000008223 -0.000007711 0.000012798 0.000007204 0.000004111 -0.000001525 -0.000008196 0.000004942 -0.000013565 -0.000000937 -0.000003716 0.000012970 -0.000000855 0.000004083 -0.000003279 -0.000007718 0.000010215 0.000017199 -0.000011197 0.000002762 0.000011047 -0.000011365 -0.000008687 0.000006683 0.000014703 0.000016035 0.000013833 -0.000002686 0.000003550 0.000008429 0.000002518 0.000003127 0.000001160 -0.000003618 0.000004239 0.000002103 172.1418 AuxInfo=1/0/N:13,14,7,6,5,11,12,4,10,9,3,8,2,1/CRV:9.3,10.3,11.3,12.3/rA:34NNC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s3s9;s8;s2s11;s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000051069 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:13,14,7,6,5,11,12,4,10,9,3,8,2,1/CRV:9.3,10.3,11.3,12.3/rA:34NNC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s3s9;s8;s2s11;s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-325.inp" -scrdir="/scratch/" chk=000051069-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 000051069 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000021 0.005506 0.001719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.379652e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.8059519885 180 416 180 53 53 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 0 172.1418 AuxInfo=1/0/N:13,14,7,6,5,11,12,4,10,9,3,8,2,1/CRV:9.3,10.3,11.3,12.3/rA:34NNC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s3s9;s8;s2s11;s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697171 0.000000 1.404129 5.938029 0.000000 1.475322 4.801422 2.546551 0.000000 2.539607 7.159042 1.510091 3.027310 0.000000 2.487522 6.137902 2.877508 1.542894 2.531613 0.000000 2.864984 7.254097 2.530133 2.543298 1.549220 1.546018 0.000000 1.411622 3.846721 2.300140 2.566446 3.734083 3.839463 4.250064 0.000000 2.273814 4.835066 2.305924 3.699254 3.795296 4.713618 4.738391 1.407021 0.000000 2.258487 6.012772 1.399620 3.678735 2.652584 4.250569 3.879688 2.293279 1.442946 0.000000 2.558331 2.491005 3.736856 3.084308 5.077938 4.565204 5.314629 1.505862 2.639475 3.775303 0.000000 3.383477 1.475735 4.544516 3.726669 5.779924 5.021899 6.026123 2.561987 3.551607 4.626202 1.551319 0.000000 3.742979 5.075753 3.768128 5.113658 5.215825 6.207432 6.233254 2.605737 1.509929 2.634670 3.273099 4.026792 0.000000 5.794295 1.473920 6.977188 5.841830 8.117988 7.008369 8.229724 5.043000 5.943388 7.060353 3.842353 2.485718 6.108546 0.000000 2.121901 5.078635 3.123543 1.110670 3.586618 2.179154 2.886951 2.957843 4.093257 4.157874 3.277536 4.204770 5.429006 6.259006 0.000000 2.114860 4.009435 3.364339 1.105772 3.948799 2.188191 3.499204 2.795061 4.094836 4.344434 2.832250 3.075468 5.376486 4.925037 1.786879 0.000000 3.376221 8.045846 2.150486 3.964880 1.105660 3.495569 2.197841 4.411103 4.203416 2.884682 5.826886 6.665136 5.494884 9.064602 4.337106 4.955020 0.000000 3.120088 7.432254 2.161471 3.577254 1.111175 2.863248 2.172456 4.261097 4.272129 3.121883 5.574627 6.013845 5.628993 8.225200 4.344789 4.304247 1.774053 0.000000 3.423138 6.552956 3.933846 2.165677 3.503823 1.106087 2.199654 4.695787 5.689084 5.302792 5.196977 5.614958 7.165348 7.386021 2.427279 2.562677 4.361277 3.831725 0.000000 2.845557 6.158311 3.133571 2.182094 2.742813 1.107913 2.178519 4.116670 4.917447 4.429400 4.843567 4.989858 6.371905 6.833273 3.087405 2.455580 3.794686 2.630153 1.784713 0.000000 3.125208 7.467207 2.884735 2.760696 2.192064 2.180647 1.108518 4.388865 4.883051 4.109680 5.387317 6.327214 6.329602 8.575436 2.663059 3.812807 2.481546 3.086627 2.552939 3.092999 0.000000 3.920951 8.209629 3.477271 3.504796 2.189827 2.191583 1.105738 5.316241 5.751618 4.779459 6.374033 6.987518 7.236038 9.104106 3.847026 4.349906 2.588595 2.435351 2.513746 2.544550 1.783167 0.000000 3.311522 6.990592 2.216554 4.684249 3.039341 5.068406 4.451585 3.347676 2.265064 1.090252 4.797430 5.606275 3.000286 7.991761 5.145117 5.392524 2.922632 3.377798 6.129784 5.193436 4.679726 5.210978 0.000000 3.419161 2.681389 4.418962 4.083195 5.848004 5.577796 6.191344 2.144095 2.818718 4.155994 1.104777 2.158096 2.947524 4.061798 4.123628 3.910920 6.472750 6.399781 6.212805 5.903353 6.159803 7.277127 5.067585 0.000000 2.765320 2.719028 4.082434 2.782385 5.253964 4.317813 5.172347 2.166128 3.448213 4.396355 1.111065 2.180562 4.217286 4.122014 2.671197 2.480746 6.018853 5.854435 4.743131 4.769376 5.107478 6.216966 5.455879 1.769585 0.000000 3.765115 2.104963 4.677628 4.417550 5.972679 5.607014 6.473063 2.799114 3.376767 4.492838 2.176795 1.107157 3.569430 2.717816 5.008327 3.890352 6.802128 6.093589 6.330353 5.448746 6.856217 7.417151 5.346642 2.491945 3.089322 0.000000 3.149796 2.175806 4.321893 3.224633 5.345991 4.310577 5.467965 2.801283 3.900263 4.684500 2.196620 1.121691 4.668486 2.804702 3.899067 2.410099 6.332836 5.455476 4.860522 4.126523 5.907497 6.336395 5.683279 3.090620 2.565764 1.783098 0.000000 4.314097 5.330782 4.239582 5.704860 5.610298 6.689454 6.753044 3.261243 2.180681 3.064110 3.891635 4.266521 1.107956 6.140390 6.181938 5.874803 5.916256 5.821186 7.695269 6.678691 7.000286 7.691507 3.246749 3.645029 4.938267 3.548007 4.848138 0.000000 4.381637 6.068035 4.171914 5.768426 5.518165 6.794354 6.596977 3.391608 2.171907 2.905962 4.149671 5.069435 1.106330 7.153783 5.964071 6.178002 5.582163 6.017580 7.752584 7.051019 6.574269 7.575418 2.962725 3.728859 4.974290 4.665131 5.711699 1.779341 0.000000 4.112955 4.426100 4.463416 5.317828 5.962837 6.590920 6.799825 2.769583 2.176020 3.525331 2.894777 3.638747 1.104940 5.503838 5.522696 5.426023 6.328119 6.429047 7.458679 6.805860 6.828169 7.852275 4.037651 2.246453 3.818933 3.244030 4.490792 1.780793 1.783919 0.000000 4.803535 1.028986 6.142752 4.642345 7.285215 5.999111 7.174575 4.105973 5.256151 6.375010 2.672137 2.086610 5.639555 2.092030 4.738417 3.817765 8.177246 7.649394 6.260707 6.146373 7.287494 8.120971 7.406129 2.925057 2.460127 2.977407 2.562310 6.045849 6.565677 4.975437 0.000000 6.085751 2.116371 7.128806 6.365050 8.326271 7.507264 8.630272 5.217715 5.888844 7.031569 4.170559 2.772204 5.850813 1.106063 6.874298 5.531490 9.233024 8.360172 8.008391 7.251153 9.033481 9.509206 7.869403 4.265529 4.696619 2.539971 3.197644 5.702443 6.902138 5.271088 2.985399 0.000000 5.805500 2.188927 6.980353 5.680162 7.964775 6.661234 7.982877 5.300543 6.283828 7.235743 4.259571 2.809772 6.653505 1.118690 6.204744 4.673247 8.976555 7.967026 6.969122 6.363483 8.428322 8.764850 8.180800 4.722629 4.457745 3.114241 2.665913 6.646217 7.732046 6.192158 2.597201 1.791652 0.000000 6.716225 2.120279 7.949077 6.672008 9.099043 7.873654 9.129147 5.934956 6.857514 8.031129 4.611123 3.427722 6.939388 1.104705 6.969228 5.733517 10.039014 9.255147 8.159186 7.759591 9.407635 10.009961 8.973898 4.689684 4.741446 3.723395 3.804565 7.017564 7.940703 6.222273 2.391971 1.782799 1.800126 0.000000 C12H20N2 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 0 172.1418 AuxInfo=1/0/N:13,14,7,6,5,11,12,4,10,9,3,8,2,1/CRV:9.3,10.3,11.3,12.3/rA:34NNC3CCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s3s9;s8;s2s11;s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s11;s12;s12;s13;s13;s13;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9780913 0.4060778 0.3054118 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= 7750 NPrTT= 38580 LenC2= 7197 LenP2D= 23873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.22D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.668013783146 -577.748947004101 -0.080933220956 -577.936525895551 -0.187578891449 -577.945796841949 -0.009270946398 -577.970785077713 -0.024988235764 -577.971326283180 -0.000541205467 -577.971347543911 -0.000021260731 -577.971350225155 -0.000002681244 -577.971395779507 -0.000045554352 -577.971395598722 0.000000180785 -577.971396068222 -0.000000469500 -577.971396105788 -0.000000037566 -577.971396115533 -0.000000009745 -577.971396115601 -0.000000000069 -577.971396115613 -0.000000000011 -577.971396115620 -0.000000000007 -577.971396116 16 5.749248202080e+02 -3.153799892804e+03 1.095097724492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664874. 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= 16290 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. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 1.91D+02 8.54D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 4.88D+01 2.41D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 9.88D-02 2.44D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.62D-05 3.45D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 1.17D-09 2.67D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 6.48D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.560 2.243 151.427 7.758 -5.531 102.559 252.311 0.359 253.360 22.374 -15.927 177.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818.100S 2017-05-16T07:12:49.000+02:00 -14.02311 -13.97397 -9.93559 -9.91166 -9.90650 -9.90500 -9.90321 -9.90134 -9.89777 -9.89616 -9.89317 -9.87424 -9.87333 -9.85987 -0.88115 -0.81204 -0.74306 -0.71036 -0.69153 -0.66419 -0.61837 -0.61271 -0.58837 -0.55987 -0.53947 -0.52134 -0.48567 -0.46137 -0.43520 -0.42479 -0.41452 -0.39495 -0.38875 -0.38588 -0.38258 -0.36923 -0.36224 -0.35373 -0.34444 -0.34284 -0.33724 -0.31905 -0.31578 -0.31137 -0.30189 -0.29425 -0.29232 -0.28485 -0.28209 -0.27457 -0.17912 -0.16074 -0.15200 0.01570 0.05274 0.06455 0.08193 0.08564 0.09265 0.10518 0.11205 0.11240 0.11784 0.12521 0.13870 0.14630 0.14947 0.15371 0.15976 0.16281 0.16429 0.16884 0.17486 0.18061 0.18587 0.18689 0.19497 0.19907 0.20374 0.20728 0.21281 0.21620 0.22356 0.22856 0.24059 0.24966 0.25819 0.26746 0.27071 0.27512 0.28131 0.28313 0.29115 0.30560 0.31326 0.32165 0.32850 0.33712 0.34724 0.36090 0.37111 0.37852 0.38277 0.38803 0.39286 0.40584 0.41897 0.42624 0.43489 0.43938 0.44789 0.47173 0.47721 0.49057 0.49414 0.51754 0.52846 0.54802 0.57797 0.58347 0.59018 0.60951 0.61529 0.65480 0.66556 0.71899 0.74346 0.76954 0.78730 0.80314 0.81429 0.85597 0.86879 0.89834 0.92642 0.92810 0.95344 0.96552 0.97045 0.98901 1.00101 1.02135 1.03589 1.04307 1.06679 1.08833 1.09272 1.09875 1.11084 1.11732 1.12718 1.13583 1.14489 1.15612 1.17355 1.17912 1.21954 1.24952 1.26060 1.31463 1.34516 1.37938 1.39457 1.44513 1.52111 1.54543 22.41019 22.49583 22.53705 22.54994 22.59384 22.60442 22.64257 22.65687 22.67237 22.68230 22.71829 22.81773 31.50104 31.55832 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.257103 -0.286793 0.439939 -0.387793 -0.533400 -0.411899 -0.423312 0.229941 0.194550 -0.582338 -0.544635 -0.359859 -0.824166 -0.624340 0.217391 0.221426 0.226213 0.208111 0.208111 0.209699 0.206294 0.217681 0.253327 0.241747 0.201170 0.227532 0.179642 0.226235 0.223287 0.217604 0.249369 0.227734 0.188024 0.220610 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 N N C C C C C C C C C C C C -0.257103 -0.037424 0.439939 0.051024 -0.099076 0.005912 0.000663 0.229941 0.194550 -0.329011 -0.101718 0.047316 -0.157040 0.012027 0.00000 -2.45871220e-01 -1.18590920e+00 -3.08915437e-03 1.69560234e+02 2.24284347e+00 1.51427431e+02 7.75784353e+00 -5.53050085e+00 1.02558502e+02 -8.0762 0.0007 0.0008 0.0008 10.2022 13.9763 38.2914 59.2365 68.2386 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 38.1381 59.1949 68.2284 81.7685 87.5745 115.3917 137.6403 195.7351 207.7879 231.6120 243.6432 283.3375 296.7652 313.0488 343.7564 409.5149 423.7548 452.1243 512.7439 578.6498 620.2111 638.6389 643.0795 685.0705 727.4588 775.7950 795.0699 818.3117 829.8304 874.4755 921.8223 943.9401 963.0537 972.2067 980.0230 1018.8633 1036.4481 1043.3075 1087.8464 1091.8653 1098.5251 1118.6848 1141.3911 1148.0622 1161.2528 1167.8390 1169.9221 1205.4698 1215.0391 1250.5185 1263.2497 1273.5564 1291.1888 1315.0054 1333.7146 1342.4657 1348.7513 1356.9878 1364.8394 1399.9235 1418.8118 1430.4138 1436.4466 1447.5349 1461.9840 1463.7921 1465.9190 1469.4467 1470.7869 1473.2171 1480.5525 1486.3442 1493.4284 1497.6180 1527.4195 1592.0043 2839.1327 2866.8165 2946.6218 2950.3455 2956.0773 2963.5217 2981.9040 2986.9067 3011.2117 3012.5483 3029.5008 3031.6261 3036.1771 3047.2878 3050.4705 3056.1185 3067.5785 3072.5689 3195.2736 3443.1499 3.2316 2.7742 1.0836 1.7819 2.6553 2.4441 2.7849 2.4692 2.4202 2.1252 1.7146 2.3591 2.9462 1.9028 3.7556 3.1785 3.7834 2.4869 2.6861 3.7619 2.9121 3.3810 1.5834 2.8969 2.6290 1.6281 1.3153 2.2791 1.4786 2.2637 1.4268 2.3768 2.0046 2.1163 1.4626 3.2082 1.6788 1.6755 1.5954 1.5574 1.6018 1.8464 2.1751 1.4053 2.6858 1.4384 1.6457 3.3776 1.4758 1.2638 1.2218 1.1735 1.4241 1.5411 1.4551 1.5819 1.5404 1.5693 2.3957 1.2748 2.8498 3.5881 1.1611 1.2498 1.1015 1.0792 1.0743 1.1092 1.0623 1.0886 1.1405 1.0880 1.1159 1.0925 6.6196 6.3614 1.0712 1.0570 1.0688 1.0663 1.0680 1.0382 1.0629 1.0619 1.0781 1.0810 1.0931 1.0926 1.0964 1.0989 1.0934 1.1043 1.0978 1.0997 1.0974 1.0743 0.0028 0.0057 0.0030 0.0070 0.0120 0.0192 0.0311 0.0557 0.0616 0.0672 0.0600 0.1116 0.1529 0.1099 0.2615 0.3141 0.4003 0.2995 0.4161 0.7421 0.6600 0.8125 0.3858 0.8010 0.8197 0.5773 0.4899 0.8992 0.5999 1.0199 0.7143 1.2477 1.0954 1.1785 0.8277 1.9622 1.0625 1.0745 1.1124 1.0939 1.1389 1.3614 1.6695 1.0913 2.1339 1.1559 1.3272 2.8918 1.2837 1.1645 1.1488 1.1215 1.3988 1.5701 1.5250 1.6798 1.6510 1.7026 2.6293 1.4720 3.3799 4.3255 1.4116 1.5429 1.3871 1.3624 1.3601 1.4111 1.3539 1.3921 1.4729 1.4162 1.4664 1.4437 9.0991 9.4993 5.0873 5.1184 5.4675 5.4688 5.4984 5.3719 5.5682 5.5820 5.7596 5.7800 5.9107 5.9167 5.9548 6.0122 5.9946 6.0766 6.0863 6.1169 6.6016 7.5040 0.1387 0.0775 0.0906 1.6516 1.6983 2.6837 0.4118 5.3815 1.5269 2.2555 1.4407 0.3623 2.8680 1.1030 0.1225 10.8869 7.6997 1.4545 3.9284 1.6029 5.2797 12.7032 82.4790 18.7333 4.7002 0.5955 28.3789 2.5736 6.8910 3.0023 1.0606 3.2229 6.0429 1.5049 0.9441 2.3613 10.2005 4.5355 2.1466 5.9086 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