Gaussian 09 GINC-KIMIK2033 CBGUSER 000029169 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,9,13,14,6,15,11,16,10,7,4,8,12,5,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNC3C3CC3C3CCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s10;s7;s8;s3s13;s14;s15s17;s3;s3;s6;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s16;s16;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1377.inp" -scrdir="/scratch/" chk=000029169.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029169 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 16 14 14 12 12 12 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 12 5 8 10 16 19 20 5 6 7 12 9 21 22 8 14 15 11 23 24 13 25 26 12 27 28 16 29 30 17 31 18 34 32 33 18 35 36 37 38 39 40 41 42 1.2284 1.3681 1.3779 1.4489 1.4579 1.464 1.464 1.3818 1.4902 1.4234 1.4441 1.5376 1.0966 1.0955 1.3979 1.4097 1.3996 1.5363 1.0958 1.0982 1.5284 1.0953 1.0933 1.5281 1.0955 1.0959 1.5271 1.0981 1.0956 1.3994 1.0863 1.3976 1.0833 1.0976 1.0975 1.3931 1.0868 1.087 1.0921 1.0963 1.0968 1.0958 1.0956 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 5 8 16 16 19 5 5 6 2 2 4 4 4 4 9 9 21 4 4 8 2 2 7 6 6 6 11 11 23 2 2 2 13 13 25 9 9 9 12 12 27 1 1 5 10 10 10 16 16 29 7 7 17 8 8 18 3 3 3 13 13 32 14 14 18 15 15 17 3 3 3 37 37 38 3 3 3 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 10 10 19 20 20 6 7 7 4 12 12 9 21 22 21 22 22 8 14 14 7 15 15 11 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 5 11 11 16 29 30 29 30 30 17 31 31 18 34 34 13 32 33 32 33 33 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.0951 125.5987 124.3055 110.6231 110.6225 110.2741 122.2043 107.7509 130.0443 107.8958 127.1973 124.9059 110.1841 109.0812 110.6556 109.7109 109.5047 107.6614 106.8829 134.4464 118.6707 107.3731 130.0035 122.6233 112.2775 109.6978 109.0023 109.8815 108.7696 107.065 112.1189 106.936 109.16 111.4995 111.987 104.7606 112.6481 109.3027 110.2435 108.3946 107.856 108.2824 124.0576 121.2517 114.6168 111.0402 108.9241 111.4599 107.8418 112.4762 104.7894 119.2862 120.8008 119.913 117.6225 122.3079 120.0687 110.3334 111.5669 109.9243 109.4431 108.4747 106.9951 120.7722 119.5234 119.7044 121.0252 119.4119 119.5629 112.6584 112.2592 110.1343 108.8511 104.9696 107.5987 110.5508 110.607 112.1637 106.5374 108.3727 108.4107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 8 8 10 10 5 5 10 10 5 5 5 8 8 8 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 6 6 7 7 5 5 5 7 7 7 5 5 6 6 2 2 4 4 4 4 4 21 21 21 22 22 22 4 4 14 14 4 4 8 8 2 2 7 7 6 6 6 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 9 9 27 27 28 28 10 10 10 29 29 29 30 30 30 7 7 31 31 8 8 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 8 8 8 8 10 10 10 10 10 10 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 12 4 12 7 15 7 15 13 25 26 13 25 26 13 32 33 13 32 33 37 38 39 37 38 39 40 41 42 40 41 42 2 12 2 12 9 21 22 9 21 22 8 14 8 14 1 11 1 11 11 23 24 11 23 24 11 23 24 2 15 2 15 17 31 17 31 18 34 18 34 12 27 28 12 27 28 12 27 28 16 29 30 16 29 30 16 29 30 1 5 1 5 1 5 3 32 33 3 32 33 3 32 33 18 35 18 35 17 36 17 36 15 36 15 36 0.4396 -179.9041 -179.2892 0.3671 -0.2365 179.7668 179.4966 -0.5001 89.686 -147.8134 -34.9986 -90.0057 32.4949 145.3097 -61.4072 60.4761 179.0033 176.099 -62.0178 56.5094 68.9319 -54.3797 -174.2486 -168.3711 68.3173 -51.5516 -59.3059 -177.0636 61.7712 177.9966 60.239 -60.9263 179.7786 0.1124 -0.4627 179.8712 -22.9301 97.5604 -144.1787 157.3701 -82.1394 36.1215 0.3185 -179.7142 -179.9482 0.0192 -0.4632 176.4375 179.138 -3.9613 49.2013 171.682 -71.385 -70.9098 51.5709 168.5039 171.1341 -66.3853 50.5477 -0.0537 179.9433 179.9728 -0.0301 -179.9531 0.0609 0.0113 -179.9747 -179.9785 -0.3365 0.0252 179.6672 -54.6012 -175.1607 65.9292 -176.9778 62.4627 -56.4474 66.1195 -54.44 -173.3501 -179.5118 -60.8971 54.2363 60.6167 179.2313 -65.6352 -56.4067 62.2079 177.3414 -152.1382 30.8652 -31.059 151.9444 85.9706 -91.026 -59.1137 177.7565 61.3493 -178.3788 58.4914 -57.9158 66.5733 -56.5565 -172.9637 0.0112 -179.9795 179.9973 0.0066 -0.0016 179.8974 -179.652 0.2469 -0.0163 -179.9151 179.9744 0.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12082 LenP2D= 38637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.47D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00394 0.00477 0.00562 0.00687 0.00844 0.00894 0.00919 0.01371 0.01493 0.01613 0.01887 0.01942 0.02015 0.02036 0.02081 0.02104 0.02127 0.02140 0.02152 0.02197 0.02448 0.02836 0.03216 0.03754 0.04082 0.04328 0.04418 0.04518 0.04831 0.04985 0.05324 0.05594 0.05647 0.06027 0.07066 0.07096 0.07446 0.07514 0.08003 0.08101 0.08207 0.09108 0.09385 0.09529 0.09703 0.10701 0.11994 0.12250 0.12843 0.13285 0.15679 0.15888 0.15962 0.16000 0.16001 0.16003 0.16008 0.16039 0.16129 0.16195 0.17712 0.18728 0.19083 0.20673 0.21980 0.22007 0.22062 0.22617 0.23820 0.24233 0.24737 0.24918 0.25009 0.25127 0.26526 0.27581 0.28375 0.28950 0.29363 0.30776 0.32909 0.33645 0.33894 0.33955 0.33972 0.33993 0.34063 0.34079 0.34109 0.34144 0.34156 0.34160 0.34173 0.34185 0.34235 0.34297 0.34408 0.34621 0.35040 0.35172 0.35246 0.35338 0.35619 0.36011 0.36618 0.37897 0.38418 0.39278 0.39522 0.40385 0.41471 0.44146 0.45227 0.45847 0.45969 0.47716 0.49405 0.50002 0.84238 RFO step: Lambda=-3.30607050D-08. 1 2 0.00111012 0.00000048 0.00000019 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.41025 2.67198 2.63577 2.78918 2.80991 2.79292 2.79293 2.67276 2.84886 2.71400 2.76391 2.92955 2.09982 2.09163 2.73545 2.68977 2.67770 2.92612 2.09070 2.09281 2.92011 2.08576 2.08200 2.90503 2.08706 2.09927 2.91631 2.08972 2.09135 2.65397 2.07088 2.65788 2.06925 2.11724 2.09284 2.70477 2.07023 2.07108 2.08534 2.11735 2.08798 2.08710 2.08847 2.11654 1.88404 2.21890 2.17900 1.97193 1.95837 1.94525 2.14065 1.86757 2.27496 1.91200 2.20957 2.16145 1.92072 1.92044 1.93212 1.90891 1.92655 1.85400 1.86631 2.33351 2.08334 1.89477 2.26465 2.12377 1.94652 1.92218 1.90425 1.91346 1.90427 1.87151 1.96915 1.89579 1.89007 1.90223 1.90799 1.89742 1.98415 1.94870 1.91170 1.87714 1.87259 1.86423 2.17217 2.11519 1.99558 1.93927 1.90722 1.91447 1.89923 1.93098 1.87121 2.07499 2.10377 2.10442 2.05147 2.12242 2.10930 1.97258 1.94490 1.87730 1.90561 1.89722 1.86219 2.11049 2.09358 2.07911 2.12231 2.08220 2.07867 1.92946 1.97097 1.91167 1.88234 1.88198 1.88476 1.91540 1.91415 1.97897 1.88555 1.88566 1.88155 -0.01194 -3.13426 -3.10161 0.05925 0.01341 -3.13168 3.10456 -0.04052 1.47574 -2.69640 -0.63860 -1.60565 0.50539 2.56319 -1.25079 0.90281 2.93810 2.81524 -1.31433 0.72096 1.01212 -1.09853 3.08350 -3.04700 1.12553 -0.97562 -0.98692 -3.05567 1.12338 3.06489 0.99614 -1.10800 -3.13727 -0.01431 0.00563 3.12859 -0.39682 1.70790 -2.53128 2.74313 -1.43534 0.60868 0.00258 3.13604 -3.13757 -0.00411 -0.05541 3.06245 3.10805 -0.05728 0.86307 2.99166 -1.24177 -1.24858 0.88001 2.92977 3.00081 -1.15379 0.89597 -0.00995 3.13480 3.13839 -0.00005 -3.13310 0.01166 -0.00043 -3.13886 -3.13666 0.00338 0.00104 3.14108 -0.97391 -3.10147 1.12047 -3.10752 1.04810 -1.01315 1.13092 -0.99664 -3.05789 2.94516 -1.24208 0.80458 0.83780 2.93374 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0.00001 0.00007 -0.00001 0.00000 0.00002 -0.00010 0.00002 -0.00008 0.00006 -0.00003 -0.00010 0.00003 0.00008 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00010 -0.00010 0.00000 0.00009 0.00010 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00008 0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00026 -0.00021 0.00047 0.00000 -0.00013 -0.00018 -0.00033 -0.00038 0.00033 0.00024 0.00042 0.00058 0.00049 0.00066 0.00020 0.00017 0.00013 0.00036 0.00033 0.00029 0.00085 0.00084 0.00087 0.00065 0.00065 0.00067 -0.00021 -0.00023 -0.00023 -0.00001 -0.00003 -0.00003 -0.00016 0.00029 -0.00029 0.00017 -0.00034 -0.00050 -0.00048 -0.00019 -0.00034 -0.00033 0.00020 0.00023 0.00007 0.00009 0.00061 0.00041 0.00007 -0.00012 0.00021 0.00017 0.00018 0.00031 0.00026 0.00027 0.00034 0.00030 0.00031 -0.00005 0.00000 -0.00007 -0.00002 0.00005 -0.00005 0.00007 -0.00003 0.00002 0.00004 -0.00005 -0.00002 -0.00007 -0.00013 -0.00005 0.00000 -0.00006 0.00002 -0.00008 -0.00014 -0.00005 -0.00089 -0.00087 -0.00085 -0.00082 -0.00080 -0.00079 -0.00097 -0.00095 -0.00094 -0.00014 0.00005 -0.00004 0.00015 -0.00014 0.00005 -0.00050 -0.00036 -0.00049 -0.00041 -0.00027 -0.00040 -0.00050 -0.00037 -0.00049 -0.00007 -0.00008 0.00003 0.00002 0.00005 0.00005 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 2.41035 2.67201 2.63571 2.78926 2.80997 2.79295 2.79303 2.67278 2.84888 2.71396 2.76382 2.92955 2.09983 2.09162 2.73546 2.68978 2.67771 2.92608 2.09069 2.09281 2.92022 2.08574 2.08196 2.90495 2.08706 2.09931 2.91627 2.08969 2.09134 2.65394 2.07088 2.65785 2.06925 2.11723 2.09283 2.70479 2.07022 2.07108 2.08534 2.11735 2.08795 2.08709 2.08844 2.11652 1.88403 2.21895 2.17895 1.97184 1.95829 1.94524 2.14060 1.86758 2.27500 1.91198 2.20963 2.16141 1.92072 1.92043 1.93217 1.90879 1.92664 1.85399 1.86629 2.33352 2.08335 1.89480 2.26463 2.12375 1.94641 1.92217 1.90426 1.91349 1.90435 1.87152 1.96911 1.89578 1.89004 1.90218 1.90795 1.89759 1.98416 1.94877 1.91168 1.87715 1.87261 1.86413 2.17218 2.11511 1.99564 1.93924 1.90712 1.91449 1.89932 1.93096 1.87126 2.07498 2.10376 2.10444 2.05147 2.12239 2.10932 1.97249 1.94480 1.87729 1.90571 1.89733 1.86221 2.11049 2.09362 2.07908 2.12232 2.08222 2.07864 1.92947 1.97093 1.91159 1.88235 1.88203 1.88480 1.91538 1.91413 1.97897 1.88559 1.88566 1.88156 -0.01168 -3.13447 -3.10114 0.05925 0.01328 -3.13186 3.10424 -0.04091 1.47608 -2.69616 -0.63818 -1.60508 0.50587 2.56385 -1.25059 0.90299 2.93823 2.81561 -1.31400 0.72125 1.01297 -1.09769 3.08437 -3.04635 1.12618 -0.97495 -0.98713 -3.05590 1.12315 3.06488 0.99610 -1.10803 -3.13744 -0.01401 0.00534 3.12877 -0.39717 1.70740 -2.53176 2.74294 -1.43568 0.60834 0.00278 3.13627 -3.13751 -0.00402 -0.05480 3.06287 3.10812 -0.05740 0.86329 2.99183 -1.24159 -1.24827 0.88027 2.93004 3.00115 -1.15349 0.89628 -0.00999 3.13481 3.13832 -0.00006 -3.13305 0.01160 -0.00035 -3.13888 -3.13665 0.00342 0.00099 3.14106 -0.97398 -3.10160 1.12042 -3.10752 1.04804 -1.01312 1.13085 -0.99677 -3.05794 2.94428 -1.24295 0.80373 0.83698 2.93293 -1.30357 -1.23487 0.86109 2.90777 -2.61551 0.54915 -0.44863 2.71602 1.55131 -1.56722 -1.07076 3.03740 1.01208 3.11185 0.93682 -1.08850 1.06025 -1.11478 -3.14010 -0.00017 -3.14118 3.13836 -0.00265 -0.00153 3.14079 3.14157 0.00071 0.00116 -3.14116 -3.14101 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.004469 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.540318e-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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 12 5 8 10 16 19 20 5 6 7 12 9 21 22 8 14 15 11 23 24 13 25 26 12 27 28 16 29 30 17 31 18 34 32 33 18 35 36 37 38 39 40 41 42 1.2754 1.414 1.3948 1.476 1.4869 1.4779 1.478 1.4144 1.5076 1.4362 1.4626 1.5503 1.1112 1.1068 1.4475 1.4234 1.417 1.5484 1.1064 1.1075 1.5453 1.1037 1.1017 1.5373 1.1044 1.1109 1.5432 1.1058 1.1067 1.4044 1.0959 1.4065 1.095 1.1204 1.1075 1.4313 1.0955 1.096 1.1035 1.1205 1.1049 1.1044 1.1052 1.12 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 5 8 16 16 19 5 5 6 2 2 4 4 4 4 9 9 21 4 4 8 2 2 7 6 6 6 11 11 23 2 2 2 13 13 25 9 9 9 12 12 27 1 1 5 10 10 10 16 16 29 7 7 17 8 8 18 3 3 3 13 13 32 14 14 18 15 15 17 3 3 3 37 37 38 3 3 3 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 10 10 19 20 20 6 7 7 4 12 12 9 21 22 21 22 22 8 14 14 7 15 15 11 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 5 11 11 16 29 30 29 30 30 17 31 31 18 34 34 13 32 33 32 33 33 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 107.9476 127.1337 124.8473 112.9833 112.2065 111.4549 122.6504 107.0037 130.3459 109.5494 126.5989 123.8421 110.0493 110.0331 110.7021 109.3724 110.3835 106.2263 106.9316 133.7002 119.3667 108.5622 129.7547 121.6828 111.5276 110.1329 109.1053 109.6332 109.1066 107.2297 112.824 108.6205 108.2931 108.9899 109.3196 108.7144 113.6834 111.6522 109.5322 107.5525 107.2913 106.8123 124.456 121.1913 114.3385 111.112 109.2757 109.6908 108.8179 110.6372 107.2124 118.888 120.5374 120.5744 117.5406 121.6056 120.8538 113.0207 111.4347 107.5611 109.1836 108.7029 106.6958 120.9223 119.9532 119.1244 121.5996 119.3013 119.0991 110.5497 112.9281 109.5307 107.8503 107.8297 107.9889 109.7442 109.6727 113.3868 108.0343 108.0406 107.805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 8 8 10 10 5 5 10 10 5 5 5 8 8 8 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 6 6 7 7 5 5 5 7 7 7 5 5 6 6 2 2 4 4 4 4 4 21 21 21 22 22 22 4 4 14 14 4 4 8 8 2 2 7 7 6 6 6 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 9 9 27 27 28 28 10 10 10 29 29 29 30 30 30 7 7 31 31 8 8 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 8 8 8 8 10 10 10 10 10 10 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 12 4 12 7 15 7 15 13 25 26 13 25 26 13 32 33 13 32 33 37 38 39 37 38 39 40 41 42 40 41 42 2 12 2 12 9 21 22 9 21 22 8 14 8 14 1 11 1 11 11 23 24 11 23 24 11 23 24 2 15 2 15 17 31 17 31 18 34 18 34 12 27 28 12 27 28 12 27 28 16 29 30 16 29 30 16 29 30 1 5 1 5 1 5 3 32 33 3 32 33 3 32 33 18 35 18 35 17 36 17 36 15 36 15 -0.684 -179.58 -177.7092 3.3948 0.7682 -179.432 177.8784 -2.3217 84.5539 -154.4923 -36.589 -91.9971 28.9566 146.8599 -71.6652 51.7274 168.3408 161.3016 -75.3058 41.3077 57.9903 -62.9412 176.6715 -174.5803 64.4882 -55.8991 -56.5462 -175.077 64.3649 175.6052 57.0744 -63.4836 -179.7526 -0.8198 0.3224 179.2552 -22.7363 97.8552 -145.0314 157.1696 -82.2389 34.8745 0.1476 179.682 -179.7696 -0.2352 -3.1747 175.4655 178.0779 -3.2818 49.4505 171.4096 -71.1482 -71.5381 50.4209 167.8632 171.9338 -66.1071 51.3351 -0.5699 179.611 179.8164 -0.0028 -179.5133 0.6678 -0.0245 -179.8433 -179.7176 0.1938 0.0594 179.9708 -55.8008 -177.7009 64.1982 -178.0479 60.052 -58.0489 64.7971 -57.103 -175.2039 168.7455 -71.1661 46.0993 48.0023 168.0907 -74.6439 -70.6968 49.3916 166.6569 -149.8495 31.4611 -25.7024 155.6082 88.8915 -89.7978 -61.3215 174.0511 58.016 178.3189 53.6915 -62.3437 60.7766 -63.8508 -179.8859 -0.0057 -179.9719 179.8131 -0.1531 -0.0904 179.9516 179.9975 0.0395 0.0657 -179.9762 -179.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,9,13,14,6,15,11,16,10,7,4,8,12,5,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNC3C3CC3C3CCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s10;s7;s8;s3s13;s14;s15s17;s3;s3;s6;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s16;s16;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960055 0.000000 5.196991 4.268286 0.000000 3.628849 2.223229 6.469989 0.000000 2.362503 1.368086 5.395140 1.381775 0.000000 4.231587 3.648148 7.852744 1.490176 2.514889 0.000000 4.619399 2.236796 6.217347 1.423365 2.265949 2.641191 0.000000 4.289150 1.377949 4.876941 2.266243 2.250735 3.730451 1.397918 0.000000 3.653309 4.150575 8.016590 2.483119 2.818386 1.537570 3.846521 4.651200 0.000000 2.919673 1.448863 2.927612 3.628192 2.505698 4.983288 3.637025 2.499676 5.237252 0.000000 2.406555 3.820243 7.295623 2.884039 2.501785 2.552550 4.285498 4.705834 1.536350 4.588803 0.000000 1.228387 2.519145 5.771063 2.505714 1.444144 3.003309 3.664970 3.652967 2.550163 3.084684 1.528056 0.000000 3.402146 2.470419 2.450508 4.420662 3.343898 5.699303 4.430782 3.338617 5.741694 1.528437 5.196055 3.731788 0.000000 6.022350 3.562435 7.226949 2.612121 3.662258 3.371904 1.409670 2.415002 4.773308 4.882036 5.472083 5.029030 5.602905 0.000000 5.468117 2.517385 4.696280 3.611001 3.620083 5.026844 2.454123 1.399619 6.025742 3.096789 6.097655 4.977723 3.752242 2.829391 0.000000 4.180430 3.812530 1.457931 5.866019 4.692463 7.128000 5.876879 4.688062 7.063906 2.518780 6.319842 4.840045 1.527130 7.028381 4.877223 0.000000 6.906340 4.124608 7.105328 3.815306 4.617396 4.746376 2.423937 2.764910 6.106418 5.205644 6.696772 6.051052 5.853620 1.399403 2.429174 7.154639 0.000000 6.673115 3.723754 5.967529 4.195114 4.598632 5.417618 2.801899 2.392912 6.627192 4.479497 6.955485 6.027770 5.071463 2.427718 1.397583 6.209374 1.393081 0.000000 6.101933 4.556557 1.463988 6.658747 5.807692 8.096250 6.134525 4.783148 8.433486 3.508934 7.955005 6.456250 2.884625 6.923703 4.260331 2.402577 6.570866 5.338363 0.000000 6.169156 5.649550 1.464010 7.852109 6.709311 9.202656 7.655152 6.314185 9.270381 4.247688 8.422263 6.915321 3.756882 8.672786 6.097076 2.402585 8.517593 7.334754 2.402486 0.000000 4.667057 4.158768 8.387687 2.119335 3.072858 1.096603 3.097506 4.196993 2.168875 5.468285 2.885517 3.478867 6.393587 3.673270 5.438517 7.764228 5.025050 5.757582 8.695914 9.706936 0.000000 5.172663 4.316248 8.482533 2.138325 3.345030 1.095490 2.868965 4.132038 2.165410 5.704580 3.488192 3.957162 6.278254 3.193264 5.293014 7.765547 4.573799 5.447438 8.566273 9.877132 1.769625 0.000000 4.514723 5.214326 9.087277 3.426028 3.871676 2.168087 4.740221 5.660463 1.095770 6.300997 2.169357 3.491407 6.820923 5.505567 7.022270 8.115881 6.884327 7.531212 9.527646 10.318628 2.447403 2.538144 0.000000 3.810322 4.258729 7.878428 2.812826 3.056202 2.160943 4.034604 4.752944 1.098170 5.275320 2.156870 2.832608 5.487078 4.941792 6.073416 6.824036 6.208860 6.682755 8.208442 9.136884 3.061845 2.427654 1.764355 0.000000 3.895903 2.055107 2.612328 4.228736 3.299074 5.656123 3.927091 2.618465 6.109453 1.095306 5.501344 4.035653 2.182410 4.992994 2.750345 2.790314 5.055976 4.122736 3.066855 3.915636 6.031126 6.342383 7.160348 6.217195 0.000000 2.313914 2.081895 3.263192 3.970262 2.683835 5.161177 4.270312 3.312688 5.220960 1.093296 4.280901 2.791126 2.186932 5.589440 4.039971 2.764179 6.043803 5.399786 4.191778 4.342014 5.527582 6.026003 6.220621 5.382361 1.733548 0.000000 2.572614 4.605610 7.658794 3.875837 3.367489 3.490246 5.263512 5.600947 2.161722 5.169678 1.095451 2.142757 5.558507 6.462192 6.975246 6.545556 7.676310 7.892014 8.402285 8.684658 3.873867 4.300076 2.510692 2.443427 6.156982 4.771949 0.000000 2.879920 4.247552 7.750701 3.276808 2.990040 2.851393 4.625435 5.080636 2.174085 5.002914 1.095941 2.136124 5.846023 5.748634 6.446749 6.899569 6.975457 7.267526 8.482018 8.834616 2.753960 3.865615 2.486716 3.067611 5.792289 4.561780 1.776041 0.000000 2.874142 2.725757 3.381740 4.263872 3.154516 5.348058 4.567472 3.744425 5.132772 2.151882 4.585142 3.236741 1.098103 5.808461 4.434211 2.136716 6.270303 5.688727 3.875151 4.532182 6.130165 5.920918 6.177514 4.760344 3.075758 2.527189 4.791051 5.364713 0.000000 4.264576 2.714054 2.794349 4.497989 3.693140 5.816157 4.239735 3.146921 6.021458 2.182110 5.740072 4.359933 1.095562 5.224367 3.304759 2.193538 5.313677 4.489674 2.636629 4.160259 6.584473 6.223642 7.110145 5.664774 2.579313 3.098609 6.168388 6.450250 1.737895 0.000000 6.569935 4.412876 8.255606 2.963762 4.231372 3.225419 2.176082 3.408125 4.691886 5.801721 5.622845 5.469458 6.511733 1.086264 3.915546 7.975518 2.157411 3.408236 7.979273 9.704653 3.418775 2.775707 5.239890 4.904725 5.993827 6.431172 6.603037 5.851071 6.598049 6.157154 0.000000 4.836792 4.617553 2.122919 6.536356 5.414412 7.738938 6.556251 5.427095 7.574375 3.466502 6.910186 5.502982 2.157035 7.661276 5.576711 1.097615 7.767515 6.835466 2.681649 2.693926 8.470223 8.294649 8.611576 7.189914 3.800102 3.765135 7.022641 7.596700 2.449740 2.506677 8.583320 0.000000 3.729242 4.088933 2.102554 6.061587 4.763910 7.221434 6.282938 5.173529 7.000606 2.751142 6.050272 4.613762 2.144519 7.537559 5.548683 1.097537 7.799611 6.927639 3.358637 2.625452 7.785054 7.969591 8.001092 6.843107 3.139302 2.545198 6.172081 6.551401 2.431148 3.075963 8.439209 1.764532 0.000000 5.646087 2.867848 3.851057 4.443192 4.163525 5.910436 3.441792 2.180223 6.773708 2.910247 6.660896 5.382899 3.435815 3.912638 1.083346 4.283665 3.407293 2.155014 3.322543 5.191405 6.329875 6.258438 7.810045 6.787098 2.284236 3.868466 7.466319 7.016314 4.319525 2.997383 4.998717 4.991855 5.021660 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0.29064 -0.2765 -1.3660 1.0446 1.7417 -100.0125 -121.4673 -122.2898 -5.4007 1.1257 1.0946 14.5774 -6.8774 -7.7000 -5.4007 1.1257 1.0946 -29.8135 -62.1650 -7.4817 -26.0474 7.2130 2.6840 -12.6236 11.3438 3.0876 3.5352 -5234.9947 -2869.8777 -305.7551 20.1401 -22.4269 3.8003 18.1382 4.0657 -5.5710 -1320.2651 -992.2693 -568.2217 -15.6036 -18.7796 -5.3239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,9,13,14,6,15,11,16,10,7,4,8,12,5,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNC3C3CC3C3CCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s10;s7;s8;s3s13;s14;s15s17;s3;s3;s6;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s16;s16;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028978 0.000000 5.560458 4.318861 0.000000 3.713168 2.310424 6.580370 0.000000 2.424215 1.413952 5.549051 1.414364 0.000000 4.317340 3.750163 8.003084 1.507554 2.563955 0.000000 4.708461 2.307865 6.221467 1.436189 2.291528 2.671848 0.000000 4.364217 1.394790 4.820047 2.317088 2.271593 3.801328 1.447537 0.000000 3.718636 4.244147 8.221299 2.505683 2.862114 1.550253 3.882160 4.716357 0.000000 3.015433 1.475971 3.040875 3.743497 2.587943 5.114689 3.735863 2.544905 5.360119 0.000000 2.453748 3.880601 7.579197 2.893585 2.521045 2.561768 4.306547 4.744720 1.548439 4.690371 0.000000 1.275447 2.569907 6.050633 2.538444 1.462597 3.042775 3.703390 3.692015 2.583252 3.177741 1.537276 0.000000 3.431448 2.517084 2.527322 4.524279 3.401939 5.806945 4.545642 3.420938 5.823305 1.545254 5.252977 3.781866 0.000000 6.123965 3.643242 7.175309 2.629308 3.701187 3.397683 1.423367 2.478335 4.807831 4.990812 5.498310 5.078192 5.737293 0.000000 5.569129 2.545795 4.536412 3.669763 3.662780 5.104124 2.501552 1.416978 6.103015 3.147015 6.156507 5.041575 3.865360 2.889980 0.000000 4.436924 3.861790 1.486943 6.010185 4.835169 7.309972 5.954628 4.696053 7.280359 2.547020 6.561955 5.065872 1.543243 7.087912 4.835208 0.000000 7.009446 4.188066 6.972587 3.836268 4.653419 4.777370 2.435117 2.811888 6.145170 5.298295 6.727425 6.102506 5.991071 1.404418 2.477196 7.163501 0.000000 6.771975 3.759914 5.768516 4.233590 4.633508 5.474004 2.827617 2.414340 6.686495 4.538621 6.999872 6.082951 5.191245 2.467175 1.406489 6.162076 1.431304 0.000000 6.489817 4.805156 1.477948 6.892174 6.078243 8.330361 6.314346 4.960096 8.667197 3.839434 8.265944 6.788998 3.125471 7.052614 4.395655 2.472146 6.653624 5.401889 0.000000 6.498941 5.609630 1.477958 7.908467 6.804123 9.317059 7.588344 6.169992 9.476884 4.230841 8.692120 7.159253 3.819550 8.546317 5.834998 2.461002 8.295253 7.032978 2.442665 0.000000 4.768719 4.279245 8.593458 2.157576 3.142772 1.111179 3.149668 4.291467 2.186505 5.624442 2.898743 3.530486 6.524718 3.717939 5.540279 7.974270 5.076606 5.838018 9.008449 9.845393 0.000000 5.274848 4.430255 8.584906 2.162766 3.405383 1.106841 2.900288 4.211067 2.196286 5.844490 3.518598 4.015124 6.405062 3.208049 5.371746 7.939470 4.593357 5.500391 8.741122 9.961124 1.774023 0.000000 4.576455 5.319209 9.312898 3.462066 3.926287 2.192712 4.791525 5.741781 1.106350 6.433302 2.184692 3.527001 6.907980 5.555685 7.115151 8.347138 6.938741 7.607631 9.772401 10.549430 2.465496 2.578557 0.000000 3.866527 4.347226 8.035802 2.836503 3.094005 2.180283 4.069227 4.812867 1.107466 5.385844 2.178709 2.866240 5.556706 4.975309 6.144516 7.023261 6.244572 6.736683 8.364183 9.333869 3.089219 2.469177 1.782228 0.000000 4.033351 2.106432 2.592992 4.381143 3.418464 5.829705 4.056355 2.683586 6.269470 1.103737 5.648619 4.169501 2.171641 5.129107 2.796394 2.684052 5.165899 4.182487 3.378991 3.710011 6.247120 6.511992 7.335929 6.347893 0.000000 2.402858 2.100751 3.539734 4.081697 2.762042 5.291339 4.365342 3.356736 5.343320 1.101744 4.384821 2.881676 2.174427 5.697497 4.095966 2.871108 6.138924 5.465314 4.609445 4.459538 5.683782 6.164299 6.351232 5.490549 1.792319 0.000000 2.575702 4.672837 7.976427 3.914543 3.399556 3.530760 5.313827 5.658661 2.208934 5.264993 1.104423 2.146395 5.614077 6.521008 7.054107 6.815693 7.738091 7.962201 8.717052 9.016491 3.898717 4.373632 2.547472 2.521329 6.289430 4.853616 0.000000 2.943053 4.291161 8.066967 3.263822 2.998832 2.838161 4.620927 5.099301 2.186763 5.100200 1.110885 2.147664 5.906739 5.746617 6.484702 7.148226 6.978685 7.287765 8.846038 9.106807 2.732825 3.870287 2.505717 3.095778 5.948767 4.668768 1.778633 0.000000 2.815207 2.861456 3.462618 4.483043 3.289328 5.564994 4.818340 3.947574 5.299643 2.176896 4.666101 3.294672 1.105834 6.092466 4.661304 2.169197 6.555545 5.941872 4.078388 4.608717 6.342423 6.190117 6.339611 4.944298 3.075916 2.435678 4.851297 5.430089 0.000000 4.190239 2.678445 2.808149 4.461298 3.615674 5.767364 4.251957 3.168951 5.928180 2.182892 5.641428 4.272577 1.106694 5.273907 3.426276 2.193232 5.409807 4.611945 2.845086 4.239572 6.576071 6.189095 7.023672 5.543726 2.604827 3.079836 6.075940 6.370881 1.780992 0.000000 6.665870 4.501473 8.222859 2.973938 4.270425 3.235857 2.193619 3.478514 4.713173 5.917750 5.638413 5.512356 6.645772 1.095860 3.985810 8.053534 2.176923 3.462730 8.103604 9.604123 3.442181 2.769771 5.276267 4.928043 6.141907 6.545614 6.653531 5.836644 6.885265 6.191208 0.000000 5.004470 4.689182 2.164232 6.681308 5.540088 7.905734 6.669757 5.490121 7.749281 3.510428 7.093733 5.672816 2.184764 7.772279 5.626194 1.120394 7.853033 6.883792 2.701685 2.874523 8.662768 8.466070 8.795521 7.349725 3.749715 3.834156 7.225731 7.789410 2.459255 2.554033 8.703916 0.000000 4.152877 4.180063 2.105052 6.318236 5.018178 7.550968 6.428462 5.205854 7.408321 2.757408 6.480353 4.998998 2.168918 7.654722 5.480971 1.107481 7.827429 6.861360 3.395794 2.545489 8.123694 8.297446 8.431776 7.253507 2.945794 2.638785 6.649571 6.966437 2.502408 3.095603 8.594787 1.787384 0.000000 5.748929 2.886191 3.644502 4.513814 4.213209 5.998945 3.500453 2.198439 6.861020 2.941188 6.730558 5.454677 3.545288 3.984935 1.095001 4.200558 3.471239 2.181037 3.490665 4.867540 6.444010 6.349321 7.911780 6.866846 2.286468 3.909888 7.551011 7.068601 4.511904 3.173143 5.080738 5.020851 4.866563 0.000000 8.077770 5.283011 7.908846 4.773631 5.697989 5.532848 3.432847 3.907052 6.955564 6.380627 7.658575 7.132489 7.037286 2.170007 3.455688 8.175549 1.095516 2.185204 7.479641 9.206573 5.760923 5.192036 7.661716 7.051294 6.200345 7.226984 8.677217 7.880125 7.609793 6.399491 2.508826 8.835589 8.872083 4.358337 0.000000 7.716803 4.688048 5.982088 5.328024 5.670180 6.563527 3.923333 3.412249 7.778697 5.261069 8.073961 7.103869 5.824330 3.448289 2.165215 6.600032 2.185299 1.095969 5.442111 7.141757 6.906230 6.552697 8.699904 7.802249 4.733690 6.212654 9.024636 8.354652 6.673337 5.196700 4.353120 7.290406 7.345753 2.504478 2.497494 0.000000 6.145012 4.160403 2.132380 6.073760 5.405862 7.496369 5.422417 4.144354 7.909651 3.484403 7.669811 6.257307 2.789821 6.093990 3.579050 2.724791 5.707720 4.528373 1.103512 3.402661 8.217602 7.821136 9.011396 7.572519 3.142171 4.428129 8.184585 8.292434 3.743887 2.173331 7.124091 3.003462 3.763274 2.823881 6.530092 4.645438 0.000000 7.021414 5.621218 2.174856 7.632101 6.795624 9.012910 7.129054 5.841359 9.228010 4.645513 8.844354 7.396057 3.629752 7.869322 5.350847 2.806925 7.499986 6.303527 1.120454 2.785947 9.767757 9.383348 10.322415 8.814002 4.350215 5.358824 9.193724 9.510122 4.393121 3.302193 8.885671 2.567350 3.733874 4.517788 8.298298 6.328247 1.797545 0.000000 7.338257 5.417475 2.120617 7.493578 6.769744 8.971215 6.758282 5.382517 9.445097 4.513041 9.066914 7.586377 4.072032 7.351496 4.563385 3.420423 6.762739 5.409419 1.104909 2.659420 9.580173 9.359445 10.550690 9.204987 3.824725 5.281293 9.590708 9.572837 5.087757 3.784825 8.427186 3.738020 4.212458 3.550284 7.498023 5.241999 1.784720 1.800253 0.000000 6.142436 5.631212 2.122977 7.924229 6.727272 9.282107 7.745572 6.358988 9.367170 4.184185 8.430449 6.919187 4.000681 8.800376 6.189781 2.687151 8.665882 7.461424 3.397654 1.104447 9.729818 10.024885 10.404644 9.316277 3.725861 4.137713 8.710147 8.752611 4.671003 4.661343 9.834150 3.249716 2.298466 5.284273 9.622789 7.662246 4.234088 3.804852 3.655577 0.000000 7.338429 6.123181 2.122618 8.415081 7.409931 9.871588 7.935692 6.490026 10.173961 4.837410 9.442401 7.905958 4.615457 8.765686 5.935597 3.413289 8.352638 7.009227 2.670930 1.105169 10.348848 10.482904 11.254985 10.074726 4.106354 5.143789 9.851671 9.800302 5.513299 4.903311 9.849309 3.868250 3.572076 4.885202 9.189909 6.960472 3.662034 3.118216 2.408122 1.788005 0.000000 7.046821 6.392198 2.180124 8.650500 7.520426 10.022534 8.382266 6.992705 10.072550 5.013283 9.294263 7.782097 4.306083 9.350592 6.687628 2.810740 9.113366 7.865313 2.784464 1.120022 10.623192 10.637506 11.139539 9.832588 4.642074 5.231427 9.519929 9.789370 4.947411 4.665945 10.394852 2.780356 2.921085 5.741977 10.015359 7.958478 3.812608 2.662101 3.093689 1.800120 1.798010 0.000000 0.4489997 0.2362623 0.1617890 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12026 LenP2D= 38266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.209473412979 -844.344946403802 -0.135472990823 -844.501538026816 -0.156591623014 -843.797002100222 0.704535926594 -844.512393925493 -0.715391825270 -844.587185806797 -0.074791881305 -844.589052770551 -0.001866963754 -844.589241627821 -0.000188857270 -844.589265594165 -0.000023966344 -844.589269451203 -0.000003857038 -844.589174748987 0.000094702216 -844.589175261480 -0.000000512493 -844.589175037365 0.000000224115 -844.589175361492 -0.000000324127 -844.589175376597 -0.000000015105 -844.589175377507 -0.000000000909 -844.589175377661 -0.000000000155 -844.589175377640 0.000000000021 -844.589175378 18 8.416771796215e+02 -5.087350816521e+03 1.839897709618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08793814e-01 -5.37428428e-01 4.10978824e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 6 6 6 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 1 1 1 0.052571066 0.038191674 -0.005992435 0.031989686 -0.001678050 -0.007421015 0.005406156 -0.004592569 -0.007377202 -0.028072659 -0.003158338 0.004490540 -0.008422972 0.004799069 0.004781246 -0.000363417 0.001168918 0.002622561 -0.028530521 -0.006651963 0.003418275 0.023378869 0.003228248 -0.002380485 -0.002161228 -0.000868248 -0.001129440 0.007766901 -0.007489153 -0.007946231 -0.002271881 -0.004247350 0.008570598 -0.043675308 -0.017768056 0.001397176 -0.003724985 0.012975209 0.002653527 -0.008085193 -0.004188023 0.001575944 0.007114690 -0.005616685 -0.000828616 -0.014164238 -0.000096828 -0.002624345 -0.024878223 -0.000732715 0.003598027 0.022199414 -0.001606492 -0.003208642 0.003227713 -0.010753590 -0.009964817 -0.000057081 -0.000178364 -0.011165505 -0.007032392 -0.000179902 -0.006475295 -0.005411031 -0.004535851 0.002733756 -0.006137856 0.003574289 0.000122642 0.001705501 -0.000205605 0.005909321 0.007548527 -0.004530640 0.000092369 0.000897312 0.007381793 0.002490659 0.002731540 0.006559099 -0.001225412 -0.002578046 0.001789663 -0.007839047 -0.003571252 0.005721079 0.001141359 0.001018241 -0.006820767 0.000969463 -0.006657363 0.000092900 0.000724051 0.006856292 0.002541477 0.013701581 0.001190204 0.004300882 -0.004421203 0.007373546 0.001030844 -0.001140369 -0.002962746 -0.005121483 0.000601634 0.003552270 -0.004860730 -0.000336749 -0.007806781 0.000266021 0.002015075 0.004282216 0.000305705 0.014306278 0.005303357 -0.001635149 -0.003718807 -0.001773075 0.005868060 -0.001667733 0.002639343 -0.005245565 -0.002316341 0.009585404 0.002967185 0.011263607 0.052571066 0.010567514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.608480088321 -844.608504837028 -0.000024748707 -844.608504523066 0.000000313961 -844.608504907727 -0.000000384661 -844.608504941138 -0.000000033411 -844.608504947364 -0.000000006226 -844.608504947790 -0.000000000425 -844.608504947809 -0.000000000019 -844.608504947830 -0.000000000021 -844.608504948 9 8.402759751972e+02 -5.033426795389e+03 1.813853105492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740270 -14.044901 -13.989872 -9.979953 -9.939455 -9.933514 -9.922751 -9.917573 -9.911558 -9.910142 -9.909693 -9.907497 -9.906890 -9.906750 -9.906543 -9.906454 -9.903765 -9.901270 -9.900485 -9.890089 -0.934004 -0.901050 -0.834126 -0.771352 -0.758173 -0.719138 -0.693438 -0.673960 -0.660035 -0.650815 -0.635557 -0.616767 -0.578860 -0.563537 -0.553498 -0.527891 -0.510110 -0.507677 -0.479828 -0.454281 -0.439808 -0.430508 -0.428036 -0.414765 -0.405247 -0.400132 -0.392662 -0.388268 -0.384620 -0.379306 -0.374463 -0.371435 -0.365440 -0.353784 -0.351564 -0.343334 -0.330516 -0.325936 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1.761747 1.764559 2.172110 1.724688 2.092843 2.313025 1.940215 2.176738 2.195319 2.223188 1.806548 1.810883 1.908354 1.944572 1.738766 2.312603 1.798388 2.062192 3.027354 2.011384 2.290713 1.858259 1.877141 2.148280 2.490613 2.191192 2.323108 2.259819 3.025442 1.938743 2.150360 2.582390 2.537645 2.454360 2.374983 2.410431 2.528896 2.443624 2.497785 2.552223 2.562155 2.928098 2.875950 2.895367 2.925980 3.002564 2.978700 2.770111 3.016957 2.879547 2.921029 2.883038 2.883180 2.814798 2.860226 2.717196 2.758127 2.839467 2.677390 2.708855 2.668938 2.670840 2.603299 2.638727 2.656924 2.812854 2.782524 2.641208 2.779031 2.759177 2.870071 2.717450 2.950560 2.812045 2.925078 2.805058 2.916098 2.779444 2.781548 3.301404 2.995262 3.795401 4.072755 5.089553 57.412710 57.414381 57.398367 57.401780 57.411627 57.409030 57.402666 57.397848 57.402819 57.408065 57.388058 57.391176 57.380773 57.394052 57.395792 57.388732 57.389301 80.072665 80.071321 105.841986 8.402759751972D+02 PT3997.900S Wed May 3 10:25:32 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 37 38 39 40 41 42 O N N C C C 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 H H H -0.224423 -0.172819 -0.060706 0.210147 0.020446 -0.526837 0.144518 0.216809 -0.421345 -0.414590 -0.504500 0.106136 -0.462468 -0.427142 -0.354376 -0.400027 -0.253034 -0.240837 -0.658479 -0.624916 0.227725 0.226338 0.213860 0.219471 0.242949 0.263219 0.239394 0.240882 0.244240 0.236364 0.239180 0.200152 0.237656 0.244037 0.229307 0.229895 0.238463 0.201305 0.225575 0.231591 0.225585 0.191255 0.00000 -9.93351 -9.92275 -9.91757 -9.91156 -9.91014 -9.90969 -9.90750 -9.90689 -9.90675 -9.90654 -9.90645 -9.90377 -9.90127 -9.90048 -9.89009 -0.93400 -0.90105 -0.83413 -0.77135 -0.75817 -0.71914 -0.69344 -0.67396 -0.66003 -0.65081 -0.63556 -0.61677 -0.57886 -0.56354 -0.55350 -0.52789 -0.51011 -0.50768 -0.47983 -0.45428 -0.43981 -0.43051 -0.42804 -0.41477 -0.40525 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13253 0.85916 0.97184 0.87874 1.15517 1.23291 0.97861 0.31086 0.36817 0.36972 1.15916 0.83098 0.81964 0.74635 0.98047 0.96817 1.13695 0.09303 0.07328 0.40106 1.15940 0.83095 0.83224 0.73160 1.00149 0.92677 1.07774 0.19251 0.09479 0.25698 1.17432 0.81376 0.74635 0.43832 0.90272 0.90613 0.79177 -0.06329 -0.14062 0.22024 1.17429 0.81385 0.74888 0.40756 0.83921 0.91164 0.85410 -0.01982 -0.01831 0.23504 1.17424 0.81421 0.72074 0.65269 0.88305 0.88198 0.91798 0.15850 0.12054 0.19492 1.17428 0.81378 0.74612 0.47742 0.89321 0.92733 0.81596 -0.12725 -0.08759 0.22218 1.17433 0.81382 0.76045 0.33521 0.92703 0.85047 0.81573 -0.05274 -0.02843 0.19960 1.17430 0.81426 0.72311 0.63327 0.90460 0.85022 0.89796 0.18026 0.06473 0.16884 1.17429 0.81421 0.73303 0.66070 0.76238 0.96774 0.91558 0.04326 0.19272 0.13278 1.17427 0.81415 0.72460 0.65368 0.86194 0.91097 0.90489 0.08895 0.17805 0.18566 1.17460 0.81379 0.78835 0.31983 0.88873 0.89806 0.68444 0.04069 0.10583 0.17743 1.17429 0.81417 0.72627 0.62509 0.86083 0.93117 0.87126 0.07328 0.23527 0.12396 1.17437 0.81402 0.75009 0.56122 0.93679 0.91299 0.76371 0.19048 0.06188 0.24773 1.17432 0.81408 0.74702 0.53767 0.93686 0.90586 0.79163 0.16631 0.01511 0.25798 1.17436 0.81420 0.73122 0.62977 0.86790 0.83352 0.91751 0.08303 0.09437 0.20233 1.17439 0.81416 0.75179 0.52857 0.90234 0.93103 0.77527 -0.00168 0.12233 0.25299 1.17442 0.81413 0.75422 0.54495 0.91040 0.92866 0.75844 0.01288 0.08634 0.24640 1.17429 0.81434 0.73310 0.69281 0.94340 0.85494 0.87631 0.22429 0.14186 0.17147 1.17431 0.81433 0.73497 0.67942 0.82234 0.93755 0.91065 0.11828 0.22610 0.19031 0.50961 0.26689 0.51253 0.26222 0.51401 0.27687 0.51258 0.26930 0.51095 0.24547 0.50972 0.23623 0.50916 0.24983 0.50679 0.26257 0.51092 0.24096 0.51462 0.26962 0.51596 0.24819 0.51148 0.29266 0.51516 0.27254 0.51430 0.23394 0.51601 0.26092 0.51593 0.26119 0.51555 0.24936 0.50827 0.29937 0.51319 0.26592 0.51371 0.25924 0.51322 0.26699 0.50885 0.30187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C C 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 H H H -0.257705 -0.209092 -0.104481 0.210302 0.053569 -0.518837 0.144562 0.204519 -0.411567 -0.396684 -0.497157 0.108248 -0.435594 -0.413277 -0.346825 -0.348206 -0.251188 -0.230843 -0.626800 -0.608263 0.223495 0.225249 0.209112 0.218123 0.243576 0.254046 0.241004 0.230641 0.248115 0.215759 0.235857 0.195855 0.212303 0.251764 0.223072 0.222878 0.235089 0.192359 0.220892 0.227049 0.219797 0.189284 0.00000 -6.37494929e-02 -6.26613441e-01 3.52372558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1620 -1.5927 0.8956 1.8344 -97.7609 -123.6863 -122.3974 -4.7028 -0.3034 0.7719 16.8540 -9.0714 -7.7825 -4.7028 -0.3034 0.7719 -34.0515 -77.4719 -3.6865 -24.6357 7.4755 1.4075 -8.1974 10.1163 3.1810 1.9899 -5431.5532 -2936.9201 -354.8849 86.0687 -46.0593 88.4834 -4.9629 -20.5144 -42.5683 -1352.9280 -1027.4998 -580.9628 -27.4179 -25.3660 26.1350 0 -844.6085049 6.205E-9 2.07E-5 12.530524,-6.7444001,-5.7861239,-3.496391,-0.2255489,0.5739111 C01 [X(C17H22N2O1)] -0.0637495 -0.6266134 0.3523726 @ 0.000047908 0.000050813 -0.000014746 -0.000012722 -0.000069166 0.000009762 -0.000015731 -0.000014509 0.000003855 -0.000003739 -0.000042068 0.000012907 0.000013085 0.000062841 -0.000045750 0.000003725 -0.000000858 0.000014305 0.000002094 0.000016953 0.000001909 -0.000000784 0.000067640 0.000000524 -0.000005187 0.000012169 0.000002105 0.000000869 0.000018893 -0.000038375 0.000039562 -0.000001294 -0.000009581 -0.000086725 -0.000088269 0.000053029 0.000017742 -0.000011551 0.000043486 0.000000207 -0.000019901 -0.000011440 -0.000000640 -0.000021610 -0.000004694 -0.000001177 0.000023731 0.000010741 -0.000024295 0.000008791 -0.000000182 0.000020094 0.000016892 -0.000006410 -0.000001471 0.000003948 0.000007850 0.000025342 0.000002010 -0.000005273 0.000003563 0.000011820 -0.000004476 -0.000002480 0.000002513 -0.000010577 0.000003854 -0.000006758 0.000002216 -0.000003342 -0.000002773 -0.000000536 0.000005407 0.000008130 0.000009218 -0.000000400 -0.000008389 0.000011468 -0.000000915 -0.000003589 -0.000004479 -0.000010989 0.000003808 -0.000001814 -0.000002157 -0.000009758 -0.000012153 -0.000001004 0.000005283 -0.000003051 0.000001000 0.000003811 -0.000002327 0.000005569 -0.000010164 -0.000010054 0.000001299 -0.000004333 0.000010095 -0.000003105 -0.000000326 -0.000002231 0.000004170 0.000001494 -0.000005358 -0.000004617 0.000001301 -0.000003108 -0.000000320 -0.000010322 -0.000003976 -0.000007617 0.000000849 -0.000001882 0.000000999 0.000003728 0.000000636 0.000001562 -0.000004961 0.000004715 -0.000002088 0.000007525 0.000008548 -0.000006545 -0.000004346 -0.000004896 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,9,13,14,6,15,11,16,10,7,4,8,12,5,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNC3C3CC3C3CCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s10;s7;s8;s3s13;s14;s15s17;s3;s3;s6;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s16;s16;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000029169 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,9,13,14,6,15,11,16,10,7,4,8,12,5,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNC3C3CC3C3CCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s10;s7;s8;s3s13;s14;s15s17;s3;s3;s6;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s16;s16;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21177.inp" -scrdir="/scratch/" chk=000029169-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 000029169 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 16 14 14 12 12 12 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000050 0.113160 0.026703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.779390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.6892505219 244 568 244 73 73 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,9,13,14,6,15,11,16,10,7,4,8,12,5,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNC3C3CC3C3CCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s10;s7;s8;s3s13;s14;s15s17;s3;s3;s6;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s16;s16;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028977 0.000000 5.560458 4.318861 0.000000 3.713168 2.310423 6.580370 0.000000 2.424215 1.413952 5.549051 1.414364 0.000000 4.317339 3.750162 8.003084 1.507553 2.563955 0.000000 4.708460 2.307865 6.221467 1.436189 2.291528 2.671848 0.000000 4.364217 1.394791 4.820048 2.317088 2.271593 3.801327 1.447537 0.000000 3.718636 4.244146 8.221299 2.505683 2.862114 1.550254 3.882161 4.716357 0.000000 3.015433 1.475972 3.040875 3.743497 2.587942 5.114689 3.735863 2.544905 5.360119 0.000000 2.453748 3.880601 7.579197 2.893584 2.521045 2.561767 4.306547 4.744720 1.548438 4.690371 0.000000 1.275447 2.569906 6.050633 2.538444 1.462597 3.042775 3.703391 3.692015 2.583251 3.177741 1.537276 0.000000 3.431448 2.517084 2.527323 4.524278 3.401939 5.806945 4.545642 3.420938 5.823305 1.545254 5.252977 3.781866 0.000000 6.123965 3.643242 7.175309 2.629308 3.701187 3.397683 1.423367 2.478335 4.807832 4.990812 5.498309 5.078192 5.737293 0.000000 5.569128 2.545796 4.536413 3.669763 3.662780 5.104124 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5.343319 1.101745 4.384821 2.881675 2.174428 5.697497 4.095967 2.871109 6.138924 5.465314 4.609445 4.459539 5.683782 6.164298 6.351232 5.490548 1.792320 0.000000 2.575702 4.672836 7.976427 3.914543 3.399557 3.530759 5.313828 5.658661 2.208934 5.264993 1.104424 2.146395 5.614077 6.521008 7.054108 6.815694 7.738091 7.962201 8.717052 9.016491 3.898717 4.373631 2.547472 2.521329 6.289431 4.853616 0.000000 2.943052 4.291160 8.066968 3.263822 2.998832 2.838160 4.620927 5.099300 2.186763 5.100200 1.110884 2.147664 5.906739 5.746617 6.484701 7.148226 6.978685 7.287765 8.846037 9.106807 2.732826 3.870286 2.505717 3.095777 5.948767 4.668768 1.778634 0.000000 2.815207 2.861456 3.462619 4.483043 3.289328 5.564993 4.818340 3.947574 5.299643 2.176896 4.666101 3.294672 1.105834 6.092465 4.661304 2.169198 6.555545 5.941872 4.078387 4.608717 6.342423 6.190117 6.339611 4.944298 3.075917 2.435678 4.851297 5.430089 0.000000 4.190238 2.678445 2.808149 4.461298 3.615674 5.767363 4.251957 3.168951 5.928181 2.182892 5.641428 4.272577 1.106694 5.273907 3.426277 2.193232 5.409807 4.611945 2.845085 4.239572 6.576070 6.189095 7.023672 5.543725 2.604827 3.079836 6.075940 6.370880 1.780992 0.000000 6.665870 4.501472 8.222858 2.973938 4.270425 3.235857 2.193619 3.478513 4.713173 5.917750 5.638413 5.512355 6.645771 1.095860 3.985809 8.053534 2.176922 3.462730 8.103603 9.604123 3.442181 2.769772 5.276268 4.928042 6.141907 6.545614 6.653531 5.836644 6.885265 6.191207 0.000000 5.004470 4.689182 2.164233 6.681308 5.540088 7.905734 6.669756 5.490121 7.749281 3.510428 7.093734 5.672815 2.184764 7.772278 5.626194 1.120394 7.853033 6.883791 2.701685 2.874523 8.662768 8.466069 8.795521 7.349724 3.749715 3.834156 7.225731 7.789410 2.459255 2.554032 8.703915 0.000000 4.152877 4.180063 2.105052 6.318236 5.018178 7.550968 6.428463 5.205855 7.408321 2.757409 6.480353 4.998998 2.168918 7.654722 5.480972 1.107481 7.827429 6.861360 3.395794 2.545488 8.123695 8.297446 8.431777 7.253507 2.945794 2.638785 6.649571 6.966437 2.502409 3.095603 8.594787 1.787385 0.000000 5.748929 2.886191 3.644502 4.513814 4.213209 5.998945 3.500453 2.198439 6.861021 2.941188 6.730558 5.454677 3.545287 3.984935 1.095001 4.200558 3.471239 2.181036 3.490665 4.867541 6.444010 6.349321 7.911780 6.866845 2.286468 3.909889 7.551011 7.068601 4.511904 3.173143 5.080737 5.020851 4.866563 0.000000 8.077769 5.283011 7.908847 4.773631 5.697990 5.532848 3.432847 3.907052 6.955565 6.380627 7.658574 7.132489 7.037286 2.170007 3.455688 8.175550 1.095517 2.185205 7.479641 9.206574 5.760922 5.192036 7.661717 7.051293 6.200345 7.226984 8.677217 7.880125 7.609793 6.399492 2.508826 8.835588 8.872083 4.358337 0.000000 7.716803 4.688048 5.982088 5.328024 5.670180 6.563528 3.923333 3.412249 7.778698 5.261069 8.073961 7.103869 5.824329 3.448289 2.165215 6.600032 2.185299 1.095970 5.442111 7.141758 6.906230 6.552698 8.699905 7.802249 4.733690 6.212654 9.024637 8.354652 6.673337 5.196700 4.353120 7.290406 7.345753 2.504478 2.497495 0.000000 6.145012 4.160404 2.132380 6.073760 5.405862 7.496369 5.422417 4.144355 7.909651 3.484403 7.669811 6.257307 2.789820 6.093990 3.579051 2.724790 5.707720 4.528373 1.103511 3.402661 8.217602 7.821136 9.011396 7.572518 3.142171 4.428130 8.184586 8.292434 3.743887 2.173331 7.124091 3.003461 3.763274 2.823881 6.530093 4.645438 0.000000 7.021414 5.621219 2.174856 7.632101 6.795624 9.012909 7.129054 5.841360 9.228010 4.645513 8.844354 7.396057 3.629752 7.869322 5.350848 2.806924 7.499985 6.303527 1.120454 2.785947 9.767757 9.383348 10.322415 8.814001 4.350215 5.358824 9.193724 9.510122 4.393121 3.302193 8.885671 2.567349 3.733874 4.517788 8.298299 6.328247 1.797545 0.000000 7.338256 5.417476 2.120617 7.493578 6.769743 8.971214 6.758281 5.382517 9.445097 4.513041 9.066914 7.586377 4.072031 7.351496 4.563386 3.420422 6.762738 5.409419 1.104909 2.659420 9.580172 9.359444 10.550690 9.204986 3.824725 5.281294 9.590708 9.572836 5.087757 3.784824 8.427185 3.738019 4.212458 3.550284 7.498023 5.241999 1.784719 1.800253 0.000000 6.142436 5.631213 2.122977 7.924230 6.727272 9.282107 7.745572 6.358988 9.367170 4.184186 8.430449 6.919188 4.000681 8.800376 6.189781 2.687151 8.665882 7.461424 3.397655 1.104447 9.729818 10.024885 10.404645 9.316277 3.725861 4.137714 8.710148 8.752612 4.671004 4.661343 9.834150 3.249717 2.298466 5.284273 9.622789 7.662246 4.234088 3.804852 3.655577 0.000000 7.338429 6.123181 2.122618 8.415081 7.409931 9.871588 7.935692 6.490026 10.173961 4.837410 9.442401 7.905958 4.615457 8.765686 5.935597 3.413288 8.352638 7.009227 2.670931 1.105169 10.348848 10.482904 11.254986 10.074726 4.106354 5.143790 9.851672 9.800302 5.513299 4.903311 9.849309 3.868250 3.572076 4.885202 9.189909 6.960472 3.662033 3.118216 2.408122 1.788006 0.000000 7.046821 6.392199 2.180125 8.650500 7.520426 10.022534 8.382267 6.992706 10.072550 5.013283 9.294264 7.782097 4.306084 9.350592 6.687629 2.810740 9.113366 7.865313 2.784465 1.120022 10.623192 10.637506 11.139539 9.832588 4.642075 5.231427 9.519929 9.789370 4.947411 4.665945 10.394852 2.780356 2.921085 5.741977 10.015360 7.958479 3.812608 2.662101 3.093690 1.800120 1.798011 0.000000 C17H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,9,13,14,6,15,11,16,10,7,4,8,12,5,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNC3C3CC3C3CCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s10;s7;s8;s3s13;s14;s15s17;s3;s3;s6;s6;s9;s9;s10;s10;s11;s11;s13;s13;s14;s16;s16;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4489997 0.2362623 0.1617890 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= 13530 NPrTT= 68382 LenC2= 12026 LenP2D= 38266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.248399998756 -844.371859111159 -0.123459112403 -844.483884390336 -0.112025279177 -843.633700594355 0.850183795982 -844.520039195094 -0.886338600739 -844.599743027247 -0.079703832153 -844.607570290119 -0.007827262872 -844.608305613893 -0.000735323774 -844.608401464087 -0.000095850194 -844.608405069573 -0.000003605487 -844.608459816171 -0.000054746598 -844.608460064574 -0.000000248403 -844.608460087778 -0.000000023204 -844.608460235806 -0.000000148028 -844.608460263439 -0.000000027633 -844.608460265304 -0.000000001865 -844.608460265353 -0.000000000049 -844.608460265361 -0.000000000008 -844.608460265401 -0.000000000040 -844.608460265 19 8.402761741870e+02 -5.033427377005e+03 1.813853492031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086234. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 8.20D+02 2.09D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.89D+02 3.04D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.62D-01 6.80D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.09D-04 1.01D-03. 68 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.55D-08 1.49D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.91D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.83D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-15 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.793 -3.364 267.792 10.342 4.406 119.498 406.984 30.879 581.368 29.352 22.033 201.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3929.600S Wed May 3 10:42:08 2017 -18.74026 -14.04490 -13.98987 -9.97995 -9.93944 -9.93351 -9.92275 -9.91757 -9.91155 -9.91014 -9.90970 -9.90750 -9.90689 -9.90674 -9.90654 -9.90645 -9.90377 -9.90127 -9.90048 -9.89009 -0.93400 -0.90105 -0.83413 -0.77135 -0.75817 -0.71913 -0.69343 -0.67396 -0.66003 -0.65081 -0.63556 -0.61676 -0.57886 -0.56354 -0.55350 -0.52789 -0.51011 -0.50768 -0.47983 -0.45428 -0.43980 -0.43051 -0.42803 -0.41476 -0.40524 -0.40013 -0.39266 -0.38826 -0.38462 -0.37930 -0.37446 -0.37143 -0.36544 -0.35378 -0.35156 -0.34333 -0.33051 -0.32593 -0.32390 -0.32132 -0.31674 -0.31185 -0.29768 -0.29632 -0.29518 -0.29051 -0.28616 -0.27854 -0.24447 -0.20358 -0.19201 -0.18089 -0.16126 -0.08592 -0.02533 -0.01002 0.04670 0.06781 0.08250 0.08972 0.09160 0.09668 0.10165 0.10883 0.11206 0.11548 0.11730 0.12227 0.12791 0.13166 0.13554 0.14663 0.15034 0.15204 0.15329 0.16297 0.16711 0.17044 0.17488 0.17631 0.18149 0.18711 0.18820 0.19264 0.19520 0.20643 0.20914 0.21790 0.22087 0.22175 0.23435 0.23934 0.24316 0.25124 0.25325 0.25630 0.26553 0.26710 0.27051 0.27552 0.28111 0.29253 0.29541 0.30782 0.31009 0.31370 0.32687 0.33224 0.33561 0.34555 0.34920 0.35062 0.35528 0.35774 0.36586 0.36918 0.37454 0.37863 0.38202 0.38387 0.39071 0.39924 0.40222 0.40710 0.41222 0.41896 0.43180 0.43631 0.43963 0.44769 0.46504 0.47530 0.48218 0.48388 0.49988 0.50256 0.50506 0.52408 0.53363 0.54749 0.56889 0.57859 0.59830 0.60498 0.61057 0.61400 0.61734 0.63770 0.64860 0.65832 0.66602 0.71883 0.72646 0.74512 0.76444 0.79254 0.79965 0.82297 0.83038 0.84682 0.85938 0.88352 0.92031 0.92527 0.93240 0.93785 0.94668 0.95321 0.96323 0.97534 0.98110 1.00701 1.01613 1.02159 1.03709 1.05681 1.07404 1.08667 1.10133 1.10885 1.11609 1.12161 1.12794 1.14650 1.14901 1.15351 1.15849 1.18853 1.18945 1.20391 1.21672 1.25716 1.26211 1.27809 1.29020 1.31252 1.35326 1.36204 1.40718 1.42848 1.46956 1.50934 1.59667 1.74725 22.30399 22.47983 22.50524 22.54697 22.56966 22.57447 22.58369 22.59606 22.61795 22.63406 22.65706 22.66856 22.67447 22.69051 22.70350 22.76877 22.82624 31.52262 31.56706 41.57806 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C C 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 H H H -0.257711 -0.209222 -0.104532 0.210106 0.053709 -0.518810 0.144646 0.204632 -0.411695 -0.396559 -0.497127 0.108221 -0.435635 -0.413334 -0.346791 -0.348113 -0.251178 -0.230850 -0.626720 -0.608208 0.223512 0.225260 0.209129 0.218152 0.243561 0.254015 0.241010 0.230643 0.248127 0.215748 0.235846 0.195824 0.212262 0.251734 0.223072 0.222884 0.235078 0.192338 0.220865 0.227032 0.219790 0.189289 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 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.257711 -0.209222 -0.104532 0.210106 0.053709 -0.070037 0.144646 0.204632 0.015586 0.101017 -0.025475 0.108221 0.028239 -0.177488 -0.095057 0.059973 -0.028106 -0.007965 0.021561 0.027904 0.00000 7.09054859e-03 6.21034032e-01 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