Gaussian 09 GINC-KIMIK2075 CBGUSER 000201974 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,12,13,16,7,8,15,9,10,4,5,11,6,14,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1NC3C3C3CCC3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s9s10;s7;s8;s2s3s11;s1;s15;s16;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s16;s3;s3;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29717.inp" -scrdir="/scratch/" chk=000201974.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201974 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 16 17 17 6 15 14 14 33 34 6 7 9 6 8 10 12 18 19 13 20 21 11 22 11 23 14 24 25 26 27 28 29 16 30 31 17 32 35 36 1.394 1.4648 1.2188 1.3968 1.0031 1.0081 1.4109 1.5032 1.4002 1.4098 1.5036 1.4005 1.528 1.1092 1.114 1.5278 1.109 1.1159 1.3987 1.0901 1.3997 1.0922 1.4971 1.0977 1.0959 1.0951 1.096 1.0945 1.1008 1.496 1.1043 1.1113 1.3299 1.0953 1.0814 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 14 33 6 6 7 6 6 8 1 1 4 4 4 4 12 12 18 5 5 5 13 13 20 4 4 11 5 5 11 9 9 10 7 7 7 24 24 25 8 8 8 27 27 28 2 2 3 1 1 1 16 16 30 15 15 17 16 16 35 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 33 34 34 7 9 9 8 10 10 4 5 5 12 18 19 18 19 19 13 20 21 20 21 21 11 22 22 11 23 23 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 3 11 11 16 30 31 30 31 31 17 32 32 35 36 36 114.6149 123.0573 119.7211 116.7303 120.8911 118.3361 120.7719 121.8927 118.0373 120.0608 116.2318 121.4065 122.1929 111.7122 109.8424 109.7181 110.2107 109.2373 105.954 111.1988 110.8243 109.5155 109.997 109.5748 105.5724 120.1202 119.5785 120.2944 120.4101 120.0798 119.5094 120.9012 120.7771 118.3062 111.0561 111.0446 111.9294 107.4448 107.4695 107.6905 111.5372 111.4521 110.7393 107.8277 107.1962 107.9008 119.6804 124.7974 115.5222 103.6012 108.4745 108.4038 113.1141 112.7065 110.1668 123.1189 113.9535 122.9275 122.9296 124.2217 112.8486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 6 33 33 34 34 7 7 9 9 6 6 6 9 9 9 6 6 7 7 8 8 10 10 6 6 6 10 10 10 6 6 8 8 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 5 5 23 23 9 9 10 10 1 1 30 30 31 31 15 15 32 32 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 6 6 15 15 15 14 14 14 14 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 4 5 16 30 31 2 11 2 11 1 5 1 5 12 18 19 12 18 19 11 22 11 22 1 4 1 4 13 20 21 13 20 21 11 23 11 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 14 10 14 9 14 9 14 2 3 2 3 17 32 17 32 17 32 35 36 35 36 111.4514 -73.172 -177.0883 -56.646 62.974 -174.0521 5.8679 -2.3625 177.5575 -4.1546 -179.4916 175.4928 0.1558 110.0663 -127.3169 -11.229 -69.5726 53.0443 169.1322 0.1023 179.15 179.7502 -1.2021 3.3019 178.4005 -175.5891 -0.4904 -68.4106 168.9096 52.8358 110.4584 -12.2214 -128.2952 0.5713 -179.117 -178.3408 1.971 -58.4143 -177.9075 61.7022 179.1795 59.6863 -60.704 63.1591 -56.3341 -176.7244 -61.068 178.3537 58.2265 62.0874 -58.4909 -178.6181 177.7204 57.142 -62.9851 -0.0151 178.5269 -179.0559 -0.5139 -0.3326 -178.9099 179.3574 0.7802 -125.9376 54.1471 52.6415 -127.2738 178.1935 -1.8955 60.9513 -119.1376 -64.8475 115.0636 179.8684 -0.1357 -0.0347 179.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8950 LenP2D= 29087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.91D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00153 0.00203 0.00393 0.00398 0.00605 0.00819 0.01481 0.01538 0.01563 0.01724 0.01752 0.01785 0.01932 0.02070 0.02087 0.02120 0.02158 0.02494 0.02745 0.03059 0.03145 0.04222 0.04329 0.04750 0.05355 0.05556 0.05561 0.05614 0.05636 0.05666 0.06645 0.07376 0.09093 0.09264 0.11363 0.12586 0.12888 0.13554 0.14301 0.15318 0.15688 0.15945 0.15987 0.15994 0.16008 0.16017 0.16021 0.16073 0.16165 0.16295 0.16453 0.20297 0.21733 0.21937 0.22192 0.23295 0.23637 0.24022 0.24801 0.24966 0.25146 0.25281 0.25624 0.28038 0.29260 0.29797 0.31278 0.32059 0.32123 0.32253 0.32471 0.32660 0.32704 0.32847 0.33248 0.33656 0.33710 0.33983 0.34139 0.34195 0.34253 0.34286 0.34465 0.34650 0.34884 0.35851 0.35876 0.36529 0.37010 0.42193 0.43149 0.44174 0.44720 0.45345 0.45689 0.46535 0.47165 0.47423 0.50755 0.60108 0.87407 RFO step: Lambda=-1.14918084D-08. 1 2 0.00067751 0.00000020 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.69498 2.82361 2.40148 2.62378 1.92192 1.92584 2.68693 2.87499 2.67287 2.68930 2.87482 2.66865 2.93367 2.09166 2.08891 2.93434 2.08974 2.08910 2.67866 2.07430 2.67458 2.07052 2.84734 2.08495 2.08899 2.08844 2.08768 2.08905 2.08592 2.84271 2.09447 2.09901 2.56121 2.07624 2.06984 2.07356 1.99185 2.14784 2.05145 2.07939 2.11496 2.05829 2.10905 2.11703 2.05741 2.10732 2.06973 2.07956 2.13275 1.95559 1.90832 1.92933 1.91233 1.88895 1.86714 1.95126 1.90598 1.93312 1.91133 1.89204 1.86819 2.11819 2.05385 2.11055 2.12126 2.10484 2.05708 2.07829 2.15933 2.04549 1.92193 1.93215 1.93809 1.89065 1.89095 1.88875 1.93469 1.93238 1.92517 1.88794 1.89015 1.89221 2.10885 2.13093 2.04337 1.87767 1.91892 1.89437 1.94550 1.93834 1.88858 2.16701 2.01280 2.10326 2.12071 2.12508 2.03739 1.63342 -1.55841 2.99111 -1.17041 0.89228 -3.01832 0.11435 0.02033 -3.13019 0.00994 -3.07981 3.10659 0.01685 1.35055 -2.80902 -0.75796 -1.74480 0.37882 2.42988 -0.00528 3.09940 3.09153 -0.08697 -0.02715 3.06231 -3.11173 -0.02227 -1.36166 2.80362 0.75046 1.72130 -0.39661 -2.44977 0.01636 -3.12390 -3.06855 0.07437 -1.06022 3.13269 1.03424 3.10164 1.01137 -1.08709 1.07149 -1.01878 -3.11723 -1.03749 -3.13284 1.05589 1.07731 -1.01803 -3.11249 3.10990 1.01456 -1.07990 -0.00017 3.12780 -3.10366 0.02431 -0.00557 -3.13443 3.13473 0.00588 -2.86150 0.28915 0.26671 -2.86583 2.24003 -0.91825 0.13503 -3.02325 -1.97237 1.15254 3.10349 -0.03348 -0.02061 3.12561 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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0.00038 0.00032 0.00047 0.00041 0.00027 0.00019 0.00032 0.00024 0.00035 0.00027 -0.00015 0.00005 -0.00006 0.00013 2.69496 2.82355 2.40145 2.62382 1.92194 1.92585 2.68696 2.87499 2.67284 2.68928 2.87484 2.66868 2.93358 2.09168 2.08892 2.93433 2.08975 2.08911 2.67869 2.07430 2.67454 2.07052 2.84732 2.08496 2.08900 2.08846 2.08768 2.08906 2.08593 2.84275 2.09448 2.09901 2.56122 2.07623 2.06985 2.07356 1.99191 2.14778 2.05148 2.07937 2.11495 2.05829 2.10906 2.11711 2.05740 2.10725 2.06969 2.07959 2.13275 1.95571 1.90828 1.92925 1.91234 1.88898 1.86709 1.95127 1.90597 1.93315 1.91134 1.89205 1.86812 2.11817 2.05395 2.11046 2.12126 2.10478 2.05714 2.07831 2.15924 2.04556 1.92200 1.93216 1.93812 1.89063 1.89090 1.88871 1.93470 1.93239 1.92514 1.88793 1.89016 1.89221 2.10892 2.13097 2.04326 1.87769 1.91888 1.89441 1.94548 1.93837 1.88856 2.16699 2.01284 2.10323 2.12070 2.12509 2.03738 1.63385 -1.55816 2.99032 -1.17123 0.89143 -3.01783 0.11489 0.02021 -3.13026 0.00960 -3.07996 3.10638 0.01682 1.35054 -2.80896 -0.75802 -1.74493 0.37875 2.42968 -0.00520 3.09940 3.09174 -0.08684 -0.02702 3.06225 -3.11155 -0.02228 -1.36145 2.80382 0.75072 1.72146 -0.39646 -2.44956 0.01635 -3.12392 -3.06852 0.07440 -1.06032 3.13256 1.03414 3.10151 1.01121 -1.08722 1.07140 -1.01891 -3.11733 -1.03781 -3.13315 1.05558 1.07700 -1.01834 -3.11280 3.10953 1.01418 -1.08028 -0.00028 3.12778 -3.10369 0.02437 -0.00550 -3.13444 3.13481 0.00587 -2.86111 0.28947 0.26718 -2.86542 2.24030 -0.91806 0.13535 -3.02301 -1.97202 1.15281 3.10334 -0.03344 -0.02067 3.12574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003548 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.508222e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 16 17 17 6 15 14 14 33 34 6 7 9 6 8 10 12 18 19 13 20 21 11 22 11 23 14 24 25 26 27 28 29 16 30 31 17 32 35 36 1.4261 1.4942 1.2708 1.3884 1.017 1.0191 1.4219 1.5214 1.4144 1.4231 1.5213 1.4122 1.5524 1.1069 1.1054 1.5528 1.1058 1.1055 1.4175 1.0977 1.4153 1.0957 1.5067 1.1033 1.1054 1.1052 1.1048 1.1055 1.1038 1.5043 1.1083 1.1107 1.3553 1.0987 1.0953 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 14 33 6 6 7 6 6 8 1 1 4 4 4 4 12 12 18 5 5 5 13 13 20 4 4 11 5 5 11 9 9 10 7 7 7 24 24 25 8 8 8 27 27 28 2 2 3 1 1 1 16 16 30 15 15 17 16 16 35 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 33 34 34 7 9 9 8 10 10 4 5 5 12 18 19 18 19 19 13 20 21 20 21 21 11 22 22 11 23 23 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 3 11 11 16 30 31 30 31 31 17 32 32 35 36 36 114.1243 123.0622 117.5394 119.14 121.1782 117.9312 120.8396 121.2971 117.8807 120.7404 118.5866 119.1502 122.1977 112.0469 109.3389 110.5425 109.5685 108.2289 106.979 111.7988 109.2044 110.7594 109.5112 108.4057 107.0393 121.3632 117.677 120.9254 121.5394 120.5986 117.8619 119.077 123.7207 117.1979 110.1183 110.7042 111.0445 108.3262 108.3436 108.2174 110.8498 110.7174 110.3041 108.1708 108.2974 108.4154 120.8281 122.0935 117.0763 107.5825 109.9458 108.5393 111.469 111.0588 108.2076 124.1606 115.3247 120.5077 121.5075 121.7584 116.7336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 6 6 6 33 33 34 34 7 7 9 9 6 6 6 9 9 9 6 6 7 7 8 8 10 10 6 6 6 10 10 10 6 6 8 8 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 5 5 23 23 9 9 10 10 1 1 30 30 31 31 15 15 32 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 6 6 15 15 15 14 14 14 14 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 4 5 16 30 31 2 11 2 11 1 5 1 5 12 18 19 12 18 19 11 22 11 22 1 4 1 4 13 20 21 13 20 21 11 23 11 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 14 10 14 9 14 9 14 2 3 2 3 17 32 17 32 17 32 35 36 35 93.588 -89.2903 171.3779 -67.0595 51.1239 -172.9368 6.5516 1.1647 -179.3469 0.5694 -176.46 177.9945 0.9652 77.3806 -160.9447 -43.4276 -99.9698 21.7048 139.2219 -0.3028 177.5826 177.1316 -4.9831 -1.5557 175.4575 -178.289 -1.2758 -78.0172 160.6357 42.9984 98.6232 -22.7239 -140.3612 0.9376 -178.9865 -175.8147 4.2611 -60.7464 179.4899 59.2574 177.7107 57.947 -62.2855 61.3919 -58.3718 -178.6043 -59.444 -179.4983 60.4979 61.7255 -58.3288 -178.3326 178.1842 58.13 -61.8739 -0.0098 179.2098 -177.8267 1.3929 -0.3192 -179.5894 179.6069 0.3367 -163.9517 16.5669 15.2815 -164.1999 128.344 -52.6118 7.7365 -173.2193 -113.0085 66.0358 177.8166 -1.9184 -1.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,12,13,16,7,8,15,9,10,4,5,11,6,14,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1NC3C3C3CCC3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s9s10;s7;s8;s2s3s11;s1;s15;s16;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s16;s3;s3;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431831 0.000000 6.389467 2.263252 0.000000 2.381739 4.723555 4.366922 0.000000 2.445224 4.377893 4.750367 2.469418 0.000000 1.393987 5.046978 5.052194 1.410948 1.409843 0.000000 2.800633 5.990237 5.392077 1.503178 3.843518 2.535371 0.000000 2.932803 5.411685 6.004702 3.852346 1.503603 2.547240 5.080829 0.000000 3.660632 3.509478 3.029984 1.400202 2.826943 2.413868 2.524635 4.330259 0.000000 3.699454 3.030236 3.552582 2.820199 1.400521 2.409427 4.323340 2.516342 2.434410 0.000000 4.162689 2.410292 2.448314 2.425406 2.430034 2.771984 3.807961 3.805692 1.398722 1.399673 0.000000 3.731127 6.611322 5.485212 2.508764 4.733071 3.530008 1.528036 5.956064 3.166364 5.089852 4.442479 0.000000 3.160565 6.462519 6.646132 4.457221 2.501310 3.170553 5.504700 1.527848 5.072009 3.508547 4.682172 6.072657 0.000000 5.659780 1.218810 1.396751 3.802404 3.784683 4.268626 5.042176 5.001465 2.518106 2.487518 1.497123 5.510323 5.883680 0.000000 1.464757 7.049293 7.390630 3.393056 3.129577 2.406169 3.699762 3.220559 4.608184 4.416739 5.014500 4.878668 3.720179 6.472108 0.000000 2.326822 8.491958 8.665445 4.501355 4.435752 3.625940 4.434093 4.327274 5.832225 5.780042 6.361492 5.378250 4.398983 7.845363 1.495989 0.000000 3.609384 9.508256 9.850032 5.687869 5.539848 4.830795 5.551954 5.269105 6.992221 6.871164 7.495669 6.555127 5.403438 8.954355 2.486138 1.329949 0.000000 3.653012 6.020794 5.543988 2.149843 4.509048 3.296596 1.109218 5.800489 2.786791 4.819008 4.120063 2.176319 6.412598 5.179652 4.268387 5.048198 6.018233 0.000000 2.309441 6.809484 6.383464 2.151853 4.024314 2.617768 1.113993 5.016454 3.429462 4.810535 4.572600 2.167389 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85942 0.93604 0.92156 0.98978 1.35373 1.10713 0.19042 0.45871 0.35010 1.13243 0.85926 0.96985 0.84178 1.26241 1.06052 1.09022 0.38232 0.35109 0.27340 1.15914 0.83129 0.82918 0.71507 0.98735 1.13765 1.02027 0.22264 0.47172 0.25395 1.17436 0.81380 0.75484 0.40331 0.92287 0.91094 0.76960 -0.19627 -0.18929 0.20844 1.17434 0.81385 0.75533 0.36515 0.92251 0.90690 0.77869 -0.17135 -0.17575 0.20383 1.17436 0.81370 0.76322 0.36802 0.77255 0.95966 0.83087 0.04834 0.08138 0.19853 1.17421 0.81421 0.71858 0.68604 0.92676 0.88178 0.88283 0.21128 0.13180 0.10917 1.17422 0.81416 0.71939 0.68849 0.91968 0.87916 0.88714 0.19800 0.15090 0.10885 1.17431 0.81390 0.74595 0.58101 0.92552 0.93570 0.78272 0.15299 0.23280 0.25236 1.17434 0.81388 0.74846 0.59861 0.92188 0.93710 0.77485 0.19127 0.24276 0.23584 1.17429 0.81393 0.75602 0.39177 0.90183 0.93463 0.80005 -0.06637 -0.25909 0.20535 1.17423 0.81434 0.72819 0.67226 0.92295 0.91907 0.87531 0.22151 0.22709 0.14467 1.17421 0.81435 0.72550 0.67884 0.92602 0.93123 0.86552 0.23101 0.21942 0.13174 1.17449 0.81392 0.79189 0.25317 0.92104 0.76595 0.82319 0.15729 0.14291 0.07601 1.17439 0.81407 0.74886 0.64818 0.83536 0.96120 0.80639 0.06013 0.17432 0.08719 1.17446 0.81413 0.76683 0.43618 0.90705 0.75631 0.93086 -0.02756 0.22030 0.11145 1.17438 0.81430 0.75340 0.56449 0.94691 0.76758 0.92982 0.15470 0.27073 0.19316 0.51200 0.27919 0.50789 0.25464 0.51378 0.26095 0.51474 0.29534 0.51823 0.21116 0.51520 0.21531 0.51284 0.25473 0.51514 0.26214 0.51657 0.26688 0.51397 0.26179 0.51576 0.26661 0.51007 0.23407 0.51421 0.25555 0.51454 0.27583 0.51045 0.23502 0.50059 0.18081 0.49523 0.17732 0.51867 0.25442 0.52001 0.25875 -1.8442 -1.1352 -2.2465 3.1203 -99.7102 -95.7431 -106.3709 -7.9165 -18.3725 2.0137 0.8979 4.8649 -5.7628 -7.9165 -18.3725 2.0137 12.8443 22.1834 -24.6501 22.5246 -25.9139 -62.8757 -18.6326 4.4158 -5.2709 -2.4411 -4111.5258 -1706.1103 -558.1468 -13.4064 -366.6162 197.8233 -92.9756 -108.1310 -102.4670 -1054.6936 -895.0851 -384.7081 -0.6036 -16.9164 40.3217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,12,13,16,7,8,15,9,10,4,5,11,6,14,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1NC3C3C3CCC3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s9s10;s7;s8;s2s3s11;s1;s15;s16;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s16;s3;s3;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475004 0.000000 6.543177 2.313259 0.000000 2.448677 4.891517 4.354924 0.000000 2.456882 4.258452 4.923041 2.490648 0.000000 1.426125 5.077834 5.147167 1.421860 1.423116 0.000000 2.892310 6.250096 5.320049 1.521377 3.883454 2.564380 0.000000 2.908769 5.208614 6.253789 3.883647 1.521290 2.566882 5.126230 0.000000 3.729983 3.715218 2.946812 1.414423 2.843126 2.430295 2.553711 4.362612 0.000000 3.733055 2.851547 3.723941 2.841617 1.412189 2.428816 4.362074 2.550461 2.441801 0.000000 4.244165 2.433086 2.470337 2.469176 2.467472 2.818566 3.863496 3.859586 1.417486 1.415327 0.000000 3.326419 7.067615 6.007527 2.549064 4.559379 3.294273 1.552430 5.635812 3.486360 5.115840 4.695259 0.000000 3.360529 6.021154 6.912532 4.552510 2.545565 3.298337 5.638446 1.552788 5.097619 3.468090 4.669726 5.728844 0.000000 5.749166 1.270809 1.388446 3.872587 3.814637 4.323599 5.132149 5.039879 2.578935 2.494566 1.506747 5.923524 5.806737 0.000000 1.494188 7.168607 7.370991 3.318819 3.288682 2.451183 3.564816 3.517909 4.557883 4.532260 5.067849 4.316248 4.297099 6.529189 0.000000 2.419395 8.570191 8.790963 4.623784 4.492104 3.721516 4.619312 4.352546 5.941440 5.838021 6.467927 5.026000 4.785462 7.949216 1.504297 0.000000 3.556559 9.691475 9.757010 5.503687 5.740688 4.832810 5.178878 5.693334 6.853865 7.038101 7.535559 5.556787 6.126311 9.008701 2.527746 1.355334 0.000000 3.942713 6.287750 5.044437 2.157551 4.637646 3.443528 1.106860 5.993712 2.652651 4.852536 4.062020 2.187744 6.598253 5.104976 4.461593 5.564174 6.005131 0.000000 2.661294 6.953379 6.221000 2.171808 4.170579 2.778539 1.105402 5.229910 3.374896 4.878028 4.582260 2.169231 5.831536 5.916636 2.908848 3.848033 4.229158 1.778100 0.000000 3.953953 4.879505 6.305150 4.635964 2.154987 3.442745 5.990521 1.105843 4.852880 2.649781 4.058360 6.598817 2.186564 4.984861 4.402266 5.263450 6.581613 6.765509 6.131536 0.000000 2.672409 6.054660 7.042976 4.176945 2.174548 2.782775 5.230831 1.105503 4.889642 3.378954 4.589763 5.816180 2.171936 5.849774 2.851278 3.517206 4.835752 6.140936 5.098305 1.778057 0.000000 4.600937 4.073760 2.672822 2.155868 3.940275 3.416543 2.726522 5.460072 1.097670 3.445339 2.193947 3.620432 6.158393 2.835366 5.359164 6.723178 7.507329 2.377573 3.634622 5.932520 5.963262 0.000000 4.634347 2.486083 3.995823 3.936880 2.184028 3.433584 5.457292 2.772806 3.423122 1.095669 2.157101 6.173031 3.636296 2.642316 5.358848 6.601552 7.847127 5.921909 5.958589 2.432720 3.691477 4.337905 0.000000 2.750207 7.322548 6.555795 2.810503 4.271194 3.055878 2.192167 5.101526 3.933450 5.061810 4.941514 1.103308 4.999366 6.277945 3.879560 4.379380 5.006420 3.101993 2.514347 6.135977 5.226962 4.324313 6.072685 0.000000 4.119954 8.061418 6.848763 3.506528 5.602969 4.279344 2.201248 6.640358 4.418416 6.184695 5.704875 1.105444 6.718781 6.883191 4.899066 5.423990 5.703575 2.523249 2.504521 7.627646 6.724535 4.380162 7.252921 1.790606 0.000000 4.015264 6.704461 5.456927 2.813813 4.740732 3.684549 2.205355 5.892983 3.346502 5.048884 4.474398 1.105157 5.876147 5.528845 5.168293 5.960829 6.593744 2.556062 3.098194 6.782240 6.263132 3.348279 6.047617 1.790570 1.790876 0.000000 4.052451 5.548727 6.442253 4.731274 2.807674 3.689153 5.899003 2.202896 5.020395 3.317842 4.434825 5.895366 1.104752 5.385268 5.154134 5.763900 7.096292 6.779591 6.280950 2.548254 3.098098 6.031709 3.336159 5.251440 6.933162 5.833963 0.000000 4.151656 6.841646 7.915940 5.597377 3.504183 4.283066 6.642192 2.201760 6.169668 4.403787 5.683051 6.712205 1.105480 6.757101 4.872618 5.116999 6.428738 7.628113 6.739865 2.524832 2.506308 7.240960 4.405197 5.909668 7.658771 6.906667 1.790050 0.000000 2.794142 6.596635 7.154466 4.261915 2.807207 3.061249 5.104637 2.195247 5.038165 3.912924 4.911704 4.989507 1.103824 6.183118 3.888329 4.209252 5.495153 6.134731 5.253184 3.103093 2.523655 6.044009 4.333187 4.141766 5.910361 5.211099 1.790139 1.792060 0.000000 2.142641 7.277159 7.238836 3.186097 3.824508 2.783929 3.123650 4.366943 4.402172 4.870596 5.127045 4.110960 5.245205 6.539512 1.108348 2.170666 2.676445 3.842795 2.269247 5.191886 3.799909 5.026645 5.779752 3.931999 4.550691 5.032789 6.009923 5.905310 4.831304 0.000000 2.126444 6.762755 7.285592 3.675080 3.017195 2.643592 4.262047 3.033857 4.689209 4.198667 4.919644 5.166909 4.107381 6.298170 1.110750 2.167364 3.215637 5.077085 3.724285 3.721533 2.234864 5.573282 4.870019 4.771828 5.847911 5.912360 4.992204 4.587435 3.983329 1.797648 0.000000 2.679722 8.755370 9.137454 5.097836 4.533620 3.998302 5.262194 4.068904 6.373993 5.938541 6.743298 5.478802 4.230004 8.216402 2.209976 1.098701 2.134474 6.285029 4.640347 4.972532 3.219949 7.244989 6.595320 4.667690 5.957620 6.317582 5.263594 4.380155 3.639156 3.122261 2.618675 0.000000 6.326430 3.239614 1.017036 4.000871 5.048210 5.002668 4.731929 6.468617 2.652595 4.043134 2.677052 5.311661 7.042231 2.121999 7.208781 8.589543 9.481823 4.356425 5.701368 6.685980 7.209549 2.089581 4.532534 5.965516 6.074288 4.698007 6.610389 8.098494 7.127329 7.001195 7.275326 8.985670 0.000000 7.541365 2.517963 1.019108 5.370514 5.819934 6.135831 6.312877 7.082101 3.959762 4.542144 3.394174 6.982702 7.733719 2.067563 8.346366 9.777641 10.748776 5.976620 7.210954 7.026766 7.901440 3.627759 4.633624 7.549096 7.795130 6.384929 7.196995 8.700108 8.042797 8.208854 8.210735 10.114515 1.755663 0.000000 4.434901 10.681648 10.783636 6.505953 6.630275 5.780860 6.145736 6.421783 7.874678 7.972187 8.534593 6.357295 6.691291 10.018982 3.525760 2.142028 1.095312 6.990209 5.214342 7.301278 5.525920 8.539566 8.742756 5.718065 6.427595 7.388942 7.693577 6.856519 6.017524 3.768927 4.140782 2.485625 10.501261 11.780271 0.000000 3.920375 9.751809 9.659431 5.458764 6.062952 5.033358 4.951198 6.243182 6.769875 7.252257 7.575868 5.487052 6.831607 9.008745 2.795235 2.146269 1.097279 5.619900 3.896102 7.108317 5.434426 7.297614 8.121222 5.140357 5.513049 6.565621 7.748156 7.242663 6.224452 2.483641 3.504031 3.120237 9.338701 10.639626 1.866823 0.000000 0.6979586 0.2653943 0.2161783 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8944 LenP2D= 28966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.02D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.688400644272 -748.710917157718 -0.022516513447 -748.937464933201 -0.226547775483 -747.800870122815 1.136594810386 -748.953677145483 -1.152807022669 -749.068148488178 -0.114471342695 -749.072225360773 -0.004076872595 -749.072775696453 -0.000550335680 -749.072975808278 -0.000200111825 -749.072990075556 -0.000014267278 -749.072998870415 -0.000008794859 -749.072998427357 0.000000443059 -749.072999251247 -0.000000823890 -749.072999302067 -0.000000050820 -749.072999344054 -0.000000041988 -749.072999346014 -0.000000001960 -749.072999346080 -0.000000000066 -749.072999346088 -0.000000000008 -749.072999346 18 7.461742961512e+02 -4.135044317158e+03 1.444998239128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.25565630e-01 -4.46634897e-01 -8.83834093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004475296 0.002417926 -0.006182601 0.026009818 0.033735934 0.056709334 -0.006719104 -0.000469967 0.000065390 -0.003174833 -0.001052012 0.002678600 0.002921670 0.005411475 0.005466767 0.008737768 -0.006419782 -0.004398649 -0.013360599 -0.003178260 0.008758259 -0.003526827 0.006762017 0.009185413 0.002027755 -0.003181104 -0.002446397 0.000369182 0.004022441 0.003626958 0.013204573 -0.001389036 -0.000702518 -0.001690333 -0.003566235 -0.006439738 -0.006912676 0.000773471 -0.007791238 -0.011324855 -0.029773070 -0.048530340 0.001432355 0.001692902 -0.004655430 0.010250462 -0.001160792 -0.004639971 -0.024052164 0.001841002 0.006130394 0.001903955 -0.000496796 -0.001432237 0.006546791 -0.000755194 -0.001360679 0.000386126 -0.002933474 -0.001001057 0.005994583 0.004907634 -0.004539194 0.002231296 -0.003757001 0.000526675 0.000995937 0.001727912 0.000936237 -0.001071392 0.003663009 -0.002955817 -0.003193321 -0.005543336 -0.000891233 0.006694651 -0.001694611 -0.000029810 0.005556785 0.000591142 -0.002637893 -0.003080920 0.006605221 0.000040032 -0.001449103 -0.001096223 -0.000372443 -0.001047861 0.000369697 0.004476412 -0.006423032 -0.005544417 0.004387169 -0.001845641 -0.000052138 -0.000868416 -0.009310461 -0.004154747 -0.011373567 0.010265081 0.000628367 0.005947323 -0.007900622 -0.001746139 -0.007710474 0.005030255 0.002814181 0.012024738 0.056709334 0.010307541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.093410486682 -749.093421782615 -0.000011295933 -749.093421624590 0.000000158026 -749.093421833533 -0.000000208943 -749.093421837515 -0.000000003982 -749.093421839517 -0.000000002002 -749.093421839697 -0.000000000179 -749.093421839711 -0.000000000014 -749.093421839738 -0.000000000027 -749.093421840 9 7.452746763590e+02 -4.108664546480e+03 1.432405826214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778012 -18.726598 -14.019006 -10.002126 -9.960210 -9.958645 -9.919942 -9.918610 -9.918319 -9.917360 -9.914680 -9.908341 -9.904249 -9.903974 -9.900431 -9.883188 -9.880781 -0.951404 -0.938889 -0.823751 -0.786800 -0.727299 -0.726995 -0.703658 -0.664717 -0.651265 -0.626096 -0.575148 -0.572423 -0.564987 -0.518503 -0.515542 -0.514104 -0.489473 -0.466648 -0.453557 -0.433766 -0.424435 -0.406253 -0.397503 -0.391039 -0.385714 -0.373262 -0.370012 -0.363935 -0.359008 -0.350584 -0.347721 -0.338465 -0.326994 -0.324520 -0.314294 -0.303813 -0.297681 -0.294359 -0.292964 -0.286244 -0.247466 -0.227584 -0.223619 -0.218759 -0.215015 -0.198384 -0.068897 -0.044602 -0.039526 0.014164 0.047944 0.056828 0.078446 0.092777 0.096346 0.099958 0.104414 0.110913 0.118987 0.119919 0.123118 0.133808 0.142948 0.151137 0.155787 0.160165 0.161832 0.169406 0.171019 0.175744 0.182325 0.183088 0.192647 0.200119 0.202653 0.204905 0.215387 0.224892 0.228520 0.239718 0.252745 0.255887 0.259882 0.262881 0.268866 0.271800 0.278251 0.284684 0.289502 0.295323 0.303848 0.308927 0.318071 0.328715 0.335927 0.345793 0.353028 0.359347 0.365058 0.370206 0.379397 0.386376 0.392510 0.396144 0.411418 0.416897 0.427305 0.429945 0.439269 0.440571 0.455551 0.462448 0.474597 0.477074 0.500379 0.512710 0.518305 0.520134 0.536686 0.546542 0.555768 0.563819 0.579032 0.586558 0.601617 0.627440 0.638972 0.662823 0.676256 0.721501 0.739752 0.756347 0.774114 0.794152 0.827810 0.852946 0.863976 0.881987 0.887541 0.910921 0.914737 0.929117 0.943732 0.986781 0.989417 1.002242 1.013943 1.023597 1.047278 1.058975 1.064201 1.084586 1.087916 1.096252 1.104128 1.110766 1.117593 1.121499 1.145857 1.153148 1.158010 1.170196 1.189773 1.230806 1.239831 1.290419 1.312170 1.325518 1.329991 1.391030 1.396726 1.443180 1.697266 1.793853 22.302434 22.383538 22.498951 22.567560 22.579832 22.585671 22.620744 22.623707 22.660473 22.664872 22.677127 22.704489 22.746309 22.811899 31.454690 41.565485 41.579905 29.116875 29.117809 22.045933 15.957681 15.958698 15.954592 15.954000 15.953623 15.956575 15.953977 15.953556 15.957044 15.957391 15.953029 15.957315 15.957527 15.957547 2.480597 2.472312 2.133205 1.546127 1.455439 1.570670 1.553658 1.564314 1.528579 1.625909 1.458044 1.722614 1.388566 1.522005 1.469702 1.315862 1.367411 1.518771 1.258980 1.218982 1.343347 1.206405 1.197718 1.041064 1.110457 1.213546 1.304196 1.472709 1.414160 1.318503 1.400815 1.756917 1.269691 1.313529 1.221403 1.310477 1.196364 1.167659 1.391148 1.634285 1.238462 1.773053 2.039903 1.529857 1.599749 2.337003 1.742803 1.426958 1.464578 1.978819 1.513686 1.466798 1.372653 1.096364 1.420057 1.162245 1.236945 1.156387 1.376306 1.132050 1.302666 1.347358 1.230879 1.268763 1.484080 1.208770 1.213583 1.067030 1.308842 1.309575 1.299407 1.092511 1.306676 1.406651 1.245672 1.445271 1.766062 1.177927 1.241580 1.118167 1.355112 1.348384 1.317274 1.405917 1.553734 1.392158 1.613303 1.168971 1.329729 1.395579 1.480712 1.466541 1.519330 1.653479 1.502704 1.920603 1.911315 1.461688 2.151619 1.725168 1.960648 2.005846 2.050435 2.061940 2.008198 2.340206 1.791686 2.258826 2.075324 2.551808 1.985012 1.905993 2.539081 1.813161 2.486806 2.005991 1.924632 2.133672 2.007490 1.838517 1.840220 2.854688 1.941506 1.816941 2.703639 2.809982 2.956120 2.235859 2.111386 2.324977 2.441076 2.444080 2.323432 2.634807 2.724655 2.899084 2.772193 2.816149 2.584833 2.760900 2.992355 2.999871 3.143614 2.931479 2.852140 2.992267 2.863113 2.897285 2.886035 2.713096 2.928969 2.759892 2.794561 2.802645 2.629154 2.669520 2.583287 2.644390 2.719462 2.774621 2.696191 2.704724 2.830091 2.921654 2.898047 2.815484 3.164678 2.953648 2.782108 2.819346 2.790536 2.926176 5.132035 5.458829 57.410859 57.399008 57.409271 57.394194 57.405080 57.409137 57.405184 57.408915 57.384112 57.383483 57.393181 57.394757 57.401821 57.386865 80.074386 105.844682 105.840417 7.452746763590D+02 PT7595.800S Wed Nov 8 08:24:32 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 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.299160 -0.223281 -0.628273 0.427417 0.426511 -0.010626 -0.536664 -0.539985 -0.597242 -0.638991 0.347584 -0.699613 -0.697849 0.080134 -0.310093 -0.090001 -0.569467 0.208818 0.237472 0.225271 0.189926 0.270609 0.269492 0.232426 0.222712 0.216553 0.224246 0.217624 0.255856 0.230242 0.209634 0.254525 0.318592 0.327451 0.226910 0.221240 0.00000 -9.95864 -9.91994 -9.91861 -9.91832 -9.91736 -9.91468 -9.90834 -9.90425 -9.90397 -9.90043 -9.88319 -9.88078 -0.95140 -0.93889 -0.82375 -0.78680 -0.72730 -0.72700 -0.70366 -0.66472 -0.65127 -0.62610 -0.57515 -0.57242 -0.56499 -0.51850 -0.51554 -0.51410 -0.48947 -0.46665 -0.45356 -0.43377 -0.42443 -0.40625 -0.39750 -0.39104 -0.38571 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85937 0.93947 0.93264 0.97226 1.37246 1.07633 0.20278 0.45772 0.34055 1.13252 0.85920 0.97179 0.86137 1.24888 1.09316 1.03439 0.40288 0.30369 0.37037 1.15913 0.83129 0.82462 0.73255 0.99147 0.99709 1.15224 0.24007 0.22192 0.48722 1.17439 0.81383 0.75364 0.41553 0.91332 0.90401 0.76765 -0.16766 -0.17499 0.20475 1.17439 0.81383 0.75368 0.41493 0.91688 0.90337 0.76468 -0.17859 -0.18647 0.21584 1.17444 0.81370 0.76264 0.40652 0.75951 0.95375 0.81637 0.04126 0.05913 0.20708 1.17425 0.81419 0.72021 0.69663 0.92064 0.87547 0.87730 0.17888 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0.50946 0.24572 0.51463 0.27951 0.51220 0.27586 0.51260 0.25147 0.49450 0.18613 0.48825 0.17736 0.51240 0.26535 0.51233 0.26918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285929 -0.278252 -0.637611 0.395545 0.407479 0.005609 -0.522865 -0.521091 -0.565964 -0.598159 0.344497 -0.685382 -0.688052 0.124321 -0.342749 -0.042908 -0.556170 0.203339 0.210354 0.216597 0.206722 0.217617 0.284462 0.253558 0.213465 0.213079 0.222048 0.213406 0.244817 0.205853 0.211942 0.235934 0.319364 0.334391 0.222243 0.218487 0.00000 -9.19322547e-01 -1.24053242e+00 -1.27268194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3367 -3.1531 -0.3235 3.9379 -100.1997 -92.7993 -107.1849 -16.3608 -9.9062 -2.8993 -0.1384 7.2620 -7.1236 -16.3608 -9.9062 -2.8993 -18.9617 -0.2621 -10.6577 13.6493 -76.8332 -20.4073 -2.9377 -0.0710 -5.2469 -0.7945 -4215.1196 -1681.1102 -558.6684 -348.6415 -176.2048 -13.6985 -15.3155 -70.3694 -19.5325 -1006.8956 -935.6640 -392.2439 -87.8720 -36.5312 15.3756 0 -749.0934218 3.835E-9 9.198E-6 -0.1028841,5.399112,-5.296228,-12.1638642,-7.3650409,-2.1555945 C01 [X(C14H19N1O2)] -0.9193225 -1.2405324 -0.1272682 @ -0.000001429 -0.000015029 0.000006999 -0.000010120 -0.000011917 -0.000000732 -0.000005884 -0.000017687 0.000010627 0.000013760 -0.000006787 0.000000039 -0.000022123 -0.000012799 -0.000001777 -0.000003853 0.000020667 0.000013835 -0.000003852 -0.000002143 -0.000026877 0.000002625 0.000001408 -0.000000576 -0.000016104 -0.000018366 -0.000013774 0.000019094 -0.000014502 0.000000161 0.000000747 0.000018774 0.000014366 0.000003706 0.000001865 0.000030337 0.000007396 0.000005732 0.000003901 0.000003043 0.000032648 0.000007099 0.000011765 0.000006844 -0.000008302 -0.000003233 0.000006912 -0.000013313 0.000001532 -0.000008635 -0.000010597 0.000001159 -0.000001340 -0.000000830 -0.000000185 0.000002411 -0.000003935 -0.000001535 0.000001006 0.000009624 0.000000545 0.000005681 0.000006539 0.000009100 0.000002960 -0.000001080 -0.000003201 0.000004596 0.000003042 0.000000207 0.000004451 -0.000011460 0.000001121 0.000000167 -0.000010337 0.000001637 0.000004921 -0.000010267 0.000000446 0.000005091 0.000005857 -0.000000680 0.000002547 0.000004384 0.000000662 -0.000001628 0.000005336 0.000001265 -0.000004668 -0.000003374 0.000000961 -0.000005907 0.000002164 -0.000003958 -0.000001820 0.000003068 -0.000002725 -0.000003684 -0.000009125 0.000005575 -0.000001656 0.000000381 -0.000003659 0.000001319 -0.000000527 -0.000003802 -0.000001430 -0.000000877 214.1552999999999 AuxInfo=1/0/N:17,12,13,16,7,8,15,9,10,4,5,11,6,14,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1NC3C3C3CCC3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s9s10;s7;s8;s2s3s11;s1;s15;s16;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s16;s3;s3;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000201974 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,12,13,16,7,8,15,9,10,4,5,11,6,14,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1NC3C3C3CCC3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s9s10;s7;s8;s2s3s11;s1;s15;s16;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s16;s3;s3;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26700.inp" -scrdir="/scratch/" chk=000201974-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201974 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000102 0.000024 0.086366 0.018028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.8906069663 208 484 208 63 63 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,12,13,16,7,8,15,9,10,4,5,11,6,14,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1NC3C3C3CCC3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s9s10;s7;s8;s2s3s11;s1;s15;s16;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s16;s3;s3;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475004 0.000000 6.543177 2.313260 0.000000 2.448677 4.891518 4.354925 0.000000 2.456882 4.258452 4.923042 2.490648 0.000000 1.426124 5.077835 5.147168 1.421860 1.423117 0.000000 2.892310 6.250096 5.320049 1.521377 3.883454 2.564380 0.000000 2.908769 5.208614 6.253789 3.883647 1.521289 2.566882 5.126230 0.000000 3.729983 3.715218 2.946812 1.414423 2.843126 2.430295 2.553711 4.362611 0.000000 3.733055 2.851547 3.723942 2.841617 1.412189 2.428816 4.362075 2.550461 2.441801 0.000000 4.244165 2.433086 2.470337 2.469177 2.467472 2.818566 3.863496 3.859586 1.417487 1.415327 0.000000 3.326419 7.067615 6.007526 2.549063 4.559380 3.294273 1.552430 5.635812 3.486360 5.115840 4.695259 0.000000 3.360529 6.021154 6.912533 4.552511 2.545565 3.298337 5.638446 1.552788 5.097619 3.468090 4.669726 5.728845 0.000000 5.749166 1.270809 1.388446 3.872587 3.814637 4.323599 5.132149 5.039878 2.578934 2.494566 1.506747 5.923523 5.806737 0.000000 1.494188 7.168608 7.370991 3.318819 3.288682 2.451183 3.564817 3.517909 4.557883 4.532260 5.067849 4.316248 4.297099 6.529189 0.000000 2.419394 8.570191 8.790963 4.623784 4.492104 3.721515 4.619312 4.352545 5.941440 5.838020 6.467926 5.026001 4.785461 7.949216 1.504296 0.000000 3.556559 9.691475 9.757010 5.503687 5.740688 4.832810 5.178878 5.693335 6.853865 7.038101 7.535559 5.556787 6.126311 9.008701 2.527746 1.355334 0.000000 3.942713 6.287750 5.044437 2.157551 4.637646 3.443528 1.106859 5.993711 2.652650 4.852535 4.062019 2.187743 6.598253 5.104976 4.461593 5.564173 6.005131 0.000000 2.661294 6.953379 6.221001 2.171808 4.170579 2.778539 1.105402 5.229909 3.374897 4.878028 4.582260 2.169231 5.831536 5.916637 2.908848 3.848032 4.229157 1.778101 0.000000 3.953952 4.879505 6.305150 4.635964 2.154986 3.442745 5.990521 1.105843 4.852880 2.649781 4.058359 6.598817 2.186563 4.984861 4.402265 5.263449 6.581612 6.765508 6.131535 0.000000 2.672409 6.054660 7.042977 4.176945 2.174549 2.782775 5.230832 1.105504 4.889642 3.378954 4.589763 5.816180 2.171936 5.849774 2.851277 3.517205 4.835752 6.140936 5.098305 1.778057 0.000000 4.600937 4.073760 2.672821 2.155868 3.940275 3.416544 2.726522 5.460071 1.097670 3.445339 2.193947 3.620432 6.158393 2.835366 5.359164 6.723178 7.507329 2.377574 3.634623 5.932520 5.963262 0.000000 4.634347 2.486083 3.995823 3.936880 2.184028 3.433584 5.457292 2.772806 3.423122 1.095670 2.157101 6.173031 3.636295 2.642317 5.358849 6.601552 7.847127 5.921909 5.958590 2.432720 3.691477 4.337906 0.000000 2.750207 7.322548 6.555795 2.810503 4.271194 3.055878 2.192168 5.101526 3.933450 5.061811 4.941514 1.103308 4.999367 6.277945 3.879561 4.379380 5.006420 3.101993 2.514347 6.135976 5.226962 4.324313 6.072685 0.000000 4.119954 8.061418 6.848763 3.506528 5.602970 4.279344 2.201248 6.640358 4.418416 6.184695 5.704876 1.105444 6.718781 6.883190 4.899066 5.423990 5.703575 2.523249 2.504522 7.627646 6.724535 4.380162 7.252921 1.790606 0.000000 4.015264 6.704461 5.456927 2.813813 4.740732 3.684549 2.205355 5.892983 3.346503 5.048884 4.474398 1.105157 5.876148 5.528845 5.168293 5.960830 6.593744 2.556062 3.098195 6.782241 6.263132 3.348279 6.047618 1.790571 1.790876 0.000000 4.052451 5.548727 6.442253 4.731274 2.807673 3.689152 5.899003 2.202895 5.020394 3.317842 4.434824 5.895366 1.104752 5.385268 5.154133 5.763899 7.096292 6.779590 6.280949 2.548254 3.098098 6.031709 3.336158 5.251440 6.933161 5.833963 0.000000 4.151656 6.841646 7.915940 5.597377 3.504183 4.283066 6.642192 2.201760 6.169668 4.403787 5.683050 6.712206 1.105480 6.757101 4.872618 5.116999 6.428738 7.628113 6.739865 2.524832 2.506309 7.240960 4.405197 5.909669 7.658771 6.906668 1.790049 0.000000 2.794142 6.596635 7.154466 4.261915 2.807207 3.061248 5.104637 2.195247 5.038165 3.912925 4.911703 4.989507 1.103824 6.183118 3.888329 4.209252 5.495153 6.134730 5.253184 3.103093 2.523656 6.044009 4.333187 4.141766 5.910360 5.211099 1.790139 1.792061 0.000000 2.142641 7.277160 7.238836 3.186097 3.824508 2.783929 3.123651 4.366943 4.402173 4.870597 5.127045 4.110961 5.245205 6.539513 1.108348 2.170665 2.676445 3.842796 2.269247 5.191886 3.799908 5.026646 5.779752 3.932000 4.550691 5.032790 6.009923 5.905310 4.831304 0.000000 2.126444 6.762755 7.285592 3.675080 3.017196 2.643592 4.262047 3.033857 4.689210 4.198667 4.919644 5.166910 4.107381 6.298171 1.110750 2.167364 3.215637 5.077086 3.724284 3.721533 2.234864 5.573282 4.870020 4.771829 5.847911 5.912361 4.992203 4.587435 3.983329 1.797648 0.000000 2.679722 8.755371 9.137455 5.097836 4.533620 3.998302 5.262194 4.068905 6.373994 5.938541 6.743298 5.478802 4.230004 8.216402 2.209975 1.098701 2.134474 6.285029 4.640347 4.972532 3.219949 7.244990 6.595320 4.667690 5.957621 6.317583 5.263594 4.380156 3.639156 3.122261 2.618675 0.000000 6.326429 3.239615 1.017036 4.000871 5.048210 5.002669 4.731928 6.468616 2.652595 4.043134 2.677052 5.311660 7.042231 2.122000 7.208781 8.589543 9.481822 4.356425 5.701368 6.685979 7.209549 2.089580 4.532534 5.965516 6.074287 4.698006 6.610388 8.098494 7.127328 7.001195 7.275327 8.985670 0.000000 7.541365 2.517963 1.019108 5.370514 5.819934 6.135832 6.312877 7.082101 3.959762 4.542144 3.394174 6.982702 7.733720 2.067563 8.346366 9.777641 10.748776 5.976620 7.210955 7.026766 7.901441 3.627759 4.633624 7.549096 7.795130 6.384929 7.196995 8.700108 8.042797 8.208854 8.210735 10.114515 1.755664 0.000000 4.434901 10.681648 10.783636 6.505953 6.630275 5.780860 6.145736 6.421783 7.874678 7.972186 8.534593 6.357295 6.691290 10.018982 3.525760 2.142028 1.095312 6.990209 5.214342 7.301277 5.525919 8.539566 8.742756 5.718065 6.427595 7.388942 7.693576 6.856519 6.017523 3.768926 4.140782 2.485624 10.501261 11.780271 0.000000 3.920375 9.751809 9.659431 5.458764 6.062951 5.033357 4.951198 6.243181 6.769875 7.252256 7.575867 5.487052 6.831607 9.008744 2.795234 2.146269 1.097278 5.619900 3.896101 7.108316 5.434426 7.297615 8.121222 5.140357 5.513049 6.565621 7.748155 7.242663 6.224452 2.483641 3.504031 3.120237 9.338701 10.639626 1.866824 0.000000 C14H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,12,13,16,7,8,15,9,10,4,5,11,6,14,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36OO1NC3C3C3CCC3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s9s10;s7;s8;s2s3s11;s1;s15;s16;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s16;s3;s3;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6979585 0.2653943 0.2161783 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= 9870 NPrTT= 49869 LenC2= 8944 LenP2D= 28966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.02D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.723896660770 -748.682297292083 0.041599368687 -748.930130666796 -0.247833374713 -748.868754671337 0.061375995459 -749.052042367815 -0.183287696478 -749.092194760853 -0.040152393039 -749.092970719902 -0.000775959049 -749.093504714700 -0.000533994798 -749.093549261417 -0.000044546717 -749.093554706318 -0.000005444901 -749.093397300013 0.000157406305 -749.093397142766 0.000000157247 -749.093397693682 -0.000000550916 -749.093397824492 -0.000000130810 -749.093397883447 -0.000000058955 -749.093397886151 -0.000000002704 -749.093397886262 -0.000000000111 -749.093397886308 -0.000000000046 -749.093397886297 0.000000000011 -749.093397886 19 7.452747779416e+02 -4.108664747912e+03 1.432405965118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812834. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.93D+02 1.22D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.15D+02 1.76D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.94D-01 6.13D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.47D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.19D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 9.48D-13 1.44D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 6.02D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.905 -4.845 175.263 2.528 1.853 104.367 384.230 -23.511 336.865 10.502 -1.459 166.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2494.100S Wed Nov 8 08:35:01 2017 -18.77802 -18.72660 -14.01900 -10.00212 -9.96021 -9.95864 -9.91994 -9.91861 -9.91832 -9.91735 -9.91468 -9.90834 -9.90425 -9.90397 -9.90043 -9.88319 -9.88078 -0.95141 -0.93889 -0.82375 -0.78679 -0.72730 -0.72699 -0.70366 -0.66472 -0.65126 -0.62610 -0.57515 -0.57242 -0.56498 -0.51850 -0.51554 -0.51410 -0.48947 -0.46665 -0.45356 -0.43377 -0.42443 -0.40625 -0.39750 -0.39104 -0.38571 -0.37326 -0.37001 -0.36393 -0.35901 -0.35058 -0.34772 -0.33846 -0.32699 -0.32452 -0.31429 -0.30381 -0.29768 -0.29436 -0.29296 -0.28624 -0.24746 -0.22758 -0.22362 -0.21876 -0.21501 -0.19838 -0.06889 -0.04460 -0.03953 0.01417 0.04795 0.05683 0.07845 0.09278 0.09635 0.09996 0.10442 0.11092 0.11899 0.11992 0.12312 0.13381 0.14295 0.15113 0.15578 0.16017 0.16183 0.16941 0.17102 0.17574 0.18233 0.18309 0.19265 0.20012 0.20265 0.20491 0.21539 0.22489 0.22852 0.23973 0.25275 0.25588 0.25987 0.26288 0.26887 0.27180 0.27826 0.28469 0.28951 0.29532 0.30386 0.30893 0.31808 0.32872 0.33595 0.34580 0.35304 0.35937 0.36506 0.37021 0.37940 0.38638 0.39252 0.39614 0.41142 0.41690 0.42730 0.42994 0.43928 0.44057 0.45557 0.46245 0.47460 0.47708 0.50038 0.51272 0.51830 0.52013 0.53669 0.54655 0.55575 0.56383 0.57904 0.58657 0.60162 0.62745 0.63897 0.66283 0.67626 0.72150 0.73975 0.75636 0.77412 0.79416 0.82782 0.85295 0.86398 0.88200 0.88753 0.91092 0.91473 0.92911 0.94373 0.98678 0.98942 1.00224 1.01394 1.02359 1.04728 1.05898 1.06420 1.08458 1.08792 1.09625 1.10413 1.11077 1.11759 1.12149 1.14587 1.15316 1.15802 1.17020 1.18978 1.23082 1.23983 1.29042 1.31219 1.32553 1.33000 1.39103 1.39673 1.44318 1.69727 1.79385 22.30244 22.38354 22.49895 22.56756 22.57983 22.58567 22.62075 22.62371 22.66047 22.66487 22.67713 22.70449 22.74631 22.81190 31.45469 41.56549 41.57990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285889 -0.278264 -0.637626 0.395672 0.407454 0.005625 -0.522860 -0.521086 -0.565919 -0.598230 0.344462 -0.685443 -0.688024 0.124344 -0.342864 -0.042862 -0.556187 0.203331 0.210360 0.216592 0.206712 0.217590 0.284468 0.253577 0.213473 0.213081 0.222043 0.213399 0.244805 0.205887 0.211954 0.235934 0.319364 0.334393 0.222245 0.218488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.285889 -0.278264 0.016131 0.395672 0.407454 0.005625 -0.109169 -0.097783 -0.348329 -0.313762 0.344462 -0.005312 -0.007777 0.124344 0.074977 0.193073 -0.115454 0.00000 8.95788214e-01 -1.26267840e+00 5.81948427e-02 2.32905453e+02 -4.84452286e+00 1.75263387e+02 2.52775550e+00 1.85325232e+00 1.04366561e+02 -7.5009 -6.2327 -0.0004 -0.0002 -0.0001 5.9506 19.7927 34.9067 38.1468 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 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|A|A|A|A|A|A 19.5853 34.8737 38.1159 43.4987 51.0228 72.0427 89.7800 119.6159 150.5188 158.9441 168.7055 201.5717 224.0666 241.3301 250.5834 284.4529 297.9982 311.9919 367.2573 385.0963 408.6245 439.5537 471.5034 523.5413 528.0721 544.7847 561.8137 593.2550 614.2445 617.0685 629.1591 730.4344 746.7132 782.1504 789.3649 801.0142 881.9692 885.4367 891.0707 905.6062 939.1030 945.1163 958.9104 971.7780 982.1501 1011.5700 1019.0208 1047.9984 1054.0428 1065.9250 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4.1017 1.2238 1.9722 1.0528 1.0531 1.0925 1.2977 1.0806 1.0779 1.0795 3.5713 2.9091 5.8583 2.2589 4.7794 1.0578 1.0350 1.0351 1.0601 1.0597 1.1040 1.1005 1.1014 1.1001 1.0999 1.0606 1.1014 1.1009 1.0907 1.0946 1.0917 1.1143 1.0447 1.1039 0.0008 0.0033 0.0038 0.0029 0.0039 0.0070 0.0164 0.0263 0.0608 0.0464 0.0529 0.0305 0.0398 0.0900 0.1090 0.1442 0.1136 0.1708 0.2617 0.3148 0.3996 0.3208 0.1635 0.5093 0.4345 0.5712 0.5564 0.3941 0.7056 0.3950 0.6866 0.8533 1.7004 0.7633 0.4480 0.7642 1.4946 1.2389 0.7874 1.3414 0.9027 0.8227 0.7688 0.9714 1.4334 0.7435 1.6611 1.3558 1.1555 1.2364 1.1778 1.1698 1.5962 1.2191 1.9439 1.1050 1.2212 1.2388 1.4114 1.5384 1.2083 1.4153 1.6589 1.4074 4.3254 3.1224 1.8041 1.4151 4.8720 1.4769 2.4567 1.3401 1.3443 1.3971 1.6619 1.3986 1.4091 1.4162 5.1678 4.3617 8.8827 3.5436 7.8053 5.4250 5.4273 5.4292 5.5963 5.6181 5.8976 6.0124 6.0351 6.1443 6.1486 5.9711 6.2152 6.2237 6.2142 6.2698 6.3626 6.7295 7.6708 8.8272 0.2045 13.6371 0.9650 0.2592 0.0889 0.5594 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