Gaussian 09 GINC-KIMIK2023 CBGUSER 000210531 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2102999999998 0 1 AuxInfo=1/0/N:25,24,23,19,20,16,17,14,21,15,13,18,11,12,22,8,9,10,7,6,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1/rA:42OO1OO1NN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s2s5s8;s8;s5s6;s1;s13;s5;s11;s11;s7s12;s16;s17;s7s15;s3s4s14;s19s20;s3;s24;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3686.inp" -scrdir="/scratch/" chk=000210531.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210531 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 16 16 16 14 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 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 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 23 24 24 24 25 25 25 9 13 10 22 24 22 10 12 15 9 12 18 21 9 10 11 16 17 18 14 26 27 22 28 29 21 30 19 31 20 32 33 23 34 23 35 36 37 25 38 39 40 41 42 1.3475 1.4834 1.2075 1.3723 1.4658 1.2076 1.5107 1.4105 1.4101 1.3912 1.3381 1.3103 1.3977 1.397 1.4343 1.4741 1.4061 1.4062 1.4727 1.52 1.1023 1.108 1.5046 1.1233 1.112 1.3701 1.1018 1.3962 1.0902 1.3963 1.0895 1.1019 1.3986 1.0889 1.3983 1.0884 1.096 1.0873 1.5132 1.1044 1.1057 1.0967 1.0978 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 22 10 10 12 9 18 9 9 10 1 1 6 2 2 5 8 8 16 5 5 6 1 1 1 14 14 26 13 13 13 22 22 28 5 5 21 11 11 19 11 11 20 7 7 12 16 16 23 17 17 23 7 7 15 3 3 4 19 19 20 3 3 3 25 25 38 24 24 24 40 40 41 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 24 12 15 15 12 21 10 11 11 6 8 8 5 8 8 16 17 17 6 18 18 14 26 27 26 27 27 22 28 29 28 29 29 21 30 30 19 31 31 20 32 32 12 33 33 23 34 34 23 35 35 15 36 36 4 14 14 20 37 37 25 38 39 38 39 39 40 41 42 41 42 42 118.5998 118.1207 121.1564 119.8083 119.0352 118.4171 118.3943 119.8627 122.2268 117.9104 116.8694 118.441 124.6891 113.8003 132.3089 113.8885 120.4799 120.1198 119.4003 121.9625 116.846 121.1914 101.3312 108.1525 108.2119 113.6457 114.0761 110.7225 112.3373 109.5612 111.4751 109.5548 109.5476 104.0317 119.9407 115.8913 124.168 120.0845 120.0402 119.8684 120.1233 119.906 119.9705 123.0798 119.8488 117.0712 120.3623 119.6813 119.9563 120.3218 119.7475 119.9305 122.7035 114.9131 122.3834 122.8711 108.2412 128.8739 119.7069 120.1282 120.1647 109.8842 108.4294 100.5537 112.7694 113.3918 111.0327 111.4737 111.6765 111.2707 107.6986 107.3399 107.1497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 24 24 22 22 22 12 12 15 15 10 10 15 15 10 10 12 12 12 12 9 9 21 21 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 17 17 8 8 16 16 5 5 6 6 1 1 1 26 26 26 27 27 27 13 13 28 28 29 29 5 5 30 30 11 11 31 31 11 11 32 32 16 16 34 34 17 17 35 35 3 3 3 38 38 38 39 39 39 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 9 9 13 13 13 22 22 24 24 24 10 10 10 10 12 12 12 12 15 15 15 15 9 9 12 12 18 18 21 21 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 6 8 14 26 27 4 14 25 38 39 2 8 2 8 6 18 6 18 21 30 21 30 1 8 5 18 12 33 15 36 1 6 1 6 2 5 2 5 16 17 16 17 19 31 19 31 20 32 20 32 7 33 7 33 22 28 29 22 28 29 22 28 29 3 4 3 4 3 4 7 36 7 36 23 34 23 34 23 35 23 35 20 37 20 37 19 37 19 37 40 41 42 40 41 42 40 41 42 0.7609 -178.9971 178.543 58.7956 -61.1967 -1.9421 179.2994 -76.3938 47.2708 163.8154 178.1044 -1.4149 -1.7905 178.6902 0.2599 -179.6557 -179.8444 0.2399 179.7154 -0.254 -0.1817 179.8488 179.1759 -1.0829 0.9953 -179.0927 -0.0234 179.8467 0.0939 -179.8772 179.5594 -0.1781 -0.5663 179.6962 -178.0659 1.3394 2.0544 -178.5403 140.5701 -39.3849 -39.5532 140.4918 -179.6575 1.2944 0.2978 -178.7503 179.6427 -0.2236 -0.3128 179.8209 -0.1432 179.9834 179.9405 0.0671 108.4392 -13.5679 -128.1686 -135.801 102.1919 -12.4088 -7.5788 -129.5859 115.8135 -168.2275 13.112 -46.2168 135.1227 67.3083 -111.3523 0.0096 179.9785 179.9763 -0.0548 -0.0562 -179.9131 178.9935 -0.8633 0.0862 179.9058 179.9524 -0.228 -0.1724 -179.9737 179.6841 -0.1172 0.1574 179.9585 -179.6619 0.1393 -171.4028 -50.8785 68.807 67.506 -171.9696 -52.2841 -59.7697 60.7546 -179.5599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 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= 17020 NPrTT= 88147 LenC2= 14056 LenP2D= 43417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00399 0.00483 0.00595 0.00842 0.00902 0.01180 0.01286 0.01574 0.01608 0.01679 0.01710 0.01865 0.01890 0.01968 0.02039 0.02066 0.02082 0.02097 0.02109 0.02114 0.02124 0.02127 0.02149 0.02173 0.02244 0.02331 0.02916 0.03233 0.04064 0.04404 0.04461 0.05169 0.05397 0.05581 0.05652 0.05767 0.05989 0.06200 0.09459 0.10936 0.11645 0.13169 0.13331 0.13780 0.15015 0.15822 0.15975 0.16000 0.16000 0.16002 0.16010 0.16028 0.16050 0.16062 0.16156 0.20481 0.21794 0.21987 0.22025 0.22139 0.22680 0.23044 0.23501 0.23757 0.24471 0.24881 0.24968 0.25003 0.25062 0.25301 0.25473 0.26761 0.28009 0.30066 0.30770 0.31282 0.31502 0.32208 0.32441 0.32839 0.33059 0.33190 0.33297 0.33329 0.33455 0.33578 0.33587 0.33939 0.34059 0.34110 0.34297 0.34658 0.34899 0.34911 0.34970 0.35145 0.35648 0.36510 0.37900 0.39183 0.40135 0.41445 0.42062 0.42488 0.44381 0.44939 0.45191 0.45857 0.45970 0.47513 0.48713 0.49025 0.49573 0.54401 0.55918 0.56471 0.61087 0.88378 0.99789 RFO step: Lambda=-2.31095614D-08. 1 2 0.00085314 0.00000045 0.00000027 0.00000001 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 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 2.60652 2.81438 2.39357 2.63205 2.83202 2.36644 2.81288 2.66368 2.63262 2.58401 2.53780 2.53059 2.63644 2.69398 2.74222 2.81130 2.69254 2.69394 2.72821 2.88190 2.08507 2.08429 2.87907 2.08455 2.09355 2.61614 2.06400 2.66530 2.06434 2.66417 2.06614 2.06741 2.67125 2.07063 2.67266 2.07117 2.06339 2.07105 2.89277 2.08697 2.08156 2.08968 2.08564 2.08398 2.05766 2.03701 2.12715 2.06023 2.09578 2.06358 2.03976 2.05705 2.14815 2.07798 2.03389 2.05532 2.19370 2.03834 2.24865 1.99606 2.10546 2.11399 2.06345 2.12705 2.03044 2.12567 1.84284 1.90515 1.89946 1.95078 1.95611 1.90747 1.96580 1.93892 1.90297 1.90637 1.88288 1.86323 2.08802 2.00280 2.19237 2.10814 2.08544 2.08954 2.10725 2.08859 2.08731 2.16981 2.06942 2.04396 2.10228 2.08518 2.09569 2.10310 2.08599 2.09409 2.14256 2.03259 2.10804 2.16102 1.92119 2.20062 2.08199 2.10058 2.10060 1.93375 1.89407 1.80432 1.94362 1.95753 1.92498 1.91266 1.93508 1.93215 1.89067 1.88799 1.90421 -0.05607 3.10924 -3.13410 1.04942 -1.03113 -0.00648 -3.12127 -1.47593 0.66311 2.70703 3.12800 -0.02952 -0.02078 3.10490 -0.01366 3.13416 3.13526 -0.00011 -3.13185 0.00781 0.00269 -3.14083 -3.10230 0.01344 0.02301 -3.12514 0.00044 3.14104 0.00235 -3.14018 3.05773 -0.05773 -0.08018 3.08755 -3.09925 0.06059 0.03881 -3.08453 2.51284 -0.65502 -0.62502 2.49030 3.13365 0.00441 0.01757 -3.11166 -3.12142 0.01103 -0.00548 3.12697 -0.00151 3.14106 -3.13689 0.00569 1.22711 -0.91794 -2.96663 -2.98659 1.15154 -0.89714 -0.83839 -2.98344 1.25106 -2.85614 0.31301 -0.69297 2.47617 1.32601 -1.78803 -0.00395 3.13862 3.13980 -0.00081 -0.01646 3.13396 3.11275 -0.02002 -0.00786 3.12931 -3.14032 -0.00314 0.00284 -3.13251 3.13555 0.00020 0.00924 -3.13859 -3.12791 0.00744 -3.03865 -0.95246 1.16348 1.13458 -3.06242 -0.94647 -1.03227 1.05391 -3.11333 0.00000 0.00000 0.00001 0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 0.00022 0.00031 0.00025 0.00033 0.00027 0.00035 0.00003 0.00004 0.00001 0.00002 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00007 -0.00006 0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00006 -0.00002 -0.00038 -0.00039 -0.00035 -0.00031 -0.00031 -0.00027 -0.00034 -0.00034 -0.00030 -0.00003 0.00000 0.00000 0.00011 -0.00001 0.00002 0.00008 -0.00003 0.00001 0.00005 0.00000 -0.00003 0.00004 -0.00002 -0.00005 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00010 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00005 -0.00007 0.00002 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00007 -0.00004 -0.00001 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00006 0.00002 -0.00003 0.00003 0.00001 0.00003 0.00015 0.00027 -0.00014 -0.00018 -0.00017 -0.00010 -0.00004 0.00010 0.00005 0.00008 -0.00002 0.00000 0.00002 0.00004 0.00009 0.00003 0.00005 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00004 -0.00009 -0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00005 0.00017 0.00000 0.00013 -0.00010 -0.00012 -0.00005 -0.00007 -0.00016 -0.00002 -0.00020 -0.00007 0.00005 0.00005 -0.00008 -0.00009 -0.00007 -0.00002 0.00007 0.00012 0.00001 0.00003 -0.00005 -0.00002 -0.00006 -0.00008 -0.00016 -0.00002 -0.00003 -0.00012 -0.00007 -0.00009 -0.00017 0.00102 0.00108 0.00108 0.00114 0.00112 0.00118 0.00001 0.00003 0.00001 0.00003 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00000 0.00005 0.00002 -0.00004 -0.00001 -0.00007 -0.00003 -0.00027 -0.00026 -0.00023 -0.00025 -0.00024 -0.00021 -0.00025 -0.00024 -0.00020 2.60648 2.81439 2.39357 2.63215 2.83201 2.36646 2.81297 2.66365 2.63263 2.58407 2.53779 2.53056 2.63648 2.69396 2.74217 2.81131 2.69252 2.69391 2.72825 2.88189 2.08508 2.08430 2.87904 2.08454 2.09356 2.61612 2.06400 2.66531 2.06434 2.66417 2.06614 2.06743 2.67125 2.07063 2.67264 2.07117 2.06339 2.07104 2.89279 2.08696 2.08158 2.08967 2.08562 2.08398 2.05777 2.03704 2.12712 2.06026 2.09578 2.06358 2.03977 2.05710 2.14808 2.07800 2.03394 2.05530 2.19367 2.03836 2.24864 1.99605 2.10548 2.11397 2.06345 2.12708 2.03044 2.12564 1.84284 1.90518 1.89949 1.95080 1.95608 1.90744 1.96576 1.93899 1.90293 1.90636 1.88284 1.86329 2.08802 2.00279 2.19237 2.10814 2.08545 2.08952 2.10725 2.08860 2.08730 2.16980 2.06942 2.04397 2.10228 2.08518 2.09569 2.10309 2.08599 2.09410 2.14255 2.03256 2.10808 2.16100 1.92119 2.20064 2.08199 2.10058 2.10059 1.93374 1.89409 1.80434 1.94357 1.95754 1.92500 1.91260 1.93509 1.93212 1.89069 1.88800 1.90424 -0.05592 3.10951 -3.13425 1.04924 -1.03131 -0.00658 -3.12132 -1.47583 0.66316 2.70711 3.12798 -0.02951 -0.02076 3.10494 -0.01357 3.13419 3.13531 -0.00012 -3.13189 0.00777 0.00269 -3.14083 -3.10227 0.01336 0.02296 -3.12513 0.00044 3.14101 0.00233 -3.14021 3.05778 -0.05756 -0.08018 3.08767 -3.09934 0.06047 0.03876 -3.08461 2.51269 -0.65503 -0.62523 2.49024 3.13370 0.00446 0.01749 -3.11175 -3.12149 0.01101 -0.00541 3.12709 -0.00150 3.14109 -3.13694 0.00566 1.22705 -0.91802 -2.96679 -2.98661 1.15151 -0.89726 -0.83846 -2.98352 1.25089 -2.85512 0.31409 -0.69190 2.47731 1.32713 -1.78685 -0.00393 3.13865 3.13982 -0.00079 -0.01643 3.13397 3.11279 -0.02001 -0.00787 3.12933 -3.14037 -0.00318 0.00287 -3.13252 3.13561 0.00022 0.00920 -3.13860 -3.12798 0.00741 -3.03892 -0.95272 1.16326 1.13433 -3.06266 -0.94668 -1.03252 1.05367 -3.11353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.004009 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.890173e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 23 24 24 24 25 25 25 9 13 10 22 24 22 10 12 15 9 12 18 21 9 10 11 16 17 18 14 26 27 22 28 29 21 30 19 31 20 32 33 23 34 23 35 36 37 25 38 39 40 41 42 1.3793 1.4893 1.2666 1.3928 1.4986 1.2523 1.4885 1.4096 1.3931 1.3674 1.3429 1.3391 1.3951 1.4256 1.4511 1.4877 1.4248 1.4256 1.4437 1.525 1.1034 1.103 1.5235 1.1031 1.1079 1.3844 1.0922 1.4104 1.0924 1.4098 1.0934 1.094 1.4136 1.0957 1.4143 1.096 1.0919 1.096 1.5308 1.1044 1.1015 1.1058 1.1037 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 22 10 10 12 9 18 9 9 10 1 1 6 2 2 5 8 8 16 5 5 6 1 1 1 14 14 26 13 13 13 22 22 28 5 5 21 11 11 19 11 11 20 7 7 12 16 16 23 17 17 23 7 7 15 3 3 4 19 19 20 3 3 3 25 25 38 24 24 24 40 40 41 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 24 12 15 15 12 21 10 11 11 6 8 8 5 8 8 16 17 17 6 18 18 14 26 27 26 27 27 22 28 29 28 29 29 21 30 30 19 31 31 20 32 32 12 33 33 23 34 34 23 35 35 15 36 36 4 14 14 20 37 37 25 38 39 38 39 39 40 41 42 41 42 42 117.8953 116.7121 121.8768 118.0428 120.0791 118.2347 116.8699 117.8606 123.0798 119.0593 116.5336 117.7609 125.6898 116.7883 128.8383 114.3659 120.634 121.1226 118.2268 121.8712 116.3357 121.7921 105.5871 109.1571 108.8313 111.7715 112.077 109.2899 112.632 111.0919 109.0321 109.2269 107.8811 106.7554 119.6345 114.7521 125.6133 120.7877 119.4868 119.7217 120.7364 119.6675 119.594 124.3208 118.5689 117.1103 120.452 119.472 120.0741 120.4988 119.5182 119.9826 122.7597 116.4586 120.7817 123.8175 110.0763 126.0864 119.2892 120.3543 120.3555 110.796 108.5225 103.3798 111.361 112.1582 110.2933 109.5871 110.8716 110.704 108.3273 108.174 109.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 24 24 22 22 22 12 12 15 15 10 10 15 15 10 10 12 12 12 12 9 9 21 21 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 17 17 8 8 16 16 5 5 6 6 1 1 1 26 26 26 27 27 27 13 13 28 28 29 29 5 5 30 30 11 11 31 31 11 11 32 32 16 16 34 34 17 17 35 35 3 3 3 38 38 38 39 39 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 9 9 13 13 13 22 22 24 24 24 10 10 10 10 12 12 12 12 15 15 15 15 9 9 12 12 18 18 21 21 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 6 8 14 26 27 4 14 25 38 39 2 8 2 8 6 18 6 18 21 30 21 30 1 8 5 18 12 33 15 36 1 6 1 6 2 5 2 5 16 17 16 17 19 31 19 31 20 32 20 32 7 33 7 33 22 28 29 22 28 29 22 28 29 3 4 3 4 3 4 7 36 7 36 23 34 23 34 23 35 23 35 20 37 20 37 19 37 19 37 40 41 42 40 41 42 40 41 -3.2128 178.1464 -179.5709 60.1274 -59.0796 -0.3712 -178.8359 -84.5648 37.9931 155.1011 179.221 -1.6912 -1.1904 177.8974 -0.7825 179.5741 179.6371 -0.0063 -179.4419 0.4474 0.1544 -179.9563 -177.7489 0.7702 1.3185 -179.0575 0.025 179.9681 0.1346 -179.9191 175.1952 -3.3076 -4.5938 176.9035 -177.5739 3.4715 2.2238 -176.7308 143.9753 -37.5296 -35.8113 142.6838 179.5448 0.2528 1.007 -178.285 -178.8444 0.6317 -0.3141 179.162 -0.0866 179.9695 -179.7304 0.3258 70.3081 -52.5943 -169.9753 -171.1192 65.9784 -51.4026 -48.036 -170.9384 71.6806 -163.6445 17.9339 -39.7045 141.874 75.9748 -102.4468 -0.2261 179.8297 179.8976 -0.0466 -0.943 179.5627 178.3473 -1.147 -0.4503 179.2964 -179.9268 -0.1801 0.1626 -179.4798 179.6539 0.0115 0.5296 -179.828 -179.2159 0.4265 -174.1016 -54.5719 66.6628 65.0066 -175.4637 -54.229 -59.1448 60.3848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2102999999998 AuxInfo=1/0/N:25,24,23,19,20,16,17,14,21,15,13,18,11,12,22,8,9,10,7,6,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1/rA:42OO1OO1NN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s2s5s8;s8;s5s6;s1;s13;s5;s11;s11;s7s12;s16;s17;s7s15;s3s4s14;s19s20;s3;s24;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763294 0.000000 4.271076 8.798599 0.000000 3.779040 8.138441 2.267224 0.000000 4.093908 2.283050 8.256311 7.154718 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11.076699 2.592176 7.065823 1.104378 2.189639 6.049103 4.994048 4.493592 4.298651 10.882298 8.948019 4.729013 9.199604 9.099179 5.024473 12.126925 7.448295 0.000000 6.049814 10.227405 2.055052 3.773588 10.003265 8.156159 11.738954 7.935912 7.341485 9.360534 7.401178 9.434591 5.757148 4.415177 11.373276 8.366022 6.163960 10.459045 8.274230 6.052056 12.141447 3.282924 7.199572 1.101513 2.197404 6.598358 5.985472 4.472049 4.576957 11.837473 9.347316 5.515914 10.259122 9.200782 5.291756 13.214689 7.418785 1.810192 0.000000 6.305900 9.502847 3.445901 4.156924 9.750258 8.379496 11.825273 7.542743 7.355646 8.870198 6.706844 9.491992 6.540367 5.573286 11.038104 7.520208 5.296221 10.666714 7.173794 4.801311 11.975141 4.205009 5.893409 2.168200 1.105810 7.551408 6.679113 5.621143 6.142703 11.308400 8.594240 4.814113 10.694207 8.057372 3.785962 12.989462 5.927073 2.558334 2.530653 0.000000 5.309864 8.622621 2.717275 3.988737 8.938849 7.567437 11.142718 6.593355 6.439593 7.985216 5.673680 8.715084 5.672364 4.641773 10.267541 6.377344 4.361710 9.964660 6.015651 3.827502 11.258821 3.600453 4.816703 2.182946 1.103672 6.575363 6.088958 4.384319 5.322800 10.523141 7.425015 4.074641 10.033035 6.870783 2.979112 12.293011 4.907564 3.106037 2.556847 1.791211 0.000000 4.648440 7.773172 2.810321 2.854437 7.963449 6.660778 10.073736 5.780897 5.612305 7.100386 5.026346 7.734580 5.058397 4.360084 9.249555 5.972652 3.626777 8.938020 5.841922 3.416852 10.192371 3.047324 4.708196 2.180168 1.102796 6.104871 5.191546 4.482146 5.139154 9.532254 7.020525 3.042157 9.027456 6.827213 2.575230 11.205375 5.030832 2.505516 3.109062 1.788770 1.797473 0.000000 0.3236254 0.1376174 0.1013808 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= 270 270 270 270 270 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 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= 17020 NPrTT= 88147 LenC2= 14252 LenP2D= 44177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.85D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1159.31634646142 -1159.40478606748 -0.088439606063 -1159.54424804003 -0.139461972551 -1156.91750220867 2.626745831360 -1159.50879320383 -2.591290995154 -1159.63994324068 -0.131150036854 -1159.74292867884 -0.102985438161 -1159.77163501145 -0.028706332605 -1159.77518179896 -0.003546787511 -1159.77577715695 -0.000595357996 -1159.77580885467 -0.000031697712 -1159.77581734505 -0.000008490381 -1159.77559250528 0.000224839770 -1159.77559215987 0.000000345409 -1159.77559309981 -0.000000939943 -1159.77559351545 -0.000000415642 -1159.77559358733 -0.000000071874 -1159.77559359217 -0.000000004844 -1159.77559359270 -0.000000000525 -1159.77559359272 -0.000000000023 -1159.77559359278 -0.000000000060 -1159.77559359 21 1.155348147615e+03 -6.868135257323e+03 2.472217774182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.41963657e-01 4.92591311e-01 -3.55844726e-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 8 8 8 7 7 7 6 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 -0.007063162 0.001024313 -0.002361084 0.022541132 -0.079065524 -0.016945620 -0.004588012 -0.003621115 -0.018968051 0.021446328 0.014042005 0.065006712 0.005891339 0.013527220 0.006854469 -0.009966282 -0.003219022 -0.003442004 0.021651140 -0.001647372 0.006399904 -0.000954393 -0.011474555 -0.003051324 0.028618537 0.013794327 0.014948035 -0.002440889 0.068227440 0.017242127 0.005641721 0.007322947 0.003482577 0.005412352 0.004598196 0.002638813 0.002096574 -0.003597237 -0.003165002 0.000170077 0.001906096 -0.014209702 -0.013235857 -0.013819962 -0.008391536 0.008065982 -0.003035180 -0.003399186 -0.006126152 0.002520514 0.004921160 -0.028735459 -0.001842956 -0.009810295 0.003063070 -0.006269585 -0.007369561 -0.008742646 0.001143347 0.004401226 0.008705864 0.008747736 0.005461539 -0.014026356 -0.008759253 -0.054158944 -0.006470529 -0.006359418 -0.004284850 -0.008059752 0.005580518 -0.005308184 0.001406713 -0.007413047 0.008946649 0.000034589 0.001564658 0.002525915 -0.001728235 0.003557361 -0.004203935 0.002697799 0.009181625 0.007889999 -0.001223926 -0.000439838 0.005335028 -0.004030351 0.005992106 0.000325698 0.001704020 0.000108928 -0.000482794 -0.000659408 0.000338063 0.001510826 0.000918627 -0.004560851 -0.001063093 0.001215816 -0.002992925 -0.003360298 -0.004814296 0.000068600 0.001898655 -0.003189147 -0.002210413 -0.001628924 -0.004060036 -0.003673253 -0.002250307 -0.002593632 -0.000495512 0.001945483 -0.002852729 0.000418932 0.007348805 -0.005255441 0.001084865 0.002455208 -0.001660331 -0.002041009 -0.004719078 0.001195342 0.001788231 0.001034942 0.079065524 0.014369674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.79754600907 -1159.79756194223 -0.000015933159 -1159.79756190830 0.000000033938 -1159.79756199714 -0.000000088849 -1159.79756204289 -0.000000045741 -1159.79756204712 -0.000000004234 -1159.79756204737 -0.000000000252 -1159.79756204743 -0.000000000061 -1159.79756204738 0.000000000051 -1159.79756205 9 1.154407747572e+03 -6.902785692827e+03 2.490188870404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.812687 -18.811590 -18.768330 -18.749258 -14.104342 -14.037523 -14.022206 -10.037299 -10.021384 -10.020480 -10.017301 -9.979566 -9.971469 -9.967403 -9.964267 -9.962801 -9.939076 -9.929506 -9.919778 -9.903084 -9.901119 -9.899987 -9.899761 -9.899386 -9.898123 -1.013895 -1.002410 -0.980852 -0.937894 -0.936898 -0.888163 -0.860956 -0.779078 -0.751975 -0.731915 -0.729017 -0.702218 -0.680523 -0.668964 -0.642330 -0.635025 -0.621832 -0.596189 -0.575543 -0.548270 -0.544519 -0.520354 -0.516405 -0.503318 -0.495226 -0.475454 -0.470979 -0.463405 -0.448587 -0.441276 -0.438221 -0.430778 -0.423574 -0.414108 -0.412011 -0.394741 -0.389226 -0.387322 -0.382248 -0.375102 -0.371436 -0.368651 -0.365364 -0.360158 -0.354767 -0.349142 -0.336886 -0.327905 -0.325912 -0.315520 -0.312732 -0.302889 -0.299989 -0.295905 -0.293139 -0.263524 -0.259473 -0.243522 -0.236627 -0.233325 -0.232234 -0.229760 -0.217352 -0.192821 -0.120826 -0.090242 -0.052885 -0.043254 -0.034688 -0.029016 0.019942 0.040190 0.045795 0.064776 0.072444 0.074912 0.078772 0.090489 0.095409 0.108306 0.112312 0.118877 0.122378 0.125879 0.132137 0.133816 0.141687 0.150234 0.151284 0.154938 0.156752 0.159571 0.162759 0.169525 0.175998 0.177273 0.180217 0.188244 0.189988 0.193924 0.200130 0.206364 0.214252 0.215416 0.226347 0.229139 0.237106 0.241281 0.246933 0.251205 0.258896 0.263137 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85931 0.94672 0.90427 1.11972 1.04703 1.26481 0.30772 0.23191 0.44643 1.13251 0.85918 0.97080 0.86981 1.26073 1.04234 1.07744 0.42326 0.23813 0.39450 1.13242 0.85926 0.95247 0.89841 0.98958 1.22883 1.19316 0.15801 0.44867 0.40133 1.13253 0.85915 0.97528 0.86039 1.28393 1.03990 1.05308 0.44289 0.36714 0.23734 1.15931 0.83085 0.84112 0.72521 1.00413 0.99995 1.05807 0.15684 0.08626 0.38533 1.15960 0.83039 0.87420 0.74108 0.91802 1.12764 0.93178 -0.09466 0.28446 0.28732 1.15985 0.83024 0.89934 0.75235 1.05760 1.00411 0.83403 0.10872 0.05080 0.28098 1.17424 0.81385 0.73689 0.52259 0.89675 0.88674 0.84748 -0.02061 -0.05359 0.27159 1.17441 0.81386 0.77710 0.31378 0.79832 0.91627 0.80769 0.01503 0.08575 0.17468 1.17451 0.81383 0.78125 0.26599 0.87615 0.83136 0.78647 0.06069 0.05389 0.16527 1.17435 0.81386 0.75060 0.46538 0.89635 0.86539 0.83875 -0.15847 -0.02325 0.01217 1.17438 0.81421 0.78104 0.25886 0.92343 0.82467 0.82235 0.00049 0.05824 0.16664 1.17442 0.81414 0.74988 0.61880 0.91641 0.68109 0.98285 0.07888 0.04282 0.18358 1.17420 0.81413 0.72535 0.66617 0.85966 0.92567 0.91734 0.07356 0.18602 0.18478 1.17440 0.81418 0.77423 0.42346 0.81897 0.98451 0.78347 0.01194 0.09992 0.18211 1.17440 0.81398 0.75510 0.56711 0.94677 0.84447 0.81500 0.15603 0.11779 0.17271 1.17439 0.81393 0.75456 0.56885 0.89720 0.87822 0.83184 0.04850 0.16014 0.23371 1.17441 0.81411 0.77222 0.51131 0.86179 0.96317 0.76487 0.12267 0.17916 0.19925 1.17441 0.81413 0.75408 0.52817 0.90447 0.86804 0.83548 -0.02506 0.18909 0.20096 1.17440 0.81410 0.75400 0.52601 0.92386 0.85515 0.83004 0.14468 0.06429 0.14380 1.17436 0.81424 0.76090 0.51633 0.96159 0.84664 0.79582 0.16308 0.06033 0.21759 1.17467 0.81400 0.80855 0.24198 0.82206 0.74834 0.85477 0.03233 0.14371 0.07645 1.17443 0.81414 0.75560 0.53861 0.91815 0.85918 0.82190 0.09051 0.14254 0.13603 1.17445 0.81419 0.75092 0.60868 0.79217 0.89005 0.88963 0.11776 0.08445 0.14654 1.17422 0.81440 0.72738 0.67964 0.93296 0.85363 0.93322 0.21984 0.10324 0.22023 0.51256 0.25437 0.50872 0.24283 0.50379 0.23020 0.50337 0.25655 0.49961 0.20464 0.51305 0.22077 0.51441 0.22677 0.51029 0.22147 0.51621 0.25824 0.51708 0.26435 0.51217 0.23703 0.51623 0.25705 0.51048 0.25545 0.51584 0.25885 0.50686 0.27434 0.50799 0.26137 0.50922 0.24337 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 O O O N N N C 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 -0.260261 -0.268696 -0.262146 -0.251626 -0.247067 -0.059840 0.021973 -0.075929 0.123115 0.190587 0.364879 0.175688 -0.242879 -0.526884 -0.067189 -0.363356 -0.361340 -0.362952 -0.243774 -0.230326 -0.310876 0.283131 -0.251081 -0.268847 -0.658774 0.233067 0.248448 0.266016 0.240083 0.295751 0.266174 0.258823 0.268234 0.225552 0.218564 0.250802 0.226721 0.234071 0.225312 0.218803 0.230643 0.247408 0.00000 -8.88596983e-01 9.17113513e-01 -3.29284536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2586 2.3311 -0.8370 3.3520 -122.9828 -142.3866 -149.0976 -4.4240 -2.5115 -1.0659 15.1729 -4.2309 -10.9420 -4.4240 -2.5115 -1.0659 -123.3041 61.6342 20.2540 -45.2509 -48.3358 25.4488 2.7120 -13.0635 -13.2311 -20.3944 -8276.3120 -3450.8461 -899.7960 -197.1711 -394.5535 353.1783 -432.1237 -168.5065 -526.1867 -2154.7636 -1740.8314 -690.0628 -207.6151 -22.3543 97.0291 0 -1159.797562 5.061E-9 1.121E-5 11.2806434,-3.1455696,-8.1350739,-3.2891358,-1.8672077,-0.7924385 C01 [X(C18H17N3O4)] -0.888597 0.9171135 -0.3292845 @ 0.000009200 -0.000001717 0.000006498 0.000002770 -0.000012358 -0.000001472 -0.000042712 -0.000004425 -0.000010273 -0.000000687 -0.000004382 0.000023243 0.000011757 0.000014903 0.000008359 0.000018114 0.000012535 0.000007317 -0.000010236 0.000015937 0.000001578 0.000037490 -0.000002610 -0.000000427 -0.000030930 -0.000013106 -0.000012012 -0.000038437 0.000014998 -0.000005453 -0.000015035 -0.000011347 0.000001941 -0.000000778 -0.000023933 -0.000004227 -0.000018770 -0.000011556 -0.000005423 0.000001859 -0.000003712 -0.000000260 0.000010903 0.000010612 0.000001646 0.000000552 0.000010011 0.000000375 0.000017308 0.000005218 -0.000001393 0.000008931 0.000008318 0.000001621 -0.000000397 -0.000003619 -0.000003005 -0.000003272 -0.000003884 -0.000002778 -0.000003276 -0.000020621 -0.000006419 0.000056931 0.000009005 -0.000008778 0.000001327 0.000002379 0.000001755 -0.000002338 0.000005960 0.000006968 0.000003428 -0.000019323 -0.000009527 0.000001572 0.000004128 0.000002930 -0.000000232 0.000004796 0.000001467 -0.000007515 -0.000001661 0.000002173 -0.000001655 0.000002751 0.000004800 -0.000000921 0.000001237 -0.000000798 -0.000002637 0.000000547 -0.000002260 -0.000001430 0.000000974 -0.000002622 0.000000860 0.000004945 0.000001664 0.000000652 0.000002786 -0.000000286 0.000000124 0.000000106 -0.000000162 0.000002220 0.000006319 -0.000000293 0.000002831 0.000001409 0.000001202 -0.000002719 -0.000008131 -0.000001858 -0.000005074 0.000000432 -0.000004223 0.000003390 0.000002919 0.000003445 -0.000003194 0.000000483 0.000006681 0.000000028 0.000002675 -0.000001714 322.2102999999998 AuxInfo=1/0/N:25,24,23,19,20,16,17,14,21,15,13,18,11,12,22,8,9,10,7,6,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1/rA:42OO1OO1NN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s2s5s8;s8;s5s6;s1;s13;s5;s11;s11;s7s12;s16;s17;s7s15;s3s4s14;s19s20;s3;s24;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210531 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 0 1 AuxInfo=1/0/N:25,24,23,19,20,16,17,14,21,15,13,18,11,12,22,8,9,10,7,6,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1/rA:42OO1OO1NN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s2s5s8;s8;s5s6;s1;s13;s5;s11;s11;s7s12;s16;s17;s7s15;s3s4s14;s19s20;s3;s24;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4720.inp" -scrdir="/scratch/" chk=000210531-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 000210531 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 16 16 16 14 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 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 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| 0.000134 0.000037 0.090363 0.026710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.386634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.3915180026 284 668 284 89 89 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 0 322.2102999999998 AuxInfo=1/0/N:25,24,23,19,20,16,17,14,21,15,13,18,11,12,22,8,9,10,7,6,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1/rA:42OO1OO1NN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s2s5s8;s8;s5s6;s1;s13;s5;s11;s11;s7s12;s16;s17;s7s15;s3s4s14;s19s20;s3;s24;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.840099 0.000000 4.073693 8.522563 0.000000 3.208669 7.335661 2.334428 0.000000 4.112148 2.349358 8.113168 6.670549 0.000000 2.336102 4.166284 6.180862 4.798428 2.406109 0.000000 5.990546 4.989708 9.799768 8.170190 2.828442 3.673865 0.000000 2.401368 2.452638 6.136267 5.040657 2.470568 2.485273 5.119161 0.000000 1.379309 3.677542 5.406737 4.221579 2.734254 1.367399 4.787297 1.425592 0.000000 3.714552 1.266626 7.563043 6.314185 1.488514 2.907396 4.316110 1.451121 2.464054 0.000000 2.881846 2.984903 5.806381 5.055835 3.849967 3.842537 6.581671 1.487673 2.561366 2.532990 0.000000 3.563586 3.644010 7.484452 5.994723 1.409557 1.342945 2.461233 2.834567 2.326106 2.533488 4.320842 0.000000 1.489308 6.128316 3.731865 2.899292 4.963337 2.689487 6.226103 3.761822 2.458188 4.921445 4.369140 4.030587 0.000000 2.400909 7.237908 2.391225 2.477261 6.362666 4.183989 7.750600 4.792275 3.701245 6.111023 4.991047 5.526411 1.525039 0.000000 5.504418 2.716236 9.497345 7.984747 1.393124 3.665846 2.439929 3.745261 4.126991 2.471088 4.997976 2.428174 6.304199 7.732205 0.000000 4.155275 2.919320 6.884331 6.388417 4.473942 4.964605 7.285242 2.530513 3.774858 3.017881 1.424832 5.228419 5.635951 6.181911 5.385617 0.000000 2.862980 4.274079 4.757600 4.100480 4.937854 4.429876 7.521170 2.537275 3.101569 3.760526 1.425569 5.167135 4.205328 4.471117 6.152073 2.446171 0.000000 4.771287 4.772017 8.506322 6.929306 2.424191 2.435300 1.339130 4.276742 3.671267 3.819189 5.763070 1.443709 4.902746 6.426797 2.749675 6.636994 6.579037 0.000000 5.085330 4.167596 7.063634 6.866994 5.865626 6.241444 8.684595 3.827062 4.970731 4.395061 2.465094 6.600308 6.531046 6.803673 6.744735 1.410417 2.821440 8.021274 0.000000 4.104933 5.200120 5.027386 4.820534 6.223256 5.827080 8.880785 3.830624 4.483586 4.930314 2.464588 6.551070 5.354153 5.309509 7.365994 2.820350 1.409816 7.972458 2.440191 0.000000 6.273850 4.100601 10.228904 8.621788 2.400968 4.126821 1.395145 4.871134 4.940616 3.748304 6.227864 2.784177 6.810897 8.310276 1.384399 6.714371 7.308896 2.329913 8.090857 8.586084 0.000000 2.997238 7.562344 1.392819 1.252266 6.924053 4.916798 8.480495 5.147602 4.265624 6.518607 5.088117 6.214970 2.536745 1.523536 8.293661 6.329117 4.188852 7.187246 6.760152 4.826986 8.955072 0.000000 5.074742 5.168001 6.237753 6.201709 6.624524 6.613787 9.407141 4.343792 5.267045 5.197212 2.856223 7.175954 6.420843 6.433136 7.632090 2.451191 2.451887 8.617592 1.413564 1.414307 8.940795 6.116535 0.000000 5.172154 9.247751 1.498637 2.779479 9.022444 7.240758 10.791710 6.977187 6.408697 8.381284 6.477124 8.487863 4.982052 3.791502 10.378777 7.513330 5.222735 9.534362 7.503315 5.220718 11.158147 2.462195 6.462167 0.000000 5.264425 8.693525 2.493638 3.330925 8.848449 7.400627 10.916735 6.624248 6.369332 7.995876 5.847115 8.549137 5.500389 4.523966 10.168258 6.723305 4.474247 9.733345 6.497734 4.139269 11.093634 3.221485 5.312135 1.530789 0.000000 2.124612 6.304369 4.566240 3.966570 4.922282 2.622661 5.882351 4.093622 2.745956 5.079832 4.881144 3.870901 1.103374 2.188929 6.191443 6.026973 4.972766 4.566708 7.017364 6.144214 6.568558 3.496838 7.077587 5.915902 6.491274 0.000000 2.120141 6.319005 4.086786 2.653051 4.951471 2.650911 5.931695 4.065065 2.733371 5.089724 4.807877 3.906294 1.102960 2.192413 6.227571 6.167398 4.587895 4.614006 7.105237 5.794177 6.612817 2.734954 6.955785 5.143156 5.722535 1.799446 0.000000 2.591518 7.228523 2.508474 3.264163 6.594080 4.591999 8.191144 4.825494 3.920200 6.183100 4.824862 5.898541 2.180217 1.103097 7.970406 5.839169 4.354648 6.898377 6.350414 5.033132 8.647463 2.155194 6.003490 3.973635 4.533667 2.585599 3.104997 0.000000 3.367737 8.188090 2.763789 3.059803 7.111758 4.803238 8.180118 5.766184 4.567274 7.018903 6.068156 6.128543 2.157542 1.107857 8.443997 7.251284 5.577064 6.842034 7.887824 6.394827 8.885399 2.141261 7.516432 4.142996 5.156019 2.465242 2.600490 1.774482 0.000000 6.069794 2.271091 10.018543 8.564237 2.099502 4.503589 3.457026 4.004538 4.706788 2.570474 5.024235 3.380671 7.038463 8.396078 1.092221 5.151826 6.251299 3.840450 6.430920 7.334435 2.206921 8.880073 7.422850 10.833599 10.476951 6.993573 7.025560 8.552879 9.186382 0.000000 4.672219 2.361065 7.773396 7.211148 4.130286 5.041939 6.885251 2.740427 4.042914 2.737158 2.180772 5.064080 6.117147 6.825620 4.845530 1.092401 3.438334 6.391329 2.170341 3.912513 6.185621 7.140516 3.437526 8.495761 7.773974 6.345690 6.647849 6.480777 7.851442 4.494636 0.000000 2.384228 4.791170 4.043316 3.055701 4.986876 4.062024 7.326631 2.754769 2.849072 4.059797 2.184178 4.954202 3.514807 3.758683 6.266616 3.440435 1.093355 6.287142 3.914749 2.169211 7.291155 3.306102 3.438305 4.502585 3.954676 4.427104 3.739313 3.874774 4.835871 6.524683 4.347628 0.000000 4.876325 5.745125 8.314438 6.760294 3.405443 2.655081 2.095563 4.903131 4.015285 4.697208 6.363139 2.172723 4.669384 6.156826 3.843568 7.350338 7.028838 1.094029 8.705302 8.436203 3.328351 6.983471 9.194248 9.383503 9.752844 4.235373 4.285593 6.721520 6.405289 4.933930 7.196146 6.602637 0.000000 6.081864 4.609653 8.050395 7.952432 6.520011 7.120049 9.323031 4.699560 5.900678 5.055506 3.452479 7.370686 7.524563 7.797005 7.256221 2.170396 3.917151 8.758535 1.095733 3.436072 8.620505 7.806376 2.179713 8.480351 7.429226 7.938456 8.135005 7.274649 8.865126 6.814335 2.491194 5.010470 9.498431 0.000000 4.580243 6.202090 4.583713 4.546533 7.086537 6.466852 9.647516 4.706035 5.161578 5.869479 3.452835 7.293568 5.635427 5.349599 8.262289 3.916284 2.170587 8.680319 3.435578 1.096015 9.435392 4.592303 2.179633 4.497354 3.245605 6.527984 6.008405 5.126325 6.378453 8.281002 5.008354 2.489780 9.057711 4.345549 0.000000 7.355706 4.757545 11.312789 9.676939 3.397905 5.218213 2.120408 5.852354 6.012872 4.627760 7.149358 3.875809 7.900735 9.401706 2.157776 7.519933 8.266645 3.301893 8.866986 9.502993 1.091896 10.037348 9.780902 12.222552 12.127009 7.640273 7.685954 9.732698 9.967633 2.579698 6.907837 8.292762 4.204682 9.315428 10.372225 0.000000 6.064753 6.153641 6.725886 6.909567 7.704933 7.693703 10.495653 5.439732 6.340456 6.264493 3.952177 8.271674 7.352267 7.214007 8.680078 3.444796 3.445239 9.713139 2.182898 2.183580 10.002862 6.794619 1.095954 6.783669 5.500890 8.031588 7.900053 6.728708 8.269344 8.419224 4.342579 4.342601 10.284266 2.516493 2.515894 10.820803 0.000000 5.392810 9.439552 2.125350 2.478322 9.057345 7.238495 10.648230 7.190317 6.541831 8.533674 6.837174 8.453096 5.072289 4.043145 10.379358 7.983531 5.593647 9.404656 8.078427 5.738532 11.076700 2.592176 7.065823 1.104378 2.189639 6.049103 4.994048 4.493592 4.298651 10.882298 8.948020 4.729014 9.199604 9.099179 5.024473 12.126925 7.448296 0.000000 6.049814 10.227405 2.055051 3.773588 10.003266 8.156159 11.738955 7.935912 7.341485 9.360534 7.401178 9.434591 5.757148 4.415177 11.373276 8.366022 6.163960 10.459045 8.274230 6.052057 12.141448 3.282925 7.199572 1.101513 2.197404 6.598358 5.985472 4.472049 4.576957 11.837473 9.347316 5.515914 10.259122 9.200782 5.291756 13.214689 7.418786 1.810192 0.000000 6.305900 9.502847 3.445900 4.156924 9.750258 8.379495 11.825273 7.542743 7.355646 8.870198 6.706843 9.491992 6.540367 5.573286 11.038104 7.520208 5.296221 10.666714 7.173794 4.801312 11.975142 4.205009 5.893409 2.168199 1.105809 7.551407 6.679113 5.621142 6.142702 11.308400 8.594240 4.814113 10.694207 8.057372 3.785962 12.989461 5.927074 2.558334 2.530653 0.000000 5.309864 8.622621 2.717275 3.988738 8.938850 7.567437 11.142719 6.593355 6.439593 7.985216 5.673680 8.715084 5.672364 4.641773 10.267541 6.377344 4.361710 9.964660 6.015650 3.827503 11.258821 3.600453 4.816703 2.182946 1.103672 6.575362 6.088958 4.384319 5.322800 10.523141 7.425015 4.074642 10.033035 6.870783 2.979112 12.293011 4.907565 3.106037 2.556847 1.791211 0.000000 4.648439 7.773172 2.810320 2.854437 7.963449 6.660778 10.073736 5.780897 5.612304 7.100385 5.026346 7.734579 5.058397 4.360083 9.249554 5.972652 3.626777 8.938020 5.841922 3.416853 10.192371 3.047323 4.708195 2.180167 1.102796 6.104870 5.191545 4.482145 5.139154 9.532254 7.020525 3.042157 9.027455 6.827213 2.575230 11.205374 5.030832 2.505516 3.109062 1.788769 1.797473 0.000000 C18H17N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:25,24,23,19,20,16,17,14,21,15,13,18,11,12,22,8,9,10,7,6,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1/rA:42OO1OO1NN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s2s5s8;s8;s5s6;s1;s13;s5;s11;s11;s7s12;s16;s17;s7s15;s3s4s14;s19s20;s3;s24;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3236254 0.1376174 0.1013808 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= 17020 NPrTT= 88147 LenC2= 14252 LenP2D= 44177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.85D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1159.33393933280 -1159.30479314177 0.029146191038 -1159.42403012668 -0.119236984914 -1156.85918122963 2.564848897046 -1159.35501474106 -2.495833511428 -1159.54421289249 -0.189198151430 -1159.71184011343 -0.167627220937 -1159.78647550871 -0.074635395280 -1159.79443173800 -0.007956229287 -1159.79714795003 -0.002716212030 -1159.79746645957 -0.000318509548 -1159.79749255206 -0.000026092484 -1159.79749715484 -0.000004602787 -1159.79752297411 -0.000025819262 -1159.79752129107 0.000001683036 -1159.79752372583 -0.000002434756 -1159.79752366782 0.000000058004 -1159.79752377416 -0.000000106337 -1159.79752378160 -0.000000007441 -1159.79752378218 -0.000000000577 -1159.79752378225 -0.000000000072 -1159.79752378226 -0.000000000008 -1159.79752378 22 1.154407969829e+03 -6.902786080148e+03 2.490189068534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517666. 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= 40470 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= 1.74D-14 1.00D-09 XBig12= 1.27D+03 2.67D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.98D+02 3.60D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.92D+00 1.08D-01. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.60D-03 3.06D-03. 98 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.78D-07 6.10D-05. 19 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 4.52D-11 5.96D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 7.58D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.262 -56.524 278.676 -11.496 2.373 126.721 727.937 -97.993 595.526 -47.727 8.165 236.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4921.300S 2017-11-10T19:20:19.000+01:00 -18.81268 -18.81157 -18.76831 -18.74926 -14.10434 -14.03753 -14.02222 -10.03727 -10.02139 -10.02048 -10.01730 -9.97957 -9.97147 -9.96740 -9.96427 -9.96279 -9.93908 -9.92950 -9.91978 -9.90308 -9.90112 -9.89999 -9.89977 -9.89938 -9.89813 -1.01388 -1.00241 -0.98085 -0.93790 -0.93689 -0.88817 -0.86096 -0.77908 -0.75197 -0.73191 -0.72902 -0.70221 -0.68053 -0.66897 -0.64233 -0.63503 -0.62183 -0.59619 -0.57554 -0.54827 -0.54452 -0.52035 -0.51641 -0.50332 -0.49522 -0.47545 -0.47098 -0.46340 -0.44858 -0.44127 -0.43822 -0.43077 -0.42356 -0.41410 -0.41201 -0.39474 -0.38923 -0.38732 -0.38225 -0.37510 -0.37144 -0.36866 -0.36537 -0.36016 -0.35476 -0.34914 -0.33688 -0.32791 -0.32591 -0.31552 -0.31274 -0.30289 -0.29998 -0.29591 -0.29314 -0.26351 -0.25948 -0.24352 -0.23661 -0.23333 -0.23224 -0.22976 -0.21736 -0.19282 -0.12083 -0.09024 -0.05286 -0.04326 -0.03469 -0.02902 0.01994 0.04019 0.04581 0.06481 0.07245 0.07493 0.07879 0.09052 0.09542 0.10832 0.11231 0.11888 0.12238 0.12588 0.13214 0.13382 0.14170 0.15024 0.15131 0.15493 0.15678 0.15957 0.16277 0.16952 0.17600 0.17728 0.18022 0.18827 0.18999 0.19393 0.20013 0.20641 0.21425 0.21545 0.22635 0.22913 0.23711 0.24132 0.24696 0.25123 0.25892 0.26316 0.26788 0.27380 0.28207 0.28563 0.28815 0.29307 0.29634 0.30053 0.30129 0.31241 0.31857 0.32037 0.32537 0.32646 0.33591 0.33740 0.34405 0.34980 0.35442 0.35840 0.36383 0.36911 0.37289 0.37979 0.38398 0.39043 0.39598 0.39759 0.40606 0.40936 0.41860 0.42370 0.42989 0.43175 0.43781 0.44565 0.45079 0.45281 0.46606 0.47281 0.47723 0.48760 0.49366 0.50335 0.51377 0.52135 0.52959 0.53432 0.54236 0.54918 0.56265 0.57435 0.58475 0.59901 0.60658 0.62842 0.62965 0.63652 0.64372 0.66004 0.66747 0.68114 0.68969 0.69620 0.71397 0.73121 0.74692 0.76123 0.79107 0.79911 0.80427 0.81454 0.82670 0.83390 0.84053 0.84916 0.85609 0.86991 0.88768 0.89082 0.90746 0.91315 0.92425 0.93579 0.95316 0.95746 0.96381 0.98156 0.98888 0.99545 1.00511 1.00983 1.04520 1.06224 1.07313 1.08350 1.08994 1.09870 1.11770 1.12847 1.13166 1.13871 1.16615 1.16991 1.17788 1.20715 1.22177 1.22960 1.23981 1.27889 1.30875 1.34521 1.35732 1.38228 1.39702 1.48736 1.51808 1.52789 1.68487 1.70440 1.73422 1.81782 22.27707 22.36405 22.37325 22.38311 22.46443 22.48316 22.51952 22.56899 22.57573 22.58747 22.60111 22.61035 22.62273 22.63611 22.67469 22.69166 22.73403 22.79025 31.42546 31.49338 31.54971 41.50368 41.53344 41.54628 41.58049 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 O O O N N N C 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 -0.260263 -0.268658 -0.262330 -0.251843 -0.247199 -0.060012 0.021908 -0.075976 0.123170 0.190480 0.364841 0.176028 -0.242870 -0.527030 -0.067165 -0.363339 -0.361318 -0.362967 -0.243778 -0.230321 -0.310814 0.283752 -0.251053 -0.268902 -0.658699 0.233075 0.248442 0.266023 0.240081 0.295749 0.266184 0.258814 0.268230 0.225554 0.218567 0.250788 0.226717 0.234059 0.225298 0.218797 0.230622 0.247359 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 21 22 23 24 25 O O O O N N N C C C C C C C C C C C C C C C C C C -0.260263 -0.268658 -0.262330 -0.251843 -0.247199 -0.060012 0.021908 -0.075976 0.123170 0.190480 0.364841 0.176028 0.238646 -0.020926 0.228584 -0.097155 -0.102504 -0.094738 -0.018224 -0.011754 -0.060026 0.283752 -0.024337 0.190455 0.038079 0.00000 -9.99717112e-01 -6.48933307e-01 5.63890917e-01 3.63261596e+02 -5.65237272e+01 2.78675718e+02 -1.14956871e+01 2.37311800e+00 1.26720642e+02 -4.3112 0.0003 0.0004 0.0007 3.7075 4.1407 13.3489 19.8601 37.6204 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 13.1932 19.8040 37.6149 40.3112 56.2513 64.9076 76.7718 78.3670 103.9264 118.4696 123.9317 166.7477 181.5570 190.3824 230.2682 242.5193 259.3869 277.7223 281.8898 308.2195 320.2026 372.8944 380.2995 387.5585 404.2054 440.6254 448.1460 498.9352 511.8968 532.0661 560.3044 564.2187 582.8298 615.2403 626.7265 646.5793 662.6918 669.5978 695.8256 710.3121 720.5330 755.6194 769.1161 777.0703 805.4777 817.5322 827.4077 841.1759 847.1783 859.3298 879.3169 909.3475 925.6918 954.0547 969.7116 975.1478 988.9516 992.4622 997.4203 1000.7788 1011.4901 1016.6625 1040.1493 1072.2466 1086.1052 1088.5882 1096.4569 1137.1282 1152.0647 1158.5135 1170.8925 1175.5056 1196.1905 1205.1845 1222.7789 1232.9105 1270.2102 1278.7657 1297.5736 1306.4796 1330.9479 1341.5022 1349.5683 1366.7073 1374.6240 1389.9975 1390.8351 1400.3310 1424.0450 1426.1335 1445.2309 1458.8682 1461.3414 1462.2981 1483.2345 1484.6708 1495.3115 1511.1960 1578.7012 1579.7263 1608.9248 1625.2732 1644.2161 2992.8920 3008.1610 3029.3501 3030.9379 3080.3627 3088.2950 3093.4121 3102.6819 3119.6179 3123.4386 3136.7446 3154.2016 3161.8191 3172.7547 3176.8384 3183.8084 3198.2371 4.6601 5.3429 5.2620 6.9494 4.0582 4.0349 4.2247 3.8544 5.2699 4.9399 5.0689 7.8641 3.5469 1.7929 1.9758 2.3748 5.7477 4.7195 5.1432 3.9134 4.2235 5.6354 5.2131 4.4892 2.9090 3.7594 4.3219 5.6239 4.1089 5.8773 3.6546 5.6112 8.5533 6.3852 3.5133 6.9443 9.3401 7.5483 1.7921 4.0691 6.4621 3.5110 2.1107 3.3806 4.4125 1.5403 1.3336 3.7662 1.3441 3.0841 7.5112 1.4402 1.4354 1.3381 3.1759 1.3997 4.9970 1.3852 2.4605 2.4122 3.8585 2.5290 2.2302 7.0472 2.6940 1.7756 2.1653 3.2507 3.4723 1.6792 1.9847 1.1746 1.1752 1.1331 2.1190 1.2313 5.1738 1.1188 2.6861 2.1771 1.5000 1.3877 1.4040 1.6708 4.7795 1.2374 3.3145 2.0513 1.8448 1.4361 2.6348 1.0942 1.1878 1.0612 1.3958 1.6053 10.1183 5.0905 5.8925 5.7365 6.0142 11.0749 8.9115 1.0358 1.0639 1.0599 1.0587 1.0970 1.0976 1.1028 1.1067 1.1061 1.0849 1.0900 1.0963 1.0921 1.0956 1.0886 1.0957 1.1000 0.0005 0.0012 0.0044 0.0067 0.0076 0.0100 0.0147 0.0139 0.0335 0.0408 0.0459 0.1288 0.0689 0.0383 0.0617 0.0823 0.2278 0.2145 0.2408 0.2190 0.2551 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