Gaussian 09 GINC-KIMIK2030 CBGUSER 000070568 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:13,14,19,17,18,15,16,5,6,7,8,9,11,10,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.2,15.3,17.1/rA:42NNN1CCCCCCCC2C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s2;s3s4;s9;s10;s10;s12;s12;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22031.inp" -scrdir="/scratch/" chk=000070568.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 000070568 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 14 14 14 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 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 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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 7 8 9 4 10 28 11 5 6 11 7 20 21 8 22 23 24 25 26 27 12 29 30 13 14 31 15 16 32 33 34 35 36 37 17 38 18 39 19 40 19 41 42 1.4688 1.4688 1.4626 1.4657 1.4532 1.0202 1.1602 1.5393 1.5393 1.4789 1.5346 1.0997 1.0985 1.5345 1.0967 1.0995 1.0975 1.093 1.0971 1.0978 1.5057 1.0992 1.0985 1.5262 1.5254 1.0947 1.3879 1.388 1.103 1.0961 1.0944 1.096 1.0955 1.0961 1.3948 1.0864 1.3949 1.0864 1.3947 1.086 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 4 4 10 2 2 2 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 1 1 1 6 6 26 1 1 1 12 12 29 2 2 2 13 13 14 9 9 15 10 10 10 32 32 33 10 10 10 35 35 36 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 10 28 28 5 6 11 6 11 11 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 12 29 30 29 30 30 13 14 31 14 31 31 15 16 16 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 111.2954 110.4992 110.4947 110.6112 110.1371 110.4706 108.854 108.8465 108.8635 109.3392 110.446 110.4544 112.4059 109.6793 110.857 108.214 109.0364 106.4378 112.4122 112.6614 110.1417 105.9247 108.2644 107.1635 111.155 111.4718 111.7723 110.1675 103.9921 107.9916 111.1493 109.5909 110.9875 107.857 110.1431 106.972 111.8766 111.3752 109.8859 109.5634 108.3325 105.5721 110.2807 109.4482 112.2105 111.0457 109.5736 104.1479 119.4902 119.5041 121.0057 106.5948 114.6286 113.7923 101.0004 99.6368 118.193 110.9916 110.9662 111.5363 107.4296 107.932 107.8127 119.5001 121.3991 119.0931 119.4867 121.1244 119.3888 120.0018 120.0018 119.996 120.008 120.0038 119.9882 119.9976 120.003 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 3 3 11 11 4 4 13 13 -1 -2 179.9978 estimate D2E/DX2|estimate D2E/DX2 180.0017 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 28 28 28 4 4 4 28 28 28 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 29 29 30 30 2 2 2 14 14 14 31 31 31 2 2 2 13 13 13 31 31 31 9 9 16 16 9 9 15 15 12 12 38 38 12 12 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 24 25 5 24 25 6 26 27 6 26 27 12 29 30 12 29 30 5 6 11 5 6 11 13 14 31 13 14 31 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 15 16 15 16 15 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 42 59.1607 -64.1694 174.8655 -177.6838 58.9861 -61.9789 -59.1642 -178.2866 63.7837 177.6777 58.5553 -59.3743 59.9993 -63.0009 -179.625 -176.3814 60.6184 -56.0057 -179.1127 -60.0139 60.4396 58.4838 177.5826 -61.9639 -59.136 178.4187 63.3209 63.0724 -59.3729 -174.4706 169.4117 48.9797 -68.2697 50.6212 -69.8108 172.9399 -71.1213 168.4467 51.1973 -169.4263 70.9822 -48.6053 -50.6312 -170.2227 70.1897 71.1062 -48.4853 -168.0728 -55.551 68.5228 -175.9694 65.7231 -170.2031 -54.6953 -178.8937 -54.8199 60.6879 55.5638 175.7191 -67.8685 179.0042 -60.8405 55.5719 -66.3302 53.8252 170.2376 -89.9733 89.9955 34.0483 -145.9828 148.7491 -31.2821 -155.9415 -45.1077 95.2569 -34.4402 76.3935 -143.2419 80.0648 -169.1014 -28.7368 -57.6605 -177.0406 62.7339 -179.6479 60.972 -59.2536 62.5004 -56.8797 -177.1052 179.9848 -1.0356 0.0164 178.996 -179.9771 -0.1109 -0.0087 179.8575 -0.0118 179.7677 -179.0151 0.7644 -0.0036 179.9745 -179.8721 0.106 -0.0002 179.9648 -179.7798 0.1853 0.008 -179.9571 -179.9701 0.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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= 12880 NPrTT= 64729 LenC2= 11320 LenP2D= 36303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00262 0.00408 0.00519 0.00557 0.00820 0.00940 0.00991 0.01065 0.01636 0.01863 0.01940 0.02157 0.02158 0.02159 0.02160 0.02181 0.02201 0.02217 0.02225 0.02327 0.03496 0.03945 0.04021 0.04346 0.04831 0.04875 0.04992 0.05045 0.05181 0.05412 0.05589 0.05629 0.05645 0.05741 0.05877 0.05905 0.06179 0.06555 0.06818 0.07314 0.08025 0.08173 0.08486 0.08671 0.09068 0.09202 0.09367 0.09494 0.10097 0.12412 0.13371 0.13724 0.13967 0.15662 0.15776 0.15949 0.15970 0.15991 0.16000 0.16001 0.16003 0.16008 0.16013 0.16040 0.16451 0.16668 0.17361 0.18810 0.19118 0.20683 0.21992 0.22010 0.23227 0.24668 0.26378 0.26622 0.27692 0.27770 0.28633 0.29140 0.30199 0.31000 0.32323 0.33194 0.33705 0.33748 0.33801 0.33833 0.33855 0.33919 0.33969 0.34018 0.34065 0.34082 0.34127 0.34157 0.34179 0.34332 0.34365 0.34486 0.34658 0.35007 0.35232 0.35239 0.35257 0.35272 0.35283 0.35872 0.37047 0.39031 0.40739 0.42436 0.42948 0.44658 0.45601 0.46716 0.47181 0.49948 1.25035 RFO step: Lambda=-2.92628170D-08. 1 2 0.00102331 0.00000062 0.00000034 0.00000007 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 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 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 2.80496 2.80160 2.80232 2.79466 2.81501 1.94589 2.25923 2.95315 2.94159 2.84929 2.90617 2.08722 2.09201 2.91151 2.08874 2.08914 2.11699 2.08648 2.09011 2.11789 2.88412 2.11659 2.09616 2.93388 2.91829 2.09167 2.67651 2.67966 2.09058 2.09109 2.08561 2.08535 2.08718 2.09391 2.67246 2.07410 2.66860 2.07095 2.67143 2.07120 2.67490 2.07164 2.07101 1.94355 1.96224 1.95723 2.13510 1.94710 1.95514 1.88285 1.94448 1.96363 1.88255 1.87925 1.90803 1.96401 1.85546 1.91766 1.91789 1.91551 1.89125 1.95366 1.93304 1.86277 1.90217 1.91619 1.89496 1.93027 1.94100 1.89282 1.92032 1.90696 1.87106 1.94286 1.89313 1.94824 1.89929 1.90779 1.87047 1.97642 1.95303 1.86634 1.90503 1.90123 1.85699 2.01580 1.87166 1.86525 1.93337 1.89148 1.88107 2.10215 2.10535 2.07494 1.92170 1.93356 1.95794 1.88540 1.88361 1.87926 1.93073 1.93202 1.93297 1.90075 1.88899 1.87689 2.10684 2.08619 2.09016 2.10391 2.06589 2.11331 2.09565 2.09224 2.09527 2.09880 2.09175 2.09263 2.08619 2.09811 2.09887 3.12666 3.19871 1.02475 -1.11442 3.11553 -3.04515 1.09886 -0.95437 -1.02980 -3.11895 1.10731 3.03736 0.94822 -1.10871 1.19710 -0.96498 -2.99186 -2.88015 1.24096 -0.78593 -2.92568 -0.86256 1.28724 0.97244 3.03555 -1.09783 -1.15175 2.96697 0.95373 1.23028 -0.93418 -2.94743 3.02946 0.92917 -1.11373 0.92701 -1.17328 3.06701 -1.13028 3.05262 1.00972 -2.98196 1.17454 -0.88506 -0.91866 -3.04534 1.17824 1.12000 -1.00668 -3.06628 -0.99304 1.15815 -3.07531 1.07087 -3.06112 -1.01139 -3.13425 -0.98305 1.06667 0.99206 3.07754 -1.16820 3.13635 -1.06135 0.97609 -1.07336 1.01213 3.04957 -2.50873 0.67475 -0.32062 2.86286 1.70026 -1.39944 -3.13827 -1.05378 1.04689 -1.00644 1.07804 -3.10447 1.05375 3.13823 -1.04428 -0.97292 -3.08151 1.12152 3.09628 0.98769 -1.09246 1.02976 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0.00005 0.00011 0.00005 0.00005 0.00005 0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00005 2.80491 2.80154 2.80235 2.79462 2.81499 1.94593 2.25926 2.95317 2.94162 2.84934 2.90618 2.08723 2.09204 2.91150 2.08875 2.08915 2.11702 2.08648 2.09012 2.11792 2.88412 2.11661 2.09615 2.93396 2.91833 2.09167 2.67657 2.67964 2.09058 2.09112 2.08558 2.08536 2.08719 2.09391 2.67241 2.07411 2.66865 2.07095 2.67148 2.07120 2.67487 2.07164 2.07102 1.94355 1.96245 1.95728 2.13489 1.94706 1.95505 1.88284 1.94444 1.96390 1.88253 1.87919 1.90788 1.96405 1.85545 1.91764 1.91784 1.91551 1.89128 1.95364 1.93301 1.86271 1.90212 1.91632 1.89498 1.93029 1.94100 1.89290 1.92025 1.90695 1.87103 1.94286 1.89316 1.94825 1.89924 1.90779 1.87047 1.97646 1.95304 1.86631 1.90503 1.90120 1.85700 2.01579 1.87171 1.86525 1.93334 1.89149 1.88104 2.10215 2.10537 2.07492 1.92167 1.93348 1.95800 1.88539 1.88370 1.87922 1.93065 1.93203 1.93300 1.90075 1.88902 1.87690 2.10685 2.08611 2.09022 2.10393 2.06595 2.11323 2.09565 2.09228 2.09523 2.09880 2.09172 2.09267 2.08620 2.09807 2.09891 3.12679 3.19852 1.02472 -1.11437 3.11556 -3.04494 1.09915 -0.95410 -1.02988 -3.11899 1.10723 3.03696 0.94785 -1.10911 1.19720 -0.96490 -2.99179 -2.87983 1.24125 -0.78565 -2.92665 -0.86358 1.28619 0.97192 3.03499 -1.09843 -1.15273 2.96599 0.95276 1.22886 -0.93560 -2.94884 3.02930 0.92905 -1.11387 0.92692 -1.17333 3.06693 -1.13016 3.05278 1.00985 -2.98191 1.17469 -0.88490 -0.91866 -3.04525 1.17835 1.11985 -1.00674 -3.06633 -0.99294 1.15822 -3.07531 1.07096 -3.06107 -1.01142 -3.13415 -0.98299 1.06666 0.99215 3.07765 -1.16812 3.13636 -1.06132 0.97609 -1.07326 1.01223 3.04965 -2.50792 0.67549 -0.31978 2.86363 1.70110 -1.39868 -3.13758 -1.05317 1.04744 -1.00571 1.07870 -3.10388 1.05444 3.13885 -1.04373 -0.97222 -3.08076 1.12224 3.09698 0.98844 -1.09175 1.03048 -1.07806 3.12493 -3.09240 0.05222 0.00810 -3.13046 3.09684 -0.05836 -0.00358 3.12440 -0.00601 -3.14102 3.13255 -0.00247 -0.00303 3.14011 -3.13064 0.01250 -0.00070 -3.13788 3.13430 -0.00288 0.00518 -3.14083 -3.13796 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.005215 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.451387e-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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 7 8 9 4 10 28 11 5 6 11 7 20 21 8 22 23 24 25 26 27 12 29 30 13 14 31 15 16 32 33 34 35 36 37 17 38 18 39 19 40 19 41 42 1.4843 1.4825 1.4829 1.4789 1.4896 1.0297 1.1955 1.5627 1.5566 1.5078 1.5379 1.1045 1.107 1.5407 1.1053 1.1055 1.1203 1.1041 1.106 1.1207 1.5262 1.1201 1.1092 1.5525 1.5443 1.1069 1.4163 1.418 1.1063 1.1066 1.1037 1.1035 1.1045 1.1081 1.4142 1.0976 1.4122 1.0959 1.4137 1.096 1.4155 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 4 4 10 2 2 2 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 1 1 1 6 6 26 1 1 1 12 12 29 2 2 2 13 13 14 9 9 15 10 10 10 32 32 33 10 10 10 35 35 36 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 10 28 28 5 6 11 6 11 11 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 12 29 30 29 30 30 13 14 31 14 31 31 15 16 16 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 111.3572 112.4281 112.1411 122.332 111.5605 112.021 107.8793 111.4106 112.508 107.8619 107.6728 109.322 112.5296 106.3101 109.8736 109.887 109.7506 108.3606 111.9363 110.7549 106.7288 108.9861 109.7895 108.5731 110.5962 111.2111 108.4506 110.0262 109.2607 107.2038 111.3179 108.4682 111.6257 108.8212 109.3083 107.1702 113.2405 111.9004 106.9332 109.1504 108.9324 106.3976 115.4969 107.238 106.8707 110.7737 108.3739 107.7776 120.4444 120.6278 118.8853 110.1051 110.7847 112.1814 108.0254 107.923 107.6735 110.6228 110.6966 110.751 108.905 108.2309 107.538 120.713 119.5296 119.7571 120.5453 118.3665 121.0835 120.0719 119.8767 120.0503 120.2526 119.8486 119.8987 119.53 120.213 120.2565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 3 11 4 13 -1 179.1444 -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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 28 28 28 4 4 4 28 28 28 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 29 29 30 30 2 2 2 14 14 14 31 31 31 2 2 2 13 13 13 31 31 31 9 9 16 16 9 9 15 15 12 12 38 38 12 12 39 39 15 15 40 40 16 16 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 24 25 5 24 25 6 26 27 6 26 27 12 29 30 12 29 30 5 6 11 5 6 11 13 14 31 13 14 31 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 15 16 15 16 15 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 58.7139 -63.8517 178.5067 -174.4742 62.9603 -54.6813 -59.0032 -178.7026 63.444 174.0281 54.3288 -63.5246 68.5887 -55.2892 -171.4212 -165.0205 71.1017 -45.0303 -167.629 -49.4211 73.7533 55.7165 173.9243 -62.9012 -65.9903 169.9951 54.6445 70.4899 -53.5247 -168.8753 173.5751 53.2375 -63.812 53.1138 -67.2238 175.7267 -64.7603 174.9021 57.8526 -170.8539 67.2963 -50.7104 -52.6356 -174.4854 67.5079 64.1713 -57.6785 -175.6851 -56.8972 66.3572 -176.202 61.3564 -175.3892 -57.9484 -179.5793 -56.3249 61.1159 56.8406 176.3303 -66.933 179.6996 -60.8108 55.926 -61.4989 57.9908 174.7275 -143.7394 38.6604 -18.3702 164.0296 97.418 -80.1822 -179.8094 -60.3772 59.9826 -57.6648 61.7673 -177.8729 60.3754 179.8075 -59.8326 -55.7443 -176.5576 64.2584 177.4039 56.5906 -62.5934 59.001 -61.8123 179.0037 -177.1732 3.0006 0.4684 -179.3578 177.4289 -3.3541 -0.2082 179.0088 -0.3472 -179.9698 179.4786 -0.1439 -0.1735 179.914 -179.369 0.7185 -0.0399 -179.7871 179.582 -0.1652 0.2982 -179.9547 -179.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15939 0.83081 0.83467 0.74765 0.90769 1.19099 0.92466 0.04763 0.33583 0.04952 1.15938 0.83079 0.83604 0.82309 0.95183 1.16730 0.93336 0.09702 0.38760 0.10055 1.16031 0.82966 0.94178 0.73686 0.87635 1.05580 0.82782 0.19407 0.16090 0.20689 1.17433 0.81388 0.73632 0.48911 0.87431 0.81703 0.89951 -0.10352 -0.03791 -0.03446 1.17425 0.81406 0.72200 0.67255 0.85149 0.94306 0.88627 0.09701 0.20207 0.17021 1.17424 0.81408 0.72339 0.65042 0.89695 0.91359 0.87345 0.13160 0.20611 0.11907 1.17425 0.81415 0.72889 0.63370 0.91948 0.89576 0.85018 0.14497 0.16480 0.07846 1.17427 0.81412 0.72917 0.64163 0.83059 0.94543 0.88085 0.05482 0.21012 0.13151 1.17424 0.81407 0.72972 0.68580 0.83629 0.93921 0.90174 0.03841 0.26396 0.14630 1.17427 0.81414 0.73296 0.51817 0.82839 0.89461 0.89929 0.02211 0.07792 0.13198 1.17461 0.81345 0.78443 0.35279 0.80533 0.94197 0.78722 0.20058 0.15702 0.25445 1.17434 0.81387 0.75771 0.36033 0.86901 0.90775 0.83802 -0.02936 -0.19100 0.01975 1.17419 0.81423 0.72326 0.69151 0.91781 0.88981 0.92714 0.26358 0.09793 0.25706 1.17422 0.81424 0.72625 0.68789 0.89929 0.91599 0.91025 0.19046 0.21579 0.21047 1.17434 0.81397 0.75319 0.52441 0.88066 0.91634 0.84365 0.14259 0.20470 0.15025 1.17435 0.81400 0.75422 0.52959 0.87460 0.91107 0.85039 0.11602 0.17305 0.21897 1.17438 0.81409 0.75479 0.50974 0.86964 0.91083 0.84612 0.07161 0.10120 0.20267 1.17438 0.81410 0.75571 0.50931 0.87631 0.91385 0.83516 0.12044 0.13367 0.10639 1.17438 0.81413 0.75539 0.51814 0.88402 0.89657 0.84532 0.17646 0.00832 0.17166 0.51055 0.24009 0.51597 0.28236 0.51849 0.26995 0.51054 0.23740 0.51985 0.27167 0.52030 0.22410 0.51998 0.26055 0.51949 0.27430 0.51123 0.24743 0.51954 0.28096 0.51972 0.26076 0.52529 0.24015 0.51501 0.25407 0.51239 0.25098 0.51576 0.23818 0.51315 0.24973 0.51467 0.26805 0.51485 0.28123 0.52144 0.22533 0.52038 0.23524 0.52117 0.24684 0.52092 0.24876 0.52061 0.24638 -0.3594 -1.8891 -0.0737 1.9244 -110.5412 -124.3982 -108.6493 -7.2395 2.1449 -5.8902 3.9884 -9.8686 5.8802 -7.2395 2.1449 -5.8902 -39.4830 -24.5598 0.0311 -63.1697 -42.8138 -32.3042 -7.8770 3.5506 0.2269 -1.3269 -8072.5849 -949.0324 -714.2044 59.8003 192.4377 -39.8166 -22.2833 -10.8084 -16.0080 -1580.8134 -1455.5990 -266.7611 -71.1840 7.2375 13.3245 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 0 234.1912999999999 AuxInfo=1/0/N:13,14,19,17,18,15,16,5,6,7,8,9,11,10,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.2,15.3,17.1/rA:42NNN1CCCCCCCC2C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s2;s3s4;s9;s10;s10;s12;s12;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283505 0.000000 4.448205 3.522730 0.000000 2.982070 1.478872 2.702190 0.000000 2.484814 2.459328 3.500746 1.562740 0.000000 2.496495 2.508157 3.564604 1.556622 2.521408 0.000000 1.484324 3.842345 3.802219 2.578551 1.537877 2.932653 0.000000 1.482545 3.868240 3.855657 2.566851 2.914580 1.540703 2.450300 0.000000 1.482926 5.748808 5.386736 4.395522 3.820130 3.825751 2.466143 2.460527 0.000000 5.329176 1.489640 4.111227 2.600482 3.878828 3.065715 5.139753 4.571570 6.765769 0.000000 3.607657 2.483475 1.195534 1.507777 2.479151 2.499926 3.025233 3.036063 4.763979 3.268296 0.000000 2.512869 6.603377 6.546528 5.372257 4.417663 4.983172 3.078076 3.816185 1.526211 7.760628 5.886779 0.000000 6.076490 2.573036 3.651089 3.285751 4.722514 3.803845 5.824036 5.127007 7.414035 1.552545 3.235785 8.564438 0.000000 6.515254 2.442807 5.446954 3.855486 4.823202 4.398334 6.241693 5.926561 7.987929 1.544295 4.633874 8.825570 2.548723 0.000000 3.746231 7.794428 7.308085 6.512804 5.493321 6.238888 4.052561 4.984169 2.554599 8.998743 6.819824 1.416348 9.704133 10.092405 0.000000 2.962985 6.557329 7.209181 5.551286 4.475874 5.168426 3.489462 4.311117 2.558362 7.724807 6.375127 1.418015 8.745169 8.593385 2.440729 0.000000 4.915228 8.786194 8.537441 7.604054 6.429041 7.399463 5.104039 6.245206 3.858082 10.050290 8.012605 2.460091 10.857498 11.029384 1.414207 2.823755 0.000000 4.343206 7.703597 8.448161 6.792831 5.578084 6.517453 4.663621 5.718552 3.857730 8.921837 7.632464 2.457711 10.004206 9.670334 2.819984 1.412160 2.444303 0.000000 5.159920 8.750042 9.053127 7.730020 6.469602 7.523118 5.363293 6.557233 4.371389 10.019994 8.375823 2.845972 10.997228 10.842234 2.449894 2.451936 1.413662 1.415499 0.000000 2.749300 2.594895 4.514070 2.152110 1.104510 2.761716 2.177297 3.303662 4.098406 3.958152 3.413697 4.476268 5.094976 4.655881 5.666476 4.186510 6.456185 5.198530 6.259860 0.000000 3.440415 2.738331 3.505132 2.200892 1.107042 3.492142 2.177439 3.918871 4.633089 4.208829 2.701994 5.084245 4.917813 4.986098 5.990992 5.156331 6.832075 6.106423 6.886900 1.793265 0.000000 3.440475 2.838382 3.616510 2.205496 3.497805 1.105311 3.930630 2.168768 4.621032 2.853340 2.740253 5.901327 3.291866 4.284756 7.122405 6.161345 8.340429 7.531963 8.523071 3.785947 4.359256 0.000000 2.764126 2.645975 4.567447 2.153125 2.769577 1.105526 3.326963 2.179289 4.106572 3.159160 3.432830 5.043226 4.250207 4.211489 6.401253 4.929453 7.434519 6.207316 7.355937 2.549271 3.785507 1.795082 0.000000 2.159038 4.238652 3.180576 2.885260 2.190895 3.378100 1.120263 2.762047 2.774367 5.467237 2.732643 3.550678 5.865212 6.679822 4.242895 4.281384 5.391389 5.416739 5.898733 3.105346 2.499417 4.193182 4.043956 0.000000 2.111788 4.620092 4.738978 3.525181 2.168955 3.921200 1.104117 3.395440 2.659643 6.002122 4.024016 2.674710 6.781780 6.958084 3.500674 2.931719 4.339855 3.888784 4.506461 2.490897 2.510752 4.965911 4.125165 1.790459 0.000000 2.111904 4.660254 4.813231 3.513355 3.905789 2.167168 3.397748 1.106040 2.650936 5.155478 4.039522 3.987387 5.736400 6.470771 5.168467 4.429230 6.409449 5.826835 6.690642 4.103289 4.956154 2.493144 2.486922 3.763062 4.209958 0.000000 2.163028 4.255725 3.240945 2.867210 3.360343 2.184425 2.764684 1.120740 2.778609 4.892851 2.737461 4.252766 5.117490 6.358842 5.200176 5.020744 6.552949 6.408119 7.072894 4.022722 4.182831 2.475740 3.100945 2.604057 3.765909 1.791998 0.000000 4.856979 1.029721 3.614044 2.089645 2.643171 3.414758 4.119393 4.634618 6.290674 2.104667 2.751130 7.029143 2.907515 2.618641 8.133593 6.973394 9.058318 8.026129 9.014082 2.846399 2.485140 3.797164 3.584788 4.426365 4.764617 5.521008 4.930337 0.000000 2.166249 6.122680 5.071714 4.678469 4.184186 4.273184 2.724836 2.844327 1.120050 7.134512 4.688798 2.169191 7.574351 8.447697 2.641434 3.454650 4.049625 4.619235 4.861317 4.705425 4.846313 4.956967 4.788275 2.560346 2.977368 3.162676 2.705186 6.592690 0.000000 2.094677 6.206869 5.949164 4.897760 4.578481 3.990196 3.393478 2.558153 1.109240 7.043203 5.314190 2.158305 7.684544 8.290735 3.114856 2.992918 4.353777 4.265890 4.821962 4.759257 5.500445 4.619274 4.192505 3.717414 3.696649 2.263711 2.932081 6.878290 1.785046 0.000000 5.087783 2.097903 4.558853 2.814430 4.130646 2.670636 5.212657 4.181657 6.474517 1.106863 3.644754 7.521941 2.172305 2.157262 8.820831 7.458756 9.894552 8.696804 9.843563 4.095960 4.708505 2.273679 2.599780 5.630383 6.109618 4.551933 4.618834 2.973905 6.930819 6.586589 0.000000 6.955516 3.508067 4.623107 4.282294 5.746285 4.561744 6.832251 5.898836 8.273377 2.194328 4.275550 9.462997 1.106290 2.777156 10.637187 9.614536 11.805192 10.887514 11.923125 6.033334 5.991345 3.875456 4.907201 6.898779 7.804318 6.365715 5.903400 3.879459 8.460841 8.440924 2.511988 0.000000 6.578545 2.862294 3.604783 3.657115 4.913561 4.522580 6.084496 5.781011 7.916650 2.203211 3.390652 8.998808 1.106557 2.820747 10.066819 9.198043 11.185419 10.404669 11.343287 5.365202 4.857917 4.175765 5.008098 6.030905 6.974027 6.517561 5.694942 2.795572 8.001164 8.312417 3.100014 1.790518 0.000000 5.603367 2.879570 2.924983 3.065108 4.578436 3.418078 5.434898 4.527434 6.829908 2.218619 2.669073 8.088427 1.103657 3.523285 9.167084 8.430653 10.394289 9.746024 10.659072 5.119798 4.864281 2.784849 4.105752 5.333592 6.466874 5.129218 4.330801 3.334598 6.878654 7.062722 2.538226 1.787011 1.784392 0.000000 6.373411 2.659785 6.044012 4.030236 4.738319 4.456476 6.162812 5.952152 7.842785 2.191588 5.090051 8.536568 3.512497 1.103520 9.841950 8.136407 10.681752 9.127913 10.363087 4.322198 4.970022 4.526565 4.009998 6.767820 6.764084 6.435527 6.556721 2.884146 8.428602 8.133915 2.492670 3.783314 3.840817 4.377814 0.000000 7.351456 3.416446 6.138172 4.738053 5.833285 5.078787 7.196961 6.616042 8.801231 2.193254 5.411429 9.709822 2.774841 1.104488 11.001204 9.487808 11.972202 10.592384 11.790021 5.673892 6.047483 4.759149 4.887675 7.606593 7.963118 7.047869 7.014852 3.664833 9.258835 9.008317 2.512830 2.544232 3.141477 3.792305 1.796509 0.000000 6.991927 2.733812 5.467352 4.187080 5.003666 5.045268 6.489963 6.519504 8.467288 2.196628 4.780492 9.246864 2.825594 1.108052 10.445041 9.037976 11.347520 10.060800 11.176081 4.923101 4.918492 5.021038 4.967989 6.844394 7.140953 7.190156 6.865233 2.472213 8.853497 8.888456 3.089240 3.160110 2.646132 3.848508 1.791816 1.784726 0.000000 4.057459 8.098236 7.119564 6.727073 5.838155 6.469676 4.316338 5.109344 2.754999 9.263274 6.798383 2.177859 9.806134 10.458901 1.097565 3.436069 2.178395 3.917520 3.442445 6.193971 6.292891 7.260831 6.800666 4.226488 3.925464 5.314010 5.089518 8.431627 2.387052 3.276150 9.108647 10.740364 10.144985 9.169110 10.316204 11.347180 10.790302 0.000000 2.643101 5.814755 6.915814 4.942222 3.986730 4.467279 3.306352 3.847322 2.739349 6.906121 5.960204 2.165272 8.025088 7.705335 3.426172 1.095898 3.919470 2.189333 3.451520 3.510521 4.784469 5.458677 4.055862 4.272994 2.964909 3.931534 4.734971 6.302485 3.788938 3.048264 6.582040 8.843726 8.534873 7.791895 7.193012 8.566937 8.213485 4.330633 0.000000 5.864128 9.731333 9.230399 8.516653 7.337624 8.359324 5.973530 7.153709 4.731568 11.012444 8.806617 3.449920 11.754024 12.017708 2.178416 3.919767 1.096030 3.439526 2.179792 7.437266 7.662021 9.277034 8.458759 6.121025 5.202282 7.325982 7.352452 9.962287 4.731364 5.206626 10.887637 12.718967 12.042669 11.251072 11.701765 12.971059 12.298566 2.504929 5.015429 0.000000 5.000004 7.938200 9.087118 7.198596 5.976482 6.935101 5.298297 6.325190 4.733237 9.125260 8.188094 3.448471 10.323828 9.719585 3.916239 2.176465 3.438435 1.096264 2.180009 5.411910 6.485713 7.955790 6.466780 6.164343 4.527284 6.404883 7.124857 8.243521 5.585014 5.077134 8.888351 11.172459 10.730229 10.170853 9.069562 10.628132 10.116725 5.013768 2.523636 4.346864 0.000000 6.226063 9.672997 10.066352 8.715688 7.400837 8.552518 6.364705 7.633149 5.467243 10.962740 9.388262 3.941904 11.982344 11.710545 3.444127 3.445522 2.181456 2.183576 1.095932 7.132540 7.749324 9.566696 8.334734 6.903319 5.448820 7.758852 8.163583 9.890757 5.936463 5.893434 10.804332 12.912494 12.302267 11.682787 11.180158 12.670275 12.016028 4.348512 4.360382 2.514002 2.514163 0.000000 0.9613239 0.1508526 0.1421554 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= 227 227 228 228 228 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 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= 12880 NPrTT= 64729 LenC2= 11196 LenP2D= 35673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 227 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -786.223585309207 -786.327131396291 -0.103546087083 -786.507440983379 -0.180309587089 -785.748367150371 0.759073833008 -786.481026897337 -0.732659746966 -786.585285319232 -0.104258421894 -786.585530057083 -0.000244737851 -786.585642251297 -0.000112194215 -786.585655752832 -0.000013501535 -786.585741228584 -0.000085475752 -786.585741357741 -0.000000129157 -786.585741585169 -0.000000227428 -786.585741889887 -0.000000304718 -786.585741977665 -0.000000087778 -786.585741978682 -0.000000001017 -786.585741978846 -0.000000000165 -786.585741978866 -0.000000000020 -786.585741979 17 7.838501001580e+02 -4.681459801553e+03 1.684166838436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41397712e-01 -7.43241828e-01 -2.90069917e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7 7 7 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 1 0.000167368 -0.005879688 -0.003285229 -0.013793869 -0.016802197 0.001293944 0.005251068 0.076775386 0.008230862 -0.005525647 -0.011122702 -0.006525570 -0.005255330 0.002437859 0.002565489 -0.010598661 0.001988423 0.014098029 0.011654353 -0.010163812 -0.013208836 0.003811136 -0.008369293 -0.005643842 -0.010810644 -0.005341256 0.005842522 0.025876345 -0.002832573 -0.007217896 -0.047384847 -0.043152027 -0.006204851 0.019639480 0.004027194 0.018743859 0.058257820 -0.011542416 0.021405823 0.002782616 -0.005283439 -0.004432014 -0.007021862 0.012100503 -0.007567167 -0.006570620 -0.012358995 0.000707662 -0.003483899 0.009754302 -0.008065929 -0.006619133 -0.011254615 -0.000058858 -0.010569038 -0.001440154 -0.008156916 0.003755667 -0.005042011 0.003117615 0.002349080 0.004676219 -0.003840551 0.006258755 0.001388997 0.000858988 0.000809989 -0.002219671 -0.006875014 0.000987499 0.014134094 0.002956375 -0.009618859 0.000295241 0.002518378 -0.003506666 -0.003040670 0.004212458 0.003167231 0.013880483 0.004332464 0.002673688 0.001527826 -0.010658992 0.002168822 0.014198437 0.002356269 0.003248418 -0.005087958 0.004141440 -0.008588975 -0.001145825 0.003725621 0.010328973 -0.005074490 0.001173722 -0.008688328 0.003049948 0.002025037 -0.006101651 0.007465303 -0.005652518 -0.003355190 -0.004816942 -0.002097602 0.004743527 0.000862253 0.003235042 0.002683435 0.003314782 -0.006579119 0.004634178 0.004608881 0.001989988 0.003842348 -0.003408846 0.004583773 -0.002049263 0.005015656 -0.004265553 -0.003953894 -0.005496749 0.000120778 -0.005595420 -0.000625458 -0.003899681 0.076775386 0.012712315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.640456571908 -786.640504871467 -0.000048299558 -786.640504872708 -0.000000001241 -786.640504996051 -0.000000123343 -786.640505081425 -0.000000085374 -786.640505095487 -0.000000014062 -786.640505095734 -0.000000000247 -786.640505095775 -0.000000000041 -786.640505095793 -0.000000000018 -786.640505096 9 7.824255468605e+02 -4.606109718617e+03 1.647348731293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.007083 -13.994800 -13.994437 -9.980472 -9.937407 -9.936646 -9.926682 -9.926588 -9.920508 -9.912190 -9.909869 -9.906949 -9.905163 -9.904243 -9.903924 -9.903218 -9.898566 -9.888117 -9.881681 -0.858289 -0.842341 -0.822653 -0.773876 -0.740664 -0.699024 -0.691217 -0.675004 -0.670604 -0.623475 -0.616632 -0.582423 -0.578427 -0.544276 -0.532021 -0.527501 -0.515798 -0.467702 -0.458775 -0.450411 -0.427785 -0.420819 -0.412333 -0.408047 -0.399700 -0.396030 -0.388581 -0.378396 -0.369566 -0.361564 -0.358884 -0.356681 -0.342006 -0.340564 -0.336744 -0.327658 -0.318599 -0.313200 -0.309588 -0.307076 -0.301940 -0.300427 -0.295476 -0.293745 -0.289607 -0.283446 -0.271791 -0.223862 -0.217671 -0.186216 -0.171924 -0.037172 -0.035757 -0.013358 -0.008007 0.055760 0.073292 0.084017 0.088350 0.095601 0.097316 0.098725 0.106950 0.112231 0.116667 0.121588 0.122947 0.127778 0.133609 0.136076 0.140692 0.142668 0.150071 0.155456 0.158481 0.161508 0.165753 0.168282 0.171515 0.176395 0.178519 0.182825 0.190655 0.195315 0.200250 0.204848 0.211437 0.218263 0.220776 0.225758 0.231175 0.238806 0.244564 0.248270 0.264389 0.271990 0.275023 0.280919 0.286338 0.291238 0.295434 0.307244 0.311585 0.320213 0.329214 0.335441 0.337593 0.341437 0.348140 0.351649 0.355869 0.359809 0.367634 0.370712 0.373043 0.378067 0.385217 0.395922 0.403396 0.410639 0.413713 0.415164 0.419823 0.429469 0.435740 0.446058 0.449823 0.454708 0.468995 0.485534 0.493671 0.496668 0.516335 0.524826 0.536662 0.541773 0.556501 0.573401 0.574177 0.603950 0.611784 0.626621 0.632450 0.658667 0.672506 0.681715 0.699260 0.717189 0.735684 0.753750 0.764345 0.784748 0.810299 0.826768 0.850326 0.862772 0.878950 0.901775 0.905027 0.920333 0.928884 0.934723 0.947417 0.963154 0.975731 0.987275 1.002387 1.009410 1.022125 1.041800 1.051370 1.054512 1.064398 1.072703 1.082794 1.106327 1.120781 1.129592 1.137705 1.148687 1.158348 1.168398 1.182526 1.183742 1.212776 1.217906 1.252567 1.261006 1.287114 1.326129 1.340891 1.365762 1.388054 1.405413 1.490552 1.499202 1.551375 1.627822 22.334347 22.460122 22.525470 22.537560 22.558820 22.575242 22.590875 22.610180 22.632322 22.638591 22.649026 22.670323 22.673438 22.682501 22.696216 22.779800 31.509698 31.530852 31.565191 22.047531 22.048771 22.047695 15.960532 15.948017 15.960796 15.957100 15.957687 15.957557 15.955240 15.956052 15.955974 15.955939 15.955800 15.956359 15.954999 15.954504 15.956471 15.956560 1.662165 1.794710 2.159254 1.488229 1.493927 1.476960 1.474155 1.589491 1.608904 1.534151 1.434285 1.388361 1.541542 1.415136 1.407824 1.404132 1.386652 1.251569 1.118976 1.151232 1.177225 1.082350 1.235869 1.294250 1.140682 1.133366 1.132625 1.284742 1.191937 1.252414 1.200518 1.178350 1.180790 1.072577 1.298446 1.289397 1.126064 1.185704 1.309074 1.261834 1.343083 1.415568 1.357299 1.642951 1.433589 1.503582 1.489002 1.128583 1.189254 1.788279 1.668131 1.369354 1.395254 1.834122 1.779999 1.274566 1.288911 1.219623 1.357221 1.302212 1.162420 1.281173 1.329258 1.299434 1.192713 1.330369 1.581147 1.247087 1.158803 1.181449 1.287707 1.242980 1.198949 0.975096 1.265708 1.300692 1.266256 1.310212 1.226999 1.370530 1.347304 1.169886 1.372678 1.446754 1.241107 1.180647 1.192900 1.400483 1.566710 1.258383 1.477783 1.537916 1.247841 1.506212 1.444050 1.651146 1.440283 1.504152 1.362103 1.595286 1.390500 1.667533 1.358962 1.557097 1.675432 1.448680 1.596180 1.402170 1.590317 1.604278 2.030851 1.769139 1.619957 2.110084 1.866942 1.851232 1.752399 2.019969 1.656489 1.802524 2.054252 2.450797 1.896649 1.822619 2.093261 2.297034 2.122159 1.925026 1.766660 1.995450 2.041947 2.195635 2.191761 2.035689 1.814323 1.964668 2.090174 2.037732 2.004129 2.237457 2.310198 2.297799 2.686388 2.031157 2.277513 2.063768 1.910249 2.651791 2.412100 2.193895 2.331865 2.366747 3.253746 3.112717 2.636841 2.612048 2.921934 2.906745 2.854723 2.937093 2.741784 2.930005 2.977059 3.045984 2.888762 3.037723 3.107309 2.926626 2.889711 2.870393 2.675979 2.912285 2.691704 2.813890 2.832998 2.663858 2.647535 2.625174 2.741935 2.749516 2.696631 2.629133 2.738428 2.755905 2.853484 2.759861 2.839060 2.721973 2.680762 2.866730 3.013120 2.882234 2.973461 3.717330 2.993820 3.102001 3.611374 4.061471 57.407265 57.420303 57.412805 57.411288 57.405996 57.401186 57.412882 57.395729 57.402272 57.387182 57.376762 57.387821 57.390877 57.391756 57.393888 57.381259 80.059379 80.071877 80.072311 7.824255468605D+02 PT5905.500S Fri Jun 9 03:56:22 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 N N N 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 H -0.028827 -0.286966 0.009547 0.371402 -0.532958 -0.502894 -0.404635 -0.412511 -0.529731 -0.093835 -0.271849 0.479562 -0.756522 -0.744859 -0.404122 -0.416244 -0.255064 -0.239313 -0.244401 0.249362 0.201669 0.211563 0.252066 0.208483 0.255595 0.219478 0.206211 0.241344 0.199498 0.219513 0.234558 0.230928 0.236636 0.246064 0.237114 0.217281 0.203910 0.253237 0.244381 0.231992 0.230324 0.233011 0.00000 -9.93665 -9.92668 -9.92659 -9.92051 -9.91219 -9.90987 -9.90695 -9.90516 -9.90424 -9.90392 -9.90322 -9.89857 -9.88812 -9.88168 -0.85829 -0.84234 -0.82265 -0.77388 -0.74066 -0.69902 -0.69122 -0.67500 -0.67060 -0.62347 -0.61663 -0.58242 -0.57843 -0.54428 -0.53202 -0.52750 -0.51580 -0.46770 -0.45878 -0.45041 -0.42778 -0.42082 -0.41233 -0.40805 -0.39970 -0.39603 -0.38858 -0.37840 -0.36957 -0.36156 -0.35888 -0.35668 -0.34201 -0.34056 -0.33674 -0.32766 -0.31860 -0.31320 -0.30959 -0.30708 -0.30194 -0.30043 -0.29548 -0.29375 -0.28961 -0.28345 -0.27179 -0.22386 -0.21767 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0.04352 0.07688 0.12332 1.17472 0.81357 0.78903 0.38657 0.78180 0.93581 0.76592 0.23245 0.12402 0.25043 1.17442 0.81396 0.75646 0.40299 0.88123 0.89842 0.79797 -0.08622 -0.20887 0.12189 1.17426 0.81433 0.72543 0.68777 0.89622 0.89434 0.91610 0.18238 0.14858 0.22317 1.17426 0.81429 0.72538 0.69744 0.91013 0.89860 0.89634 0.20659 0.18951 0.19321 1.17439 0.81406 0.75098 0.55686 0.89187 0.91385 0.80637 0.09869 0.22164 0.21887 1.17438 0.81401 0.75120 0.55939 0.91243 0.90125 0.79934 0.14129 0.14635 0.18127 1.17442 0.81415 0.75537 0.52027 0.90124 0.90389 0.79709 0.13217 0.05092 0.17185 1.17442 0.81414 0.75479 0.52541 0.88776 0.91388 0.80105 -0.00140 0.15237 0.20712 1.17442 0.81417 0.75500 0.53432 0.90290 0.89309 0.80583 0.13138 0.01940 0.21529 0.50865 0.24968 0.51220 0.28577 0.51359 0.27496 0.50883 0.25922 0.51014 0.27059 0.51470 0.24667 0.51585 0.26993 0.50985 0.28559 0.50331 0.24520 0.51138 0.29022 0.51242 0.26659 0.52070 0.26166 0.50962 0.28154 0.50867 0.28507 0.51161 0.25056 0.50958 0.25365 0.51009 0.27766 0.50970 0.28968 0.51622 0.25070 0.51246 0.22405 0.51628 0.25880 0.51635 0.25930 0.51602 0.25671 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 N N N 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 H -0.082638 -0.341697 -0.025652 0.336095 -0.481485 -0.475462 -0.396801 -0.397327 -0.476606 -0.086292 -0.254335 0.447742 -0.662577 -0.705735 -0.447580 -0.380912 -0.221368 -0.229541 -0.245813 0.241673 0.202028 0.211457 0.231951 0.219275 0.238634 0.214225 0.204560 0.251489 0.198398 0.220986 0.217643 0.208841 0.206255 0.237830 0.236777 0.212255 0.200612 0.233082 0.263483 0.224920 0.224346 0.227269 0.00000 -5.67633299e-02 -1.01099137e+00 8.50514793e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1443 -2.5697 0.0022 2.5737 -109.3718 -125.2776 -110.6708 -13.5841 1.0796 0.6334 5.7350 -10.1709 4.4359 -13.5841 1.0796 0.6334 -42.3293 -50.7603 2.7350 -66.1560 -31.6951 -31.1169 1.8546 -2.7664 -1.6632 -18.3796 -8360.0696 -1165.4491 -662.7860 -128.1782 144.4215 -26.5988 -94.0655 -64.4229 -111.9333 -1707.2395 -1573.3641 -291.7625 -5.7226 7.3686 46.5405 0 -786.6405051 4.745E-9 1.134E-5 4.2638216,-7.5618126,3.2979911,-10.0994813,0.8026645,0.4709088 C01 [X(C16H23N3)] -0.0567633 -1.0109914 0.0008505 @ 0.000019550 0.000035375 -0.000003318 -0.000026476 -0.000051476 -0.000002413 0.000003888 0.000022643 0.000000434 0.000046358 -0.000007582 -0.000014962 -0.000008496 0.000005736 -0.000008728 -0.000018059 -0.000009571 0.000018312 0.000001695 -0.000023890 0.000008582 -0.000008788 0.000000841 -0.000018780 -0.000002234 -0.000015169 0.000001418 -0.000019892 0.000010292 0.000006025 -0.000016333 -0.000013162 0.000012823 0.000002943 -0.000007383 0.000014354 0.000004058 0.000013391 0.000017901 0.000009194 -0.000014240 -0.000004853 -0.000025382 -0.000002050 -0.000011313 0.000005371 0.000006790 0.000000032 0.000016475 0.000015411 0.000008197 -0.000019398 0.000002337 -0.000008547 0.000005720 -0.000017208 -0.000001556 -0.000002423 -0.000000551 0.000005303 0.000006993 0.000002418 -0.000004538 0.000002233 0.000006255 0.000000683 0.000005751 -0.000002377 -0.000006110 0.000004199 0.000000247 -0.000003669 0.000006898 0.000005073 -0.000005541 0.000002091 0.000002046 0.000003048 0.000000387 0.000009702 -0.000000236 0.000007290 0.000016756 -0.000008403 0.000003529 0.000006936 -0.000001615 -0.000006179 0.000002715 -0.000004502 -0.000000976 0.000006892 0.000004025 0.000001246 -0.000004696 -0.000005663 -0.000000322 0.000002309 -0.000004080 0.000004534 0.000000932 -0.000007733 -0.000004609 -0.000000981 0.000004567 -0.000000460 -0.000003131 0.000004667 0.000001119 -0.000001698 0.000005854 0.000003828 0.000002388 0.000001909 -0.000004238 -0.000003753 0.000008765 -0.000001584 -0.000000441 -0.000004413 0.000002423 -0.000001148 0.000003483 -0.000001925 0.000003022 0.000000595 234.1912999999999 AuxInfo=1/0/N:13,14,19,17,18,15,16,5,6,7,8,9,11,10,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.2,15.3,17.1/rA:42NNN1CCCCCCCC2C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s2;s3s4;s9;s10;s10;s12;s12;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000070568 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:13,14,19,17,18,15,16,5,6,7,8,9,11,10,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.2,15.3,17.1/rA:42NNN1CCCCCCCC2C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s2;s3s4;s9;s10;s10;s12;s12;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25042.inp" -scrdir="/scratch/" chk=000070568-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 000070568 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 14 14 14 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 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 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| 0.000367 0.000059 0.072760 0.026709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.279916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.6949086974 236 548 236 70 70 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 0 234.1912999999999 AuxInfo=1/0/N:13,14,19,17,18,15,16,5,6,7,8,9,11,10,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.2,15.3,17.1/rA:42NNN1CCCCCCCC2C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s2;s3s4;s9;s10;s10;s12;s12;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283506 0.000000 4.448205 3.522730 0.000000 2.982070 1.478872 2.702190 0.000000 2.484814 2.459328 3.500746 1.562741 0.000000 2.496495 2.508158 3.564604 1.556622 2.521409 0.000000 1.484324 3.842346 3.802219 2.578551 1.537878 2.932654 0.000000 1.482545 3.868241 3.855657 2.566851 2.914580 1.540703 2.450299 0.000000 1.482926 5.748809 5.386736 4.395523 3.820130 3.825751 2.466143 2.460527 0.000000 5.329176 1.489640 4.111227 2.600482 3.878828 3.065715 5.139753 4.571571 6.765769 0.000000 3.607657 2.483475 1.195535 1.507777 2.479150 2.499926 3.025233 3.036063 4.763979 3.268296 0.000000 2.512869 6.603378 6.546527 5.372257 4.417663 4.983172 3.078076 3.816185 1.526210 7.760628 5.886778 0.000000 6.076491 2.573036 3.651089 3.285751 4.722514 3.803846 5.824036 5.127008 7.414036 1.552545 3.235785 8.564439 0.000000 6.515255 2.442807 5.446955 3.855486 4.823201 4.398335 6.241693 5.926561 7.987929 1.544295 4.633874 8.825570 2.548723 0.000000 3.746230 7.794428 7.308085 6.512804 5.493322 6.238888 4.052561 4.984169 2.554599 8.998743 6.819825 1.416348 9.704133 10.092405 0.000000 2.962984 6.557329 7.209181 5.551286 4.475874 5.168426 3.489462 4.311117 2.558362 7.724807 6.375127 1.418016 8.745169 8.593385 2.440729 0.000000 4.915227 8.786194 8.537441 7.604055 6.429041 7.399462 5.104039 6.245205 3.858082 10.050289 8.012604 2.460091 10.857498 11.029384 1.414206 2.823756 0.000000 4.343205 7.703597 8.448162 6.792831 5.578085 6.517453 4.663622 5.718552 3.857729 8.921838 7.632464 2.457711 10.004207 9.670334 2.819984 1.412160 2.444303 0.000000 5.159919 8.750042 9.053126 7.730020 6.469602 7.523118 5.363292 6.557233 4.371388 10.019993 8.375823 2.845972 10.997228 10.842234 2.449893 2.451936 1.413662 1.415499 0.000000 2.749299 2.594895 4.514070 2.152110 1.104509 2.761716 2.177297 3.303661 4.098406 3.958152 3.413696 4.476269 5.094975 4.655881 5.666476 4.186510 6.456185 5.198530 6.259860 0.000000 3.440415 2.738331 3.505133 2.200892 1.107041 3.492142 2.177439 3.918870 4.633088 4.208829 2.701994 5.084245 4.917813 4.986098 5.990992 5.156331 6.832075 6.106423 6.886900 1.793265 0.000000 3.440475 2.838382 3.616510 2.205495 3.497804 1.105311 3.930629 2.168768 4.621032 2.853340 2.740253 5.901327 3.291867 4.284757 7.122404 6.161345 8.340428 7.531962 8.523070 3.785946 4.359255 0.000000 2.764126 2.645976 4.567447 2.153125 2.769577 1.105525 3.326964 2.179289 4.106572 3.159160 3.432830 5.043226 4.250207 4.211489 6.401254 4.929453 7.434519 6.207316 7.355937 2.549271 3.785507 1.795081 0.000000 2.159038 4.238653 3.180576 2.885260 2.190895 3.378100 1.120263 2.762047 2.774367 5.467238 2.732643 3.550677 5.865213 6.679822 4.242895 4.281384 5.391388 5.416739 5.898733 3.105346 2.499417 4.193182 4.043957 0.000000 2.111788 4.620092 4.738978 3.525182 2.168956 3.921201 1.104118 3.395440 2.659643 6.002122 4.024017 2.674710 6.781781 6.958085 3.500674 2.931718 4.339854 3.888784 4.506460 2.490898 2.510752 4.965910 4.125165 1.790459 0.000000 2.111905 4.660254 4.813230 3.513354 3.905789 2.167167 3.397748 1.106040 2.650937 5.155478 4.039522 3.987387 5.736400 6.470771 5.168467 4.429230 6.409449 5.826835 6.690642 4.103288 4.956154 2.493143 2.486922 3.763063 4.209958 0.000000 2.163029 4.255726 3.240945 2.867210 3.360343 2.184425 2.764684 1.120739 2.778609 4.892851 2.737461 4.252765 5.117491 6.358843 5.200176 5.020744 6.552949 6.408119 7.072893 4.022722 4.182831 2.475740 3.100945 2.604057 3.765909 1.791998 0.000000 4.856979 1.029721 3.614045 2.089645 2.643171 3.414759 4.119392 4.634618 6.290674 2.104667 2.751130 7.029143 2.907515 2.618641 8.133593 6.973393 9.058317 8.026129 9.014081 2.846399 2.485139 3.797164 3.584789 4.426365 4.764617 5.521008 4.930337 0.000000 2.166250 6.122681 5.071714 4.678469 4.184187 4.273184 2.724837 2.844327 1.120051 7.134513 4.688798 2.169191 7.574351 8.447698 2.641434 3.454650 4.049625 4.619235 4.861317 4.705425 4.846313 4.956967 4.788276 2.560347 2.977369 3.162677 2.705186 6.592691 0.000000 2.094677 6.206869 5.949164 4.897760 4.578481 3.990195 3.393478 2.558153 1.109240 7.043203 5.314190 2.158306 7.684544 8.290735 3.114856 2.992919 4.353777 4.265890 4.821962 4.759257 5.500445 4.619273 4.192504 3.717415 3.696649 2.263711 2.932080 6.878291 1.785047 0.000000 5.087784 2.097904 4.558854 2.814430 4.130646 2.670636 5.212657 4.181657 6.474517 1.106863 3.644754 7.521941 2.172306 2.157263 8.820831 7.458756 9.894552 8.696804 9.843563 4.095959 4.708505 2.273679 2.599780 5.630384 6.109619 4.551932 4.618835 2.973906 6.930820 6.586589 0.000000 6.955516 3.508067 4.623108 4.282294 5.746284 4.561744 6.832251 5.898836 8.273377 2.194327 4.275550 9.462996 1.106290 2.777157 10.637187 9.614536 11.805192 10.887514 11.923125 6.033333 5.991345 3.875456 4.907201 6.898779 7.804318 6.365714 5.903400 3.879459 8.460841 8.440924 2.511988 0.000000 6.578546 2.862294 3.604783 3.657115 4.913561 4.522580 6.084496 5.781012 7.916650 2.203212 3.390653 8.998808 1.106556 2.820747 10.066819 9.198043 11.185419 10.404670 11.343287 5.365202 4.857917 4.175766 5.008099 6.030905 6.974027 6.517560 5.694943 2.795573 8.001165 8.312417 3.100015 1.790518 0.000000 5.603368 2.879570 2.924984 3.065108 4.578436 3.418078 5.434898 4.527434 6.829908 2.218619 2.669074 8.088427 1.103656 3.523285 9.167085 8.430653 10.394289 9.746024 10.659072 5.119797 4.864281 2.784849 4.105752 5.333593 6.466875 5.129218 4.330801 3.334598 6.878654 7.062722 2.538226 1.787010 1.784392 0.000000 6.373411 2.659785 6.044012 4.030235 4.738319 4.456476 6.162812 5.952152 7.842785 2.191587 5.090051 8.536568 3.512497 1.103519 9.841950 8.136406 10.681752 9.127913 10.363087 4.322197 4.970022 4.526565 4.009998 6.767820 6.764084 6.435526 6.556721 2.884146 8.428602 8.133914 2.492670 3.783314 3.840817 4.377813 0.000000 7.351456 3.416445 6.138172 4.738052 5.833284 5.078787 7.196961 6.616042 8.801231 2.193253 5.411429 9.709821 2.774841 1.104487 11.001204 9.487807 11.972202 10.592384 11.790020 5.673891 6.047482 4.759150 4.887675 7.606593 7.963118 7.047869 7.014852 3.664833 9.258835 9.008317 2.512831 2.544232 3.141477 3.792304 1.796509 0.000000 6.991927 2.733812 5.467352 4.187080 5.003665 5.045268 6.489963 6.519504 8.467288 2.196629 4.780492 9.246864 2.825595 1.108052 10.445041 9.037975 11.347520 10.060800 11.176080 4.923101 4.918492 5.021038 4.967989 6.844395 7.140953 7.190156 6.865233 2.472214 8.853497 8.888456 3.089240 3.160111 2.646133 3.848508 1.791816 1.784725 0.000000 4.057458 8.098236 7.119564 6.727074 5.838155 6.469676 4.316338 5.109344 2.754999 9.263274 6.798383 2.177859 9.806134 10.458902 1.097565 3.436069 2.178395 3.917520 3.442445 6.193972 6.292891 7.260831 6.800666 4.226487 3.925464 5.314010 5.089518 8.431627 2.387052 3.276151 9.108647 10.740364 10.144985 9.169111 10.316204 11.347180 10.790302 0.000000 2.643100 5.814755 6.915814 4.942223 3.986730 4.467279 3.306353 3.847322 2.739348 6.906121 5.960204 2.165272 8.025088 7.705336 3.426172 1.095897 3.919469 2.189333 3.451520 3.510521 4.784469 5.458677 4.055862 4.272994 2.964909 3.931534 4.734971 6.302485 3.788938 3.048265 6.582040 8.843726 8.534873 7.791896 7.193012 8.566937 8.213485 4.330633 0.000000 5.864127 9.731333 9.230399 8.516653 7.337623 8.359323 5.973529 7.153708 4.731567 11.012444 8.806616 3.449920 11.754023 12.017708 2.178415 3.919767 1.096029 3.439525 2.179791 7.437266 7.662020 9.277034 8.458759 6.121024 5.202281 7.325982 7.352451 9.962286 4.731364 5.206626 10.887637 12.718967 12.042669 11.251072 11.701764 12.971058 12.298565 2.504929 5.015428 0.000000 5.000004 7.938201 9.087119 7.198597 5.976483 6.935101 5.298298 6.325190 4.733237 9.125260 8.188095 3.448471 10.323828 9.719585 3.916240 2.176465 3.438435 1.096264 2.180009 5.411911 6.485713 7.955789 6.466780 6.164343 4.527284 6.404883 7.124857 8.243521 5.585014 5.077134 8.888351 11.172459 10.730230 10.170854 9.069562 10.628132 10.116725 5.013769 2.523636 4.346864 0.000000 6.226062 9.672997 10.066352 8.715688 7.400837 8.552518 6.364705 7.633149 5.467242 10.962740 9.388262 3.941904 11.982344 11.710545 3.444126 3.445522 2.181456 2.183576 1.095932 7.132540 7.749324 9.566695 8.334734 6.903319 5.448819 7.758852 8.163582 9.890756 5.936463 5.893434 10.804332 12.912494 12.302267 11.682787 11.180158 12.670275 12.016028 4.348511 4.360381 2.514001 2.514164 0.000000 C16H23N3 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 0 234.1912999999999 AuxInfo=1/0/N:13,14,19,17,18,15,16,5,6,7,8,9,11,10,12,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.2,15.3,17.1/rA:42NNN1CCCCCCCC2C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s1;s2;s3s4;s9;s10;s10;s12;s12;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9613238 0.1508526 0.1421554 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= 12880 NPrTT= 64729 LenC2= 11196 LenP2D= 35673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -786.305178905805 -786.391601020897 -0.086422115092 -786.540586807825 -0.148985786928 -785.722958236741 0.817628571084 -786.533950816021 -0.810992579280 -786.640231166468 -0.106280350447 -786.640306986586 -0.000075820118 -786.640458069618 -0.000151083033 -786.640485945990 -0.000027876372 -786.640498308217 -0.000012362227 -786.640498417131 -0.000000108914 -786.640498462628 -0.000000045497 -786.640498764435 -0.000000301807 -786.640498814702 -0.000000050268 -786.640498815981 -0.000000001279 -786.640498816125 -0.000000000144 -786.640498816122 0.000000000003 -786.640498816 17 7.824255524902e+02 -4.606109681849e+03 1.647348721845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730759. 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= 27966 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= 1.16D-14 1.00D-09 XBig12= 2.99D+02 7.81D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.32D+02 3.23D+00. 126 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.79D-01 6.64D-02. 126 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.19D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.45D-08 3.03D-05. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.74D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.05D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 572 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.223 1.848 184.091 -16.993 2.362 136.411 332.982 8.528 370.239 -39.464 16.640 239.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3535.900S Fri Jun 9 04:11:16 2017 -14.00708 -13.99481 -13.99442 -9.98046 -9.93740 -9.93665 -9.92669 -9.92658 -9.92051 -9.91219 -9.90986 -9.90695 -9.90517 -9.90425 -9.90392 -9.90323 -9.89857 -9.88811 -9.88169 -0.85829 -0.84234 -0.82265 -0.77388 -0.74066 -0.69902 -0.69122 -0.67500 -0.67061 -0.62348 -0.61664 -0.58242 -0.57843 -0.54428 -0.53202 -0.52750 -0.51580 -0.46769 -0.45877 -0.45041 -0.42779 -0.42082 -0.41233 -0.40805 -0.39970 -0.39603 -0.38858 -0.37840 -0.36957 -0.36157 -0.35888 -0.35669 -0.34201 -0.34057 -0.33674 -0.32766 -0.31860 -0.31320 -0.30959 -0.30708 -0.30194 -0.30043 -0.29548 -0.29374 -0.28961 -0.28344 -0.27179 -0.22387 -0.21767 -0.18621 -0.17193 -0.03718 -0.03576 -0.01334 -0.00801 0.05576 0.07329 0.08402 0.08835 0.09560 0.09731 0.09872 0.10694 0.11222 0.11667 0.12159 0.12295 0.12778 0.13359 0.13608 0.14068 0.14267 0.15008 0.15545 0.15848 0.16150 0.16576 0.16828 0.17151 0.17640 0.17852 0.18282 0.19065 0.19531 0.20025 0.20485 0.21143 0.21826 0.22077 0.22574 0.23117 0.23880 0.24456 0.24827 0.26438 0.27198 0.27502 0.28091 0.28634 0.29122 0.29545 0.30724 0.31158 0.32021 0.32920 0.33542 0.33760 0.34144 0.34812 0.35165 0.35587 0.35981 0.36763 0.37071 0.37304 0.37807 0.38521 0.39594 0.40338 0.41064 0.41371 0.41517 0.41981 0.42946 0.43574 0.44607 0.44981 0.45472 0.46900 0.48553 0.49366 0.49666 0.51634 0.52482 0.53668 0.54179 0.55651 0.57341 0.57418 0.60397 0.61179 0.62664 0.63248 0.65865 0.67250 0.68171 0.69926 0.71720 0.73568 0.75375 0.76436 0.78477 0.81029 0.82676 0.85032 0.86277 0.87895 0.90178 0.90502 0.92034 0.92889 0.93473 0.94742 0.96315 0.97574 0.98727 1.00238 1.00942 1.02213 1.04179 1.05138 1.05452 1.06440 1.07270 1.08279 1.10632 1.12079 1.12959 1.13771 1.14869 1.15835 1.16838 1.18252 1.18374 1.21279 1.21792 1.25257 1.26099 1.28712 1.32611 1.34088 1.36576 1.38805 1.40540 1.49055 1.49921 1.55137 1.62780 22.33434 22.46013 22.52547 22.53756 22.55882 22.57524 22.59088 22.61018 22.63232 22.63859 22.64903 22.67032 22.67344 22.68250 22.69622 22.77980 31.50970 31.53086 31.56519 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 N N N 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 H -0.082703 -0.341541 -0.025678 0.336379 -0.481746 -0.475559 -0.396771 -0.397342 -0.476495 -0.086603 -0.254333 0.447748 -0.662489 -0.705739 -0.447579 -0.380988 -0.221298 -0.229555 -0.245841 0.241727 0.202060 0.211475 0.231964 0.219266 0.238638 0.214223 0.204554 0.251440 0.198413 0.220945 0.217731 0.208854 0.206256 0.237817 0.236783 0.212261 0.200594 0.233091 0.263489 0.224902 0.224352 0.227294 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 N N N C C C C C C C C C C C C C C C C -0.082703 -0.090101 -0.025678 0.336379 -0.037959 -0.032120 0.061134 0.021436 -0.057136 0.131127 -0.254333 0.447748 -0.009561 -0.056101 -0.214488 -0.117499 0.003604 -0.005202 -0.018547 0.00000 2.79038250e-02 9.16522858e-01 4.29592895e-01 2.36223457e+02 1.84810664e+00 1.84091425e+02 -1.69929106e+01 2.36249306e+00 1.36411373e+02 -7.0099 -0.0007 -0.0007 -0.0006 2.2811 7.9954 26.0355 30.0094 34.6869 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9887 29.9161 34.6447 50.0395 80.2424 99.9409 123.8732 145.4109 162.4508 195.5137 205.1762 226.8553 239.8578 257.9472 268.1817 289.1107 329.5673 339.4775 347.7745 389.8113 404.0399 407.0808 422.4633 454.1910 466.8808 483.0387 558.2244 568.6908 590.5895 604.5140 616.9317 642.6951 699.6814 705.7674 739.1812 775.9595 809.1671 815.1977 830.8063 860.9587 879.3237 912.0907 915.3480 928.5755 939.1952 947.6135 983.4181 986.4944 989.8321 995.9639 1008.8177 1024.0390 1025.5490 1042.4824 1076.1505 1104.9047 1111.8228 1127.4249 1129.6427 1138.3947 1150.3512 1169.5447 1174.1634 1179.9914 1182.1288 1189.7900 1211.6866 1234.0884 1262.4110 1274.0498 1294.3947 1309.2754 1313.1704 1318.0692 1331.4476 1338.0519 1347.9386 1363.2023 1377.0503 1381.2890 1393.1273 1397.6128 1440.5737 1445.2540 1454.6348 1458.7051 1461.2089 1464.1359 1464.2133 1472.4386 1480.6931 1483.7950 1483.8940 1484.9653 1594.3057 1614.6696 2147.1278 2846.9685 2853.2647 2863.1629 2973.8008 2977.1155 2985.5918 2999.6606 3001.1505 3006.4286 3026.9431 3046.8895 3064.9734 3071.5135 3074.8808 3075.4461 3086.3713 3096.9717 3113.0232 3122.2653 3135.3136 3146.1370 3161.1521 3435.7961 3.7778 3.0915 3.8704 4.8825 3.8722 5.5328 3.3355 4.3754 3.9118 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