Gaussian 09 GINC-KIMIK2031 CBGUSER 000020549 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,23,24,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;s11;s1s7s11;s2s8s12;s9;s10s15;s11;s12;s5;s6;s17;s18s21;s3s19;s4s20;s15;s16;s5;s6;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9250.inp" -scrdir="/scratch/" chk=000020549.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 000020549 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 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 13 14 23 41 24 42 9 19 27 10 20 28 8 9 13 10 14 15 16 12 13 17 14 18 16 25 26 21 29 22 30 23 31 32 24 33 34 22 35 36 37 38 39 40 1.2246 1.2245 1.4221 0.9724 1.4221 0.9723 1.4138 1.4284 1.0123 1.4139 1.4284 1.0123 1.3965 1.4 1.4772 1.4 1.4772 1.3953 1.3953 1.3964 1.4771 1.4 1.4772 1.4002 1.3934 1.0854 1.0855 1.3952 1.0867 1.3952 1.0867 1.5191 1.0967 1.0963 1.5192 1.0967 1.0961 1.3934 1.0862 1.0862 1.0944 1.0948 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 9 9 19 10 10 20 8 8 9 7 7 10 5 5 7 6 6 8 12 12 13 11 11 14 1 1 7 2 2 8 9 9 16 10 10 15 11 11 21 12 12 22 5 5 5 23 23 31 6 6 6 24 24 33 17 17 22 18 18 21 3 3 3 19 19 37 4 4 4 20 20 39 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 41 42 19 27 27 20 28 28 9 13 13 10 14 14 7 15 15 8 16 16 13 17 17 14 18 18 7 11 11 8 12 12 16 25 25 15 26 26 21 29 29 22 30 30 23 31 32 31 32 32 24 33 34 33 34 34 22 35 35 21 36 36 19 37 38 37 38 38 20 39 40 39 40 40 107.5693 107.0412 122.7811 118.0604 119.1492 122.7756 118.0613 119.1553 119.9221 120.4726 119.6053 119.9088 120.4861 119.6051 123.1578 116.8605 119.9817 123.1524 116.8608 119.9868 120.4789 119.9146 119.6065 120.4825 119.9172 119.6003 122.3391 118.6165 119.0443 122.3446 118.6199 119.0355 120.1003 123.2715 116.6281 120.1003 123.2668 116.6328 119.9831 121.4807 118.5362 119.9783 121.4781 118.5436 110.0076 110.1162 111.0419 108.5633 107.9116 109.1353 109.9994 110.0415 111.1218 108.3694 107.9984 109.2425 120.1065 119.9419 119.9517 120.1004 119.9434 119.9562 109.4529 108.5633 108.0037 111.0152 111.3259 108.389 109.4517 108.4901 108.4244 110.3524 111.1583 108.9009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 41 41 41 42 42 42 19 19 27 27 9 9 9 27 27 27 20 20 28 28 10 10 10 28 28 28 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 6 6 8 8 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 9 9 25 25 11 11 29 29 12 12 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 17 17 35 35 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 24 24 24 9 9 9 9 19 19 19 19 19 19 10 10 10 10 20 20 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 19 37 38 20 39 40 7 15 7 15 23 31 32 23 31 32 8 16 8 16 24 33 34 24 33 34 10 14 10 14 5 15 5 15 1 11 1 11 6 16 6 16 2 12 2 12 16 25 16 25 15 26 15 26 14 18 14 18 1 7 1 7 21 29 21 29 2 8 2 8 22 30 22 30 10 26 10 26 22 35 22 35 21 36 21 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 18 36 18 36 -60.0192 61.3004 178.6264 -179.7445 -59.2787 58.8476 179.9904 0.0044 -1.1248 178.8892 -178.5884 61.7961 -59.1975 2.5384 -117.077 121.9293 179.9954 0.0037 -1.0228 178.9855 -178.5922 62.0835 -59.0476 2.4367 -116.8876 121.9813 -0.0239 179.9734 179.9639 -0.0388 -179.9761 0.0094 0.036 -179.9785 179.9924 0.0336 -0.0198 -179.9786 -179.9723 0.0192 0.0305 -179.9781 -179.9137 0.0297 0.0835 -179.973 179.9962 -0.0979 0.0098 179.9156 179.992 -0.1026 0.0 179.9055 0.0109 -179.9833 179.9892 -0.005 -179.9797 -0.0193 0.042 -179.9977 0.0046 -179.9992 179.9831 -0.0207 179.9301 -0.0155 -0.0757 179.9788 0.0101 -179.9923 -179.9842 0.0134 -0.0145 -179.9261 -179.9265 0.162 -0.0093 179.9926 179.9944 -0.0037 -0.0148 179.9972 179.9875 -0.0005 -61.5316 178.6424 57.794 59.0246 -60.8014 178.3502 177.1855 57.3594 -63.4889 -61.5428 179.1336 58.1998 58.7973 -60.5263 178.5399 177.0274 57.7038 -63.23 0.0144 -179.9976 -179.9875 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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= 16290 NPrTT= 83994 LenC2= 13715 LenP2D= 42890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.10D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00451 0.00506 0.00841 0.01120 0.01335 0.01366 0.01382 0.01413 0.01423 0.01599 0.01643 0.01730 0.01779 0.01816 0.01879 0.01889 0.01925 0.01999 0.02115 0.02119 0.02121 0.02139 0.02156 0.02160 0.02160 0.02163 0.02166 0.03503 0.04542 0.04662 0.04991 0.05590 0.05713 0.05786 0.05915 0.06009 0.06093 0.06164 0.09089 0.09207 0.10989 0.11769 0.12524 0.12831 0.13443 0.13752 0.13944 0.15328 0.15988 0.15997 0.16000 0.16000 0.16001 0.16010 0.16083 0.16542 0.21534 0.21911 0.21928 0.22000 0.22032 0.22137 0.22351 0.22519 0.22576 0.23326 0.24501 0.24769 0.24988 0.24999 0.25000 0.25059 0.25152 0.29610 0.30535 0.30922 0.31719 0.32377 0.33934 0.34061 0.34118 0.34144 0.34240 0.34298 0.34325 0.34491 0.34539 0.35200 0.35204 0.35257 0.35282 0.35304 0.35344 0.36947 0.39821 0.40066 0.41204 0.41359 0.41903 0.41922 0.42157 0.43027 0.43388 0.43685 0.44686 0.45314 0.45475 0.45768 0.46050 0.46054 0.46338 0.46813 0.50273 0.52906 0.53665 0.70482 0.73333 0.82438 0.93474 RFO step: Lambda=-1.23449849D-06. 1 2 0.00131000 0.00000095 0.00000051 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.45716 2.45894 2.77235 1.87323 2.77742 1.86874 2.60201 2.76119 1.97764 2.59693 2.76336 1.97501 2.73714 2.72963 2.77349 2.73190 2.77251 2.72150 2.72168 2.69114 2.80293 2.68244 2.80384 2.68246 2.62070 2.06725 2.06725 2.65815 2.06781 2.65824 2.06771 2.90708 2.10754 2.09925 2.89134 2.09980 2.09580 2.68588 2.07035 2.07044 2.09888 2.08348 2.09788 2.09814 1.91297 1.92617 2.17176 1.99551 2.11246 2.18411 1.99404 2.09745 2.09767 2.10425 2.08126 2.09652 2.10437 2.08230 2.11676 2.10442 2.06198 2.11346 2.10762 2.06209 2.10713 2.08964 2.08641 2.10780 2.08837 2.08702 2.13210 2.07954 2.07154 2.13347 2.07853 2.07118 2.12436 2.08476 2.07406 2.12368 2.08423 2.07522 2.09860 2.05789 2.12669 2.09904 2.05783 2.12631 1.93188 1.93793 1.93482 1.91273 1.88192 1.86246 1.92002 1.94442 1.93534 1.89728 1.88685 1.87829 2.09519 2.09488 2.09312 2.09553 2.09488 2.09277 1.97488 1.94561 1.81749 1.90117 1.92339 1.89896 1.86006 1.93647 1.94391 1.90574 1.91323 1.90376 -1.02954 1.12047 -3.11816 2.85372 -1.35665 0.76772 -3.12127 0.02797 -0.06842 3.08082 -2.98012 1.17457 -0.89256 0.25586 -1.87264 2.34341 -3.11848 0.02972 -0.10946 3.03874 -2.91300 1.26495 -0.82665 0.36847 -1.73677 2.45482 -0.01188 3.12871 3.12586 -0.01673 -3.12729 0.00684 0.01810 -3.13095 -3.12519 0.01194 0.01258 -3.13347 -3.12292 0.01224 0.01966 -3.12837 -3.12719 0.01056 0.01342 -3.13202 3.13162 -0.01068 -0.00256 3.13832 3.12712 -0.02542 -0.00805 3.12259 -0.00477 3.13725 3.13973 -0.00144 3.13608 -0.00120 -0.00842 3.13749 0.00058 3.14142 -3.13814 0.00270 3.13806 0.00019 -0.00396 3.14136 0.00124 -3.13929 -3.13993 0.00272 0.00328 -3.12742 -3.13761 0.01488 0.00049 3.14102 -3.14032 0.00021 -0.00018 -3.14120 3.14031 -0.00071 -0.99350 3.11532 1.03328 1.14972 -1.02465 -3.10669 -3.11257 0.99625 -1.08579 -1.11849 3.07190 0.98731 1.01492 -1.07787 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0.00015 0.00017 0.00039 0.00042 -0.00096 -0.00102 -0.00102 -0.00122 -0.00127 -0.00127 -0.00090 -0.00136 0.00010 -0.00036 0.00224 0.00217 0.00208 0.00115 0.00109 0.00100 0.00009 0.00022 0.00016 0.00029 0.00015 0.00012 0.00009 0.00006 -0.00005 -0.00007 0.00001 0.00000 -0.00067 -0.00022 -0.00080 -0.00035 0.00039 -0.00034 0.00052 -0.00020 -0.00024 -0.00001 -0.00022 0.00001 0.00058 0.00038 0.00013 -0.00007 0.00005 0.00007 -0.00001 0.00000 -0.00012 -0.00010 -0.00005 -0.00004 0.00000 -0.00002 -0.00007 -0.00008 -0.00054 0.00016 -0.00055 0.00015 0.00001 0.00002 0.00003 0.00004 0.00009 0.00029 -0.00014 0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00078 0.00055 0.00041 0.00077 0.00054 0.00040 0.00086 0.00064 0.00049 0.00059 0.00068 0.00051 0.00058 0.00067 0.00049 0.00062 0.00072 0.00054 0.00002 0.00003 0.00001 0.00001 0.00004 0.00005 -0.00017 -0.00014 -0.00015 -0.00008 0.00016 -0.00009 0.00004 0.00014 -0.00004 0.00010 -0.00017 -0.00036 -0.00020 -0.00009 0.00007 -0.00018 -0.00013 -0.00003 -0.00018 -0.00002 -0.00013 -0.00001 0.00006 -0.00005 -0.00004 -0.00008 -0.00004 -0.00008 -0.00004 -0.00007 -0.00010 -0.00002 -0.00019 -0.00003 -0.00007 -0.00003 -0.00003 -0.00003 -0.00005 -0.00007 -0.00005 -0.00004 -0.00020 -0.00017 -0.00013 -0.00008 0.00027 -0.00029 -0.00006 0.00040 0.00012 0.00009 -0.00022 -0.00022 -0.00025 0.00047 -0.00014 -0.00003 0.00017 0.00036 -0.00053 0.00017 -0.00013 0.00003 0.00010 -0.00004 0.00000 0.00005 -0.00021 0.00008 0.00014 0.00013 -0.00030 0.00017 -0.00019 0.00015 0.00004 -0.00005 0.00006 -0.00002 -0.00004 0.00015 -0.00010 -0.00003 0.00015 -0.00011 -0.00005 0.00002 -0.00010 -0.00002 0.00003 0.00012 0.00007 -0.00005 0.00000 -0.00004 -0.00006 0.00008 0.00003 0.00004 -0.00007 0.00003 0.00005 -0.00007 -0.00009 0.00000 -0.00013 0.00025 0.00002 -0.00007 -0.00008 0.00004 -0.00005 0.00006 -0.00001 0.00004 -0.00088 -0.00061 -0.00077 0.00108 0.00112 0.00117 0.00090 0.00114 0.00167 0.00192 -0.00110 -0.00106 -0.00116 -0.00191 -0.00186 -0.00196 -0.00011 -0.00039 0.00026 -0.00002 -0.00069 -0.00065 -0.00072 -0.00105 -0.00100 -0.00107 -0.00016 -0.00034 -0.00047 -0.00065 0.00061 0.00037 0.00093 0.00068 -0.00038 0.00132 -0.00070 0.00101 -0.00039 -0.00013 -0.00021 0.00005 -0.00039 -0.00008 -0.00058 -0.00027 -0.00055 -0.00019 -0.00031 0.00005 0.00046 0.00021 0.00019 -0.00005 0.00057 0.00049 0.00007 0.00000 0.00037 -0.00128 0.00087 -0.00078 0.00004 0.00012 -0.00045 -0.00038 0.00043 0.00013 0.00050 0.00020 -0.00004 0.00005 -0.00011 -0.00002 0.00003 0.00027 -0.00034 -0.00009 -0.00003 0.00002 -0.00011 -0.00006 0.00006 0.00003 -0.00004 -0.00007 0.00039 0.00026 0.00018 0.00036 0.00023 0.00016 0.00051 0.00038 0.00031 -0.00046 -0.00050 -0.00058 -0.00050 -0.00054 -0.00062 -0.00047 -0.00051 -0.00058 -0.00002 0.00001 -0.00007 -0.00004 2.45720 2.45899 2.77219 1.87309 2.77727 1.86866 2.60217 2.76110 1.97768 2.59707 2.76332 1.97511 2.73696 2.72927 2.77329 2.73180 2.77258 2.72132 2.72155 2.69111 2.80275 2.68243 2.80371 2.68245 2.62076 2.06721 2.06721 2.65807 2.06777 2.65816 2.06767 2.90701 2.10744 2.09923 2.89115 2.09977 2.09573 2.68585 2.07033 2.07042 2.09883 2.08341 2.09782 2.09810 1.91276 1.92600 2.17163 1.99544 2.11273 2.18382 1.99398 2.09784 2.09779 2.10434 2.08105 2.09630 2.10412 2.08277 2.11663 2.10438 2.06215 2.11382 2.10709 2.06226 2.10701 2.08967 2.08651 2.10776 2.08836 2.08707 2.13189 2.07962 2.07168 2.13359 2.07824 2.07135 2.12417 2.08491 2.07411 2.12364 2.08429 2.07520 2.09856 2.05804 2.12659 2.09901 2.05798 2.12619 1.93183 1.93795 1.93472 1.91270 1.88196 1.86258 1.92009 1.94437 1.93535 1.89723 1.88679 1.87837 2.09521 2.09492 2.09305 2.09555 2.09493 2.09270 1.97480 1.94562 1.81736 1.90142 1.92341 1.89889 1.85998 1.93651 1.94386 1.90580 1.91322 1.90380 -1.03042 1.11986 -3.11893 2.85480 -1.35553 0.76888 -3.12037 0.02911 -0.06674 3.08274 -2.98122 1.17351 -0.89372 0.25395 -1.87450 2.34145 -3.11859 0.02934 -0.10920 3.03872 -2.91369 1.26430 -0.82736 0.36743 -1.73778 2.45375 -0.01204 3.12838 3.12539 -0.01739 -3.12668 0.00721 0.01903 -3.13027 -3.12558 0.01327 0.01189 -3.13246 -3.12331 0.01211 0.01945 -3.12831 -3.12758 0.01048 0.01284 -3.13228 3.13107 -0.01087 -0.00287 3.13837 3.12758 -0.02521 -0.00786 3.12253 -0.00420 3.13774 3.13980 -0.00144 3.13645 -0.00248 -0.00755 3.13671 0.00062 3.14153 -3.13859 0.00232 3.13849 0.00031 -0.00346 3.14155 0.00119 -3.13924 -3.14005 0.00270 0.00331 -3.12714 -3.13794 0.01479 0.00045 3.14103 -3.14043 0.00015 -0.00012 -3.14117 3.14027 -0.00078 -0.99311 3.11558 1.03346 1.15008 -1.02441 -3.10653 -3.11205 0.99664 -1.08548 -1.11895 3.07140 0.98674 1.01442 -1.07841 3.12010 3.04858 0.95575 -1.12891 -0.00071 3.14034 -3.14129 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000063 0.007718 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153220e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 13 14 23 41 24 42 9 19 27 10 20 28 8 9 13 10 14 15 16 12 13 17 14 18 16 25 26 21 29 22 30 23 31 32 24 33 34 22 35 36 37 38 39 40 1.3003 1.3012 1.4671 0.9913 1.4697 0.9889 1.3769 1.4612 1.0465 1.3742 1.4623 1.0451 1.4484 1.4445 1.4677 1.4457 1.4671 1.4402 1.4403 1.4241 1.4832 1.4195 1.4837 1.4195 1.3868 1.0939 1.0939 1.4066 1.0942 1.4067 1.0942 1.5384 1.1153 1.1109 1.53 1.1112 1.1091 1.4213 1.0956 1.0956 1.1107 1.1025 1.1101 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 23 24 9 9 19 10 10 20 8 8 9 7 7 10 5 5 7 6 6 8 12 12 13 11 11 14 1 1 7 2 2 8 9 9 16 10 10 15 11 11 21 12 12 22 5 5 5 23 23 31 6 6 6 24 24 33 17 17 22 18 18 21 3 3 3 19 19 37 4 4 4 20 20 39 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 41 42 19 27 27 20 28 28 9 13 13 10 14 14 7 15 15 8 16 16 13 17 17 14 18 18 7 11 11 8 12 12 16 25 25 15 26 26 21 29 29 22 30 30 23 31 32 31 32 32 24 33 34 33 34 34 22 35 35 21 36 36 19 37 38 37 38 38 20 39 40 39 40 40 109.6049 110.3615 124.4325 114.3346 121.035 125.1404 114.2502 120.1748 120.1876 120.5646 119.2475 120.1218 120.5714 119.3068 121.2816 120.5742 118.1428 121.0921 120.7577 118.1492 120.7298 119.7277 119.5423 120.768 119.6545 119.5775 122.1602 119.1489 118.6904 122.2386 119.0912 118.6699 121.7168 119.4482 118.835 121.678 119.4178 118.9013 120.2412 117.9083 121.8505 120.2663 117.9052 121.8285 110.6886 111.0353 110.8572 109.5911 107.8262 106.7113 110.009 111.407 110.887 108.7059 108.1088 107.6183 120.0454 120.0277 119.9269 120.0648 120.028 119.9071 113.1525 111.4753 104.1344 108.9292 110.202 108.8025 106.5735 110.9513 111.3777 109.191 109.6198 109.0774 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 41 41 41 42 42 42 19 19 27 27 9 9 9 27 27 27 20 20 28 28 10 10 10 28 28 28 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 5 5 7 7 6 6 8 8 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 9 9 25 25 11 11 29 29 12 12 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 17 17 35 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 23 23 23 24 24 24 9 9 9 9 19 19 19 19 19 19 10 10 10 10 20 20 20 20 20 20 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 19 37 38 20 39 40 7 15 7 15 23 31 32 23 31 32 8 16 8 16 24 33 34 24 33 34 10 14 10 14 5 15 5 15 1 11 1 11 6 16 6 16 2 12 2 12 16 25 16 25 15 26 15 26 14 18 14 18 1 7 1 7 21 29 21 29 2 8 2 8 22 30 22 30 10 26 10 26 22 35 22 35 21 36 21 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 18 36 18 -58.9884 64.1982 -178.6574 163.5061 -77.7301 43.9869 -178.8355 1.6024 -3.92 176.518 -170.7481 67.2979 -51.1401 14.6595 -107.2945 134.2675 -178.6755 1.7029 -6.2718 174.1067 -166.9024 72.4762 -47.3634 21.1118 -99.5096 140.6508 -0.6807 179.2621 179.0986 -0.9586 -179.1805 0.3918 1.0373 -179.3903 -179.0604 0.6842 0.7209 -179.5344 -178.93 0.7012 1.1265 -179.2423 -179.1746 0.6053 0.7686 -179.4515 179.4289 -0.6119 -0.1466 179.8126 179.171 -1.4564 -0.4614 178.9111 -0.2731 179.7511 179.8934 -0.0824 179.6839 -0.0686 -0.4823 179.7652 0.0332 179.9899 -179.8022 0.1545 179.7976 0.0106 -0.2266 179.9864 0.071 -179.868 -179.905 0.1559 0.1879 -179.1878 -179.7715 0.8528 0.0278 179.967 -179.9272 0.0121 -0.0102 -179.9774 179.9264 -0.0408 -56.9233 178.4948 59.2027 65.8738 -58.708 -178.0001 -178.337 57.0812 -62.211 -64.0848 176.007 56.5688 58.1507 -61.7576 178.8043 174.6979 54.7896 -64.6485 -0.0395 179.9277 -179.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 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2.443159 0.000000 1.708539 6.264946 2.633863 8.945473 1.046522 6.172998 2.574637 4.015249 2.044183 4.815368 3.849346 4.914183 2.410373 5.008524 3.355910 4.511475 4.505542 6.232916 2.192470 7.249075 5.906979 6.648756 2.617474 8.568694 3.719410 5.463491 0.000000 6.258166 1.709512 9.015145 2.575932 6.169818 1.045131 4.008980 2.568688 4.809090 2.039761 4.910780 3.846718 5.003289 2.406697 4.506211 3.352311 6.230373 4.505587 7.231666 2.183348 6.647665 5.906869 8.584951 2.601082 5.458343 3.716864 6.548246 0.000000 2.450905 5.815548 5.910989 9.543322 5.021894 7.317615 4.141495 4.941861 5.096706 6.367797 2.160170 3.437177 2.682566 4.686226 6.470945 6.988931 1.094240 3.924153 6.332080 8.750448 2.190994 3.454203 6.464827 9.613780 7.283571 8.082482 4.140367 7.069900 0.000000 5.814213 2.451218 9.586775 5.908538 7.320495 5.021914 4.941595 4.141813 6.366682 5.099524 3.436474 2.160097 4.685177 2.683517 6.989086 6.473294 3.924112 1.094184 8.748221 6.324363 3.454221 2.190760 9.647652 6.431823 8.082644 7.286159 7.073371 4.142515 5.017665 0.000000 4.493290 7.707245 2.821468 9.435423 2.132757 6.655165 4.238726 5.308926 2.903554 5.371456 6.311958 7.064544 4.854888 6.659799 3.045677 4.364067 7.184046 8.463406 1.115265 7.256325 8.552086 9.120848 2.181952 8.685726 2.533769 4.864154 2.864883 7.384812 6.906626 9.121460 0.000000 4.606049 7.592281 3.437743 9.094457 2.127170 6.466659 4.181281 5.198484 2.798658 5.191430 6.344604 7.043367 4.889936 6.576138 2.812439 4.128994 7.266263 8.449642 1.110875 7.022619 8.624948 9.150211 2.155668 8.533017 2.227995 4.587356 2.987154 7.200348 7.030205 9.077574 1.786158 0.000000 7.761079 4.459651 9.613839 2.615978 6.746399 2.135216 5.362705 4.270531 5.454250 2.949998 7.083969 6.309395 6.703624 4.850713 4.463949 3.139977 8.479359 7.161407 7.343464 1.111165 9.119500 8.532924 8.810255 2.160134 4.974591 2.642886 7.465090 2.814741 9.148381 6.866962 7.421327 6.932114 0.000000 7.584215 4.618427 9.167471 3.363791 6.451866 2.127143 5.190915 4.178508 5.176885 2.788309 7.046378 6.351455 6.572597 4.895464 4.108933 2.790842 8.454347 7.278931 6.984354 1.109051 9.159461 8.637568 8.513216 2.150779 4.565187 2.200684 7.197257 3.002789 9.079381 7.046952 6.807954 6.747430 1.791836 0.000000 4.878832 6.143572 8.430643 9.959584 7.381956 8.287164 5.962442 6.260677 7.189596 7.682029 3.443515 3.929760 4.679579 5.413416 8.431618 8.637075 2.172855 3.440694 8.760914 9.745185 1.095584 2.184979 8.985504 10.280756 9.370670 9.694197 6.587249 7.736465 2.532391 4.362044 9.299379 9.398257 10.209409 10.249085 0.000000 6.142436 4.879117 9.980824 8.428956 8.288848 7.381033 6.260138 5.962541 7.679934 7.191859 3.928800 3.443822 5.411966 4.680551 8.636119 8.433076 3.440388 2.172938 9.747113 8.754389 2.184804 1.095631 10.316541 8.950311 9.693153 9.372332 7.737493 6.588132 4.362047 2.532078 10.210910 10.239434 9.269239 9.413689 2.514164 0.000000 5.307986 9.551260 2.139853 11.441847 3.416895 8.717979 5.872716 7.139631 4.643357 7.387084 7.543606 8.549986 6.093151 8.401373 5.045311 6.421656 8.116367 9.903107 2.169956 9.362307 9.521438 10.335548 1.110680 10.846879 4.486612 6.923055 3.702112 9.387340 7.566521 10.692933 2.495163 2.454894 9.351380 9.023949 10.090579 11.420107 0.000000 4.066173 8.623895 2.039075 10.842551 2.724248 8.163766 4.965997 6.309739 3.999559 6.809410 6.304600 7.389734 4.935324 7.420661 4.768670 6.104018 6.768681 8.680423 2.180263 8.999996 8.149589 9.013577 1.102530 10.457964 4.545916 6.797677 2.693311 8.686523 6.190156 9.522778 3.099302 2.504506 8.959364 8.870749 8.680199 10.078632 1.799598 0.000000 9.529905 5.277076 11.511872 2.135290 8.714310 3.405733 7.123252 5.853561 7.380506 4.632336 8.522399 7.512605 8.379974 6.064841 6.424613 5.048901 9.873455 8.081698 9.346064 2.165671 10.302186 9.485666 10.859670 1.110149 6.933278 4.503062 9.382934 3.686557 10.664880 7.530896 9.231005 9.064728 2.496212 2.439694 11.385891 10.052932 11.399983 11.132443 0.000000 8.522779 4.006095 10.819126 2.140694 8.075401 2.678376 6.219340 4.883205 6.722943 3.930668 7.297614 6.221172 7.324919 4.856735 6.032136 4.708320 8.587657 6.696001 8.899219 2.171304 8.927596 8.073592 10.375673 1.110289 6.733924 4.509562 8.600969 2.671943 9.425677 6.131610 8.768868 8.826525 3.083242 2.512447 9.992108 8.611764 11.035121 10.673203 1.808564 0.000000 4.322609 8.986695 0.991270 11.414869 3.220669 8.560820 5.357302 6.699037 4.451874 7.222066 6.574569 7.692071 5.247910 7.775016 5.228748 6.542969 6.964495 8.955493 2.700629 9.411393 8.330346 9.236424 2.027510 10.763176 5.010009 7.238877 3.059501 9.097011 6.339061 9.817600 2.601429 3.701568 9.677086 9.052339 8.815752 10.289619 2.442905 2.879522 11.433240 10.708197 0.000000 9.425960 4.215037 12.137342 0.988896 9.258243 3.645107 7.189945 5.755354 7.884487 4.999057 7.873624 6.612270 8.155282 5.364821 7.312598 5.974795 9.069057 6.777611 10.192403 3.268176 9.181958 8.128450 11.606889 2.037031 8.087170 5.837293 9.708606 3.191466 10.012889 5.990682 10.278261 10.006981 3.578191 4.132596 10.211515 8.486352 12.324709 11.705108 2.532475 2.339034 12.188120 0.000000 0.2617086 0.1723587 0.1050054 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= 264 264 264 264 264 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 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= 16290 NPrTT= 83994 LenC2= 13660 LenP2D= 42571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.31705809287 -1105.44279469740 -0.125736604531 -1105.55782665994 -0.115031962534 -1104.85157173066 0.706254929278 -1105.63044380956 -0.778872078903 -1105.69093427370 -0.060490464139 -1105.69547564508 -0.004541371385 -1105.70006757180 -0.004591926719 -1105.70015539293 -0.000087821125 -1105.70017660225 -0.000021209322 -1105.70017833201 -0.000001729757 -1105.69997451236 0.000203819653 -1105.69997495413 -0.000000441773 -1105.69997463996 0.000000314171 -1105.69997524224 -0.000000602285 -1105.69997536308 -0.000000120836 -1105.69997536644 -0.000000003365 -1105.69997536715 -0.000000000708 -1105.69997536724 -0.000000000087 -1105.69997536720 0.000000000038 -1105.69997537 20 1.102237823445e+03 -6.578602999771e+03 2.372943768605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97794619e-01 -2.00522201e+00 5.69779969e-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 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 1 -0.088191151 -0.000145477 -0.006065158 0.088980592 0.000033514 0.006457711 -0.017804364 0.027300854 0.008151908 -0.004607547 0.013202365 -0.026545689 0.031740386 0.009172610 -0.001489740 -0.033510742 0.010866214 0.003318786 -0.016343561 0.023558534 -0.000886229 0.016310920 0.024069731 0.000969730 -0.061197881 -0.008902968 -0.004111947 0.063115108 -0.008945742 0.003951804 -0.006088344 -0.005059786 -0.000310898 0.006255786 -0.005061639 0.000368968 0.068442246 -0.004990201 0.004314117 -0.069201924 -0.005341680 -0.004611796 0.026858288 -0.020527785 0.001982649 -0.026751912 -0.020878306 -0.001667728 -0.009716039 0.008823358 -0.000691119 0.009534182 0.008748986 0.000703175 -0.005169797 -0.006635924 -0.008545787 0.011473065 -0.003590254 -0.002614515 -0.011370399 0.006022648 -0.000755356 0.011377709 0.005912011 0.000760047 0.003071635 -0.009947445 -0.007703017 -0.002454058 -0.009817969 0.012132027 -0.006202819 -0.001479081 -0.000563523 0.006280431 -0.001403913 0.000305876 -0.002493313 0.014938174 0.002444551 0.001823361 0.014476606 -0.003464626 -0.004903139 -0.006083740 -0.000274242 0.004890259 -0.006072887 0.000236095 0.001810130 -0.010747300 0.007133771 0.004892007 -0.008893979 -0.005517936 -0.000256041 -0.008884299 -0.005849283 -0.002268715 -0.008344034 0.005969822 -0.003551086 0.005366036 -0.000235839 0.003550202 0.005420699 0.000227854 -0.000957895 -0.011972253 -0.007007917 -0.001053372 0.005132292 -0.002423614 -0.000316371 -0.012856505 0.006335149 -0.002699156 0.001708437 0.013970057 0.001358844 -0.004727622 0.016146981 0.015344475 0.006557718 -0.004545118 0.088980592 0.019026810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.73818703543 -1105.73822394167 -0.000036906232 -1105.73820308584 0.000020855826 -1105.73822400318 -0.000020917345 -1105.73816211457 0.000061888614 -1105.73815273474 0.000009379832 -1105.73816296227 -0.000010227532 -1105.73816257736 0.000000384913 -1105.73816315222 -0.000000574858 -1105.73816315923 -0.000000007012 -1105.73816315960 -0.000000000373 -1105.73816315975 -0.000000000143 -1105.73816315971 0.000000000035 -1105.73816316 13 1.100446849666e+03 -6.528784931625e+03 2.349168600003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768465 -18.767266 -18.736358 -18.736303 -14.013140 -14.011575 -9.970793 -9.970763 -9.960215 -9.959727 -9.959376 -9.957686 -9.948088 -9.943589 -9.922433 -9.921974 -9.916807 -9.916412 -9.913411 -9.913085 -9.908714 -9.908349 -9.902829 -9.902543 -0.936210 -0.935675 -0.926998 -0.924588 -0.863464 -0.858392 -0.784905 -0.770482 -0.720602 -0.712386 -0.693227 -0.680566 -0.675572 -0.644495 -0.608839 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0.20297 1.13236 0.85951 0.94474 0.91739 1.12161 1.18007 1.13281 0.34863 0.39075 0.42771 1.15912 0.83110 0.81891 0.75494 0.95999 1.00763 1.14495 0.09398 0.17662 0.44562 1.15912 0.83110 0.82025 0.75378 0.96097 1.01036 1.14066 0.09224 0.18058 0.44149 1.17423 0.81377 0.73650 0.52132 0.90363 0.89537 0.83427 -0.21398 -0.04810 0.25540 1.17423 0.81377 0.73637 0.52105 0.90308 0.89512 0.83527 -0.21988 -0.04763 0.25666 1.17437 0.81387 0.76211 0.35430 0.85349 0.94196 0.77949 -0.02963 -0.09916 0.18444 1.17437 0.81387 0.76253 0.35415 0.85477 0.94163 0.77864 -0.02686 -0.10560 0.18391 1.17434 0.81371 0.75187 0.48493 0.91881 0.91828 0.77528 -0.29777 -0.04897 0.22635 1.17434 0.81371 0.75193 0.48489 0.91896 0.91810 0.77484 -0.29952 -0.04908 0.22604 1.17450 0.81364 0.77720 0.38367 0.84769 0.93930 0.71738 0.06552 0.25833 0.19436 1.17451 0.81365 0.77695 0.38378 0.84665 0.93907 0.71822 0.06522 0.25567 0.19409 1.17433 0.81398 0.74852 0.56142 0.93171 0.92362 0.77291 0.07486 0.12080 0.26519 1.17433 0.81398 0.74857 0.56275 0.93133 0.92439 0.77191 0.08669 0.11556 0.26206 1.17438 0.81397 0.75500 0.56097 0.96678 0.91238 0.73155 0.21259 0.04456 0.22087 1.17438 0.81397 0.75485 0.55957 0.96569 0.91258 0.73276 0.21322 0.04521 0.22238 1.17429 0.81428 0.73268 0.62209 0.86711 0.83846 0.94092 0.05691 0.11527 0.21453 1.17428 0.81426 0.73401 0.61291 0.85937 0.83969 0.95218 0.04280 0.10884 0.19363 1.17442 0.81412 0.75580 0.53709 0.91821 0.93975 0.74313 -0.01255 0.11773 0.24526 1.17442 0.81412 0.75581 0.53677 0.91847 0.93936 0.74314 -0.01177 0.11679 0.24548 1.17440 0.81422 0.73998 0.63099 0.86197 0.86966 0.85335 0.10746 0.15867 0.14715 1.17441 0.81422 0.74239 0.62978 0.87866 0.87038 0.83337 0.12826 0.15998 0.12014 0.51763 0.24314 0.51717 0.24518 0.45294 0.14099 0.45450 0.14669 0.51022 0.19666 0.51059 0.19905 0.51147 0.27681 0.51148 0.27476 0.50941 0.25245 0.51275 0.29083 0.51582 0.25128 0.51589 0.25195 0.51414 0.29056 0.51322 0.25202 0.51460 0.28566 0.51246 0.28023 0.48932 0.17294 0.48785 0.15568 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 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 H -0.311189 -0.318220 -0.425694 -0.455576 -0.392863 -0.390547 0.127597 0.131958 0.264772 0.268598 0.283190 0.285788 -0.171590 -0.167807 -0.387340 -0.391570 -0.393039 -0.394614 -0.376547 -0.331966 -0.232974 -0.232585 -0.357842 -0.351600 0.239229 0.237657 0.406070 0.398806 0.293120 0.290358 0.211720 0.213763 0.238137 0.196421 0.232904 0.232159 0.195292 0.234764 0.199738 0.207309 0.337739 0.356472 0.00000 7.51657833e-01 -2.29664843e+00 8.17599253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9105 -5.8375 2.0781 6.4842 -126.9579 -106.3318 -141.9216 6.7420 6.4928 -4.3398 -1.8875 18.7387 -16.8512 6.7420 6.4928 -4.3398 196.2642 44.1431 7.6994 -24.0475 -95.6472 66.1747 -28.5321 0.6891 8.1393 -9.7237 -6550.7979 -4516.0907 -210.4015 87.0557 166.6055 38.7646 -13.9845 -25.4733 -13.2685 -1698.1968 -1174.1158 -973.0212 -144.7343 15.4474 46.8285 0 -1105.7381632 6.665E-9 7.492E-5 -1.4033035,13.9317447,-12.5284412,5.0125207,4.8272248,-3.226541 C01 [X(C18H18N2O4)] 0.7516578 -2.2966484 0.8175993 @ 0.000000870 -0.000077531 0.000000577 0.000009790 0.000163533 0.000046198 0.000084067 -0.000042498 0.000026895 0.000021584 -0.000028549 0.000056800 -0.000178016 0.000014763 0.000031091 0.000119901 -0.000262186 -0.000047223 -0.000047599 -0.000137390 -0.000059222 0.000013087 -0.000093397 0.000052947 0.000343487 0.000123419 0.000043736 -0.000262500 0.000065596 0.000024949 -0.000035100 -0.000025047 -0.000112135 0.000079883 -0.000022276 0.000060173 0.000103892 0.000012598 0.000188386 -0.000186813 0.000054765 -0.000146542 -0.000182317 0.000045246 -0.000004955 0.000205376 0.000041865 0.000004746 0.000011901 -0.000008801 -0.000000870 -0.000010088 -0.000010029 0.000017948 0.000042782 -0.000002510 0.000072262 -0.000056230 -0.000035880 0.000050143 -0.000018765 -0.000035613 0.000005593 0.000024812 -0.000032294 -0.000006562 -0.000011511 -0.000003714 0.000053951 -0.000007181 0.000000659 -0.000018371 0.000021175 0.000009805 -0.000005814 -0.000017028 0.000005534 -0.000003509 0.000024658 0.000007978 -0.000145060 -0.000008684 0.000090810 0.000005832 0.000020048 0.000029483 -0.000001761 -0.000016121 0.000031283 -0.000002341 -0.000006470 0.000016871 -0.000039936 -0.000003415 0.000047976 -0.000012965 0.000010492 0.000020632 0.000002866 0.000019778 0.000028300 -0.000027113 0.000017532 -0.000005755 0.000001978 -0.000017024 -0.000005286 0.000000202 -0.000003419 0.000035250 -0.000001627 -0.000014739 -0.000014615 0.000034055 -0.000008203 0.000032321 -0.000008378 0.000003951 -0.000000031 -0.000030248 -0.000024886 -0.000000629 -0.000106257 -0.000062959 -0.000034656 -0.000000441 308.20359999999977 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,23,24,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;s11;s1s7s11;s2s8s12;s9;s10s15;s11;s12;s5;s6;s17;s18s21;s3s19;s4s20;s15;s16;s5;s6;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000020549 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,23,24,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;s11;s1s7s11;s2s8s12;s9;s10s15;s11;s12;s5;s6;s17;s18s21;s3s19;s4s20;s15;s16;s5;s6;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10072.inp" -scrdir="/scratch/" chk=000020549-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 000020549 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 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000372 0.000076 0.016001 0.004442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.872610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.4313352923 276 648 276 86 86 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 0 308.20359999999977 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,23,24,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;s11;s1s7s11;s2s8s12;s9;s10s15;s11;s12;s5;s6;s17;s18s21;s3s19;s4s20;s15;s16;s5;s6;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541448 0.000000 3.894163 8.836556 0.000000 8.773039 3.865981 11.345437 0.000000 2.575803 6.162252 2.932518 8.444136 0.000000 6.157317 2.575754 8.519352 2.860278 5.650928 0.000000 2.424118 3.729564 5.139249 6.476032 2.459238 3.769591 0.000000 3.728426 2.425381 6.544923 5.073929 3.773273 2.455676 1.448430 0.000000 2.870000 4.931705 4.277130 7.074396 1.376924 4.274335 1.444461 2.507683 0.000000 4.930665 2.873408 7.152451 4.199883 4.276998 1.374234 2.507891 1.445658 2.900280 0.000000 2.401983 3.696799 6.254820 7.391353 4.360572 5.199588 2.538550 2.916818 3.858362 4.362386 0.000000 3.695699 2.402497 7.435408 6.220061 5.202161 4.357937 2.916221 2.538253 4.360592 3.859866 1.424087 0.000000 1.300271 4.241857 4.922867 7.530895 2.878457 4.987756 1.467666 2.532585 2.512387 3.853378 1.483248 2.527202 0.000000 4.240944 1.301216 7.590086 4.878572 4.991027 2.875414 2.532222 1.467150 3.852375 2.513732 2.528103 1.483730 2.941039 0.000000 4.307371 5.124660 5.179885 6.438441 2.446892 3.717410 2.474451 2.852127 1.440158 2.468884 5.012825 5.205975 3.817709 4.319164 0.000000 5.122735 4.310760 6.522988 5.094646 3.718694 2.446885 2.852096 2.475640 2.469268 1.440251 5.207005 5.013693 4.319639 3.818730 1.386814 0.000000 2.818257 4.861569 6.588181 8.653669 5.239870 6.589810 3.834269 4.336298 5.020039 5.781863 1.419488 2.459224 2.508232 3.823955 6.287160 6.592968 0.000000 4.860140 2.818735 8.690982 6.572863 6.592079 5.238627 4.335704 3.834266 5.780065 5.022231 2.458319 1.419496 3.822593 2.509106 6.592263 6.288665 2.830305 0.000000 3.891467 7.442418 2.508695 9.328743 1.461160 6.568692 3.830435 5.018874 2.511197 5.230447 5.818397 6.647502 4.335299 6.335947 2.936061 4.322842 6.646335 8.044990 0.000000 7.447751 3.883937 9.425795 2.405008 6.584327 1.462306 5.025793 3.833883 5.243288 2.517972 6.648735 5.815499 6.341152 4.331868 4.339798 2.952985 8.045757 6.640802 7.275777 0.000000 4.224640 5.072684 7.970144 8.901385 6.611397 7.191638 4.988998 5.191534 6.281139 6.603180 2.450470 2.834181 3.801779 4.317856 7.463274 7.595334 1.406633 2.449917 8.033168 8.649626 0.000000 5.071464 4.225175 8.925048 7.957503 7.193282 6.610001 5.190952 4.989067 6.600991 6.283228 2.833176 2.450824 4.316362 3.802781 7.594201 7.464499 2.449638 1.406678 8.651508 8.028222 1.421306 0.000000 4.199957 8.618737 1.467067 10.750645 2.467746 7.992526 4.904441 6.234113 3.785958 6.632594 6.453092 7.496182 5.015712 7.430643 4.436013 5.818866 7.006227 8.832356 1.538360 8.767781 8.411066 9.234093 0.000000 8.587979 4.168219 10.806298 1.469749 7.975983 2.451624 6.208092 4.877413 6.613725 3.766655 7.463051 6.418758 7.400806 4.983180 5.808521 4.428238 8.798141 6.971625 8.738073 1.530032 9.198766 8.375640 10.224636 0.000000 4.978629 6.193011 5.018793 7.184644 2.688486 4.586273 3.468170 3.945964 2.195419 3.450025 5.992442 6.275941 4.702383 5.412914 1.093944 2.140871 7.206074 7.671278 2.583464 4.959838 8.436613 8.640017 4.096394 6.457236 0.000000 6.191087 4.981945 7.273156 4.929087 4.587099 2.690181 3.945886 3.469146 3.450695 2.195172 6.276952 5.993315 5.413363 4.703304 2.141588 1.093944 7.672008 7.207729 4.940650 2.604698 8.641236 8.437991 6.461960 4.100638 2.443159 0.000000 1.708538 6.264945 2.633863 8.945474 1.046523 6.172998 2.574637 4.015249 2.044183 4.815369 3.849346 4.914183 2.410373 5.008524 3.355911 4.511476 4.505542 6.232916 2.192470 7.249075 5.906979 6.648755 2.617473 8.568695 3.719410 5.463492 0.000000 6.258165 1.709512 9.015145 2.575933 6.169817 1.045131 4.008979 2.568688 4.809090 2.039760 4.910779 3.846718 5.003288 2.406697 4.506210 3.352310 6.230373 4.505587 7.231666 2.183348 6.647666 5.906869 8.584950 2.601082 5.458342 3.716864 6.548246 0.000000 2.450905 5.815548 5.910989 9.543323 5.021893 7.317615 4.141495 4.941861 5.096706 6.367797 2.160170 3.437177 2.682566 4.686227 6.470945 6.988931 1.094239 3.924154 6.332080 8.750449 2.190994 3.454203 6.464826 9.613780 7.283571 8.082482 4.140367 7.069900 0.000000 5.814212 2.451218 9.586775 5.908539 7.320494 5.021914 4.941595 4.141813 6.366682 5.099523 3.436474 2.160097 4.685176 2.683517 6.989086 6.473294 3.924112 1.094184 8.748220 6.324363 3.454221 2.190759 9.647651 6.431823 8.082644 7.286159 7.073371 4.142515 5.017665 0.000000 4.493291 7.707245 2.821468 9.435424 2.132758 6.655165 4.238727 5.308927 2.903554 5.371457 6.311959 7.064544 4.854889 6.659800 3.045678 4.364067 7.184046 8.463407 1.115264 7.256326 8.552087 9.120848 2.181952 8.685727 2.533770 4.864154 2.864884 7.384812 6.906626 9.121461 0.000000 4.606050 7.592281 3.437744 9.094457 2.127171 6.466658 4.181282 5.198483 2.798659 5.191430 6.344604 7.043367 4.889936 6.576138 2.812439 4.128994 7.266264 8.449642 1.110875 7.022619 8.624948 9.150211 2.155668 8.533017 2.227995 4.587356 2.987155 7.200348 7.030206 9.077574 1.786158 0.000000 7.761079 4.459651 9.613839 2.615978 6.746398 2.135215 5.362704 4.270531 5.454251 2.949997 7.083969 6.309395 6.703624 4.850713 4.463949 3.139977 8.479359 7.161407 7.343463 1.111165 9.119500 8.532924 8.810254 2.160134 4.974591 2.642886 7.465090 2.814741 9.148381 6.866962 7.421328 6.932114 0.000000 7.584214 4.618427 9.167470 3.363791 6.451865 2.127143 5.190915 4.178508 5.176885 2.788309 7.046378 6.351455 6.572597 4.895464 4.108932 2.790842 8.454347 7.278931 6.984353 1.109051 9.159461 8.637567 8.513216 2.150780 4.565186 2.200684 7.197257 3.002789 9.079381 7.046952 6.807954 6.747429 1.791837 0.000000 4.878833 6.143573 8.430643 9.959585 7.381956 8.287164 5.962442 6.260678 7.189596 7.682029 3.443515 3.929760 4.679579 5.413416 8.431618 8.637075 2.172855 3.440695 8.760915 9.745186 1.095585 2.184980 8.985504 10.280756 9.370670 9.694197 6.587249 7.736465 2.532391 4.362044 9.299380 9.398257 10.209409 10.249085 0.000000 6.142435 4.879116 9.980823 8.428957 8.288847 7.381033 6.260138 5.962541 7.679933 7.191858 3.928800 3.443822 5.411965 4.680551 8.636118 8.433075 3.440388 2.172937 9.747112 8.754389 2.184804 1.095630 10.316540 8.950311 9.693152 9.372332 7.737492 6.588132 4.362047 2.532078 10.210910 10.239434 9.269239 9.413689 2.514163 0.000000 5.307986 9.551260 2.139854 11.441847 3.416896 8.717979 5.872717 7.139630 4.643357 7.387084 7.543606 8.549985 6.093151 8.401373 5.045312 6.421656 8.116368 9.903108 2.169957 9.362307 9.521438 10.335548 1.110680 10.846879 4.486611 6.923055 3.702113 9.387340 7.566521 10.692933 2.495162 2.454894 9.351380 9.023949 10.090579 11.420106 0.000000 4.066174 8.623894 2.039075 10.842551 2.724248 8.163765 4.965997 6.309739 3.999559 6.809410 6.304600 7.389734 4.935324 7.420661 4.768670 6.104017 6.768681 8.680424 2.180263 8.999996 8.149589 9.013577 1.102530 10.457963 4.545915 6.797676 2.693311 8.686523 6.190156 9.522778 3.099302 2.504505 8.959364 8.870748 8.680199 10.078632 1.799597 0.000000 9.529904 5.277076 11.511873 2.135289 8.714310 3.405734 7.123253 5.853561 7.380507 4.632336 8.522399 7.512605 8.379974 6.064841 6.424613 5.048901 9.873456 8.081698 9.346064 2.165671 10.302187 9.485666 10.859670 1.110149 6.933279 4.503063 9.382935 3.686557 10.664881 7.530896 9.231006 9.064728 2.496213 2.439695 11.385892 10.052932 11.399984 11.132442 0.000000 8.522779 4.006095 10.819126 2.140694 8.075401 2.678377 6.219340 4.883205 6.722943 3.930668 7.297614 6.221173 7.324919 4.856735 6.032136 4.708321 8.587658 6.696001 8.899219 2.171305 8.927597 8.073592 10.375673 1.110289 6.733924 4.509563 8.600970 2.671943 9.425678 6.131610 8.768868 8.826526 3.083242 2.512448 9.992109 8.611764 11.035121 10.673203 1.808564 0.000000 4.322610 8.986695 0.991270 11.414869 3.220669 8.560819 5.357302 6.699037 4.451873 7.222066 6.574569 7.692071 5.247911 7.775016 5.228749 6.542968 6.964495 8.955494 2.700629 9.411393 8.330347 9.236425 2.027510 10.763176 5.010009 7.238876 3.059501 9.097011 6.339061 9.817599 2.601428 3.701568 9.677085 9.052338 8.815752 10.289619 2.442905 2.879522 11.433241 10.708197 0.000000 9.425960 4.215037 12.137343 0.988896 9.258243 3.645107 7.189945 5.755354 7.884487 4.999057 7.873624 6.612271 8.155282 5.364821 7.312598 5.974795 9.069058 6.777611 10.192403 3.268176 9.181959 8.128449 11.606888 2.037031 8.087170 5.837293 9.708606 3.191467 10.012890 5.990682 10.278262 10.006982 3.578191 4.132596 10.211515 8.486352 12.324709 11.705108 2.532475 2.339034 12.188120 0.000000 C18H18N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,23,24,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;s11;s1s7s11;s2s8s12;s9;s10s15;s11;s12;s5;s6;s17;s18s21;s3s19;s4s20;s15;s16;s5;s6;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2617086 0.1723587 0.1050054 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= 16290 NPrTT= 83994 LenC2= 13660 LenP2D= 42571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.17D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.36895480596 -1105.47514453387 -0.106189727908 -1105.51529345103 -0.040148917159 -1105.03779359154 0.477499859486 -1105.69668129138 -0.658887699838 -1105.73008520740 -0.033403916016 -1105.73576218323 -0.005676975831 -1105.73800793615 -0.002245752920 -1105.73820141268 -0.000193476532 -1105.73822458634 -0.000023173664 -1105.73822659766 -0.000002011319 -1105.73816475925 0.000061838417 -1105.73816402397 0.000000735276 -1105.73816432827 -0.000000304295 -1105.73816505267 -0.000000724408 -1105.73816547240 -0.000000419726 -1105.73816547802 -0.000000005622 -1105.73816547888 -0.000000000862 -1105.73816547895 -0.000000000063 -1105.73816547894 0.000000000010 -1105.73816547900 -0.000000000063 -1105.73816548 21 1.100446840523e+03 -6.528784934424e+03 2.349168593130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271961. 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= 38226 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= 1.63D-14 1.00D-09 XBig12= 3.85D+03 5.81D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.09D+03 4.69D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 3.38D+00 1.94D-01. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.86D-03 3.19D-03. 93 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.84D-07 4.70D-05. 17 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.18D-11 2.92D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.33D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-13 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.474 2.131 381.557 3.990 -0.225 108.895 671.216 2.1861039 .470 8.779 0.981 176.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4596.500S 2017-04-25T17:50:38.000+02:00 -18.76846 -18.76727 -18.73636 -18.73630 -14.01314 -14.01157 -9.97079 -9.97076 -9.96021 -9.95973 -9.95938 -9.95769 -9.94809 -9.94359 -9.92243 -9.92197 -9.91681 -9.91641 -9.91341 -9.91308 -9.90871 -9.90835 -9.90283 -9.90254 -0.93621 -0.93568 -0.92700 -0.92459 -0.86346 -0.85839 -0.78490 -0.77048 -0.72060 -0.71239 -0.69323 -0.68057 -0.67557 -0.64450 -0.60884 -0.59386 -0.58747 -0.56884 -0.55540 -0.53900 -0.51617 -0.49173 -0.48714 -0.47923 -0.46894 -0.46556 -0.44561 -0.43628 -0.43356 -0.42363 -0.41644 -0.41204 -0.40255 -0.38963 -0.38588 -0.38000 -0.37480 -0.37343 -0.37111 -0.36441 -0.35958 -0.35703 -0.34859 -0.33553 -0.33480 -0.33303 -0.33165 -0.30875 -0.30107 -0.29470 -0.29288 -0.28459 -0.28296 -0.23651 -0.23248 -0.22970 -0.22824 -0.22359 -0.21747 -0.20101 -0.19367 -0.15941 -0.11620 -0.06707 -0.04431 -0.01836 0.02032 0.02928 0.03107 0.03302 0.07476 0.07788 0.07928 0.09407 0.10158 0.10799 0.11229 0.11667 0.12193 0.12302 0.12811 0.13372 0.14163 0.14338 0.15327 0.16029 0.16249 0.16699 0.16811 0.17102 0.17786 0.18401 0.19012 0.19366 0.20576 0.20840 0.21165 0.21619 0.21677 0.22343 0.23800 0.24565 0.25071 0.25524 0.26135 0.27071 0.27229 0.28643 0.28768 0.29144 0.29400 0.30334 0.30372 0.31134 0.31267 0.31771 0.31860 0.32101 0.32791 0.33385 0.33952 0.34162 0.34960 0.35342 0.35959 0.36430 0.36577 0.37057 0.37246 0.37423 0.37805 0.39361 0.39767 0.40271 0.40791 0.41160 0.41555 0.42519 0.42994 0.43525 0.43624 0.44201 0.45942 0.48396 0.49818 0.50315 0.50372 0.50570 0.51241 0.52115 0.52579 0.53308 0.55002 0.56356 0.57127 0.58404 0.58995 0.60829 0.62162 0.62622 0.63146 0.63576 0.64315 0.65000 0.66082 0.66467 0.68055 0.68884 0.70307 0.71028 0.74900 0.75943 0.76461 0.77004 0.79582 0.80652 0.83467 0.84526 0.85201 0.85575 0.86068 0.86884 0.88856 0.89768 0.91887 0.92662 0.93476 0.94651 0.96352 0.97034 0.97840 0.98829 0.99322 1.00935 1.01703 1.03992 1.04546 1.05081 1.06642 1.07318 1.07750 1.08374 1.08744 1.09716 1.10284 1.14040 1.14149 1.15982 1.17304 1.20275 1.22027 1.22433 1.25302 1.25795 1.26882 1.28080 1.31648 1.31956 1.37413 1.38754 1.46112 1.47045 1.50151 1.57161 1.61648 1.62167 1.69317 1.76558 22.24764 22.45233 22.48784 22.49157 22.51930 22.58055 22.58201 22.59065 22.59364 22.61129 22.65916 22.66457 22.71276 22.73832 22.74323 22.76031 22.79651 22.81333 31.53288 31.57159 41.45871 41.46211 41.56168 41.59343 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 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 H -0.311190 -0.318221 -0.425692 -0.455578 -0.392846 -0.390552 0.127639 0.131920 0.264728 0.268626 0.283170 0.285804 -0.171595 -0.167799 -0.387336 -0.391579 -0.393038 -0.394614 -0.376561 -0.331947 -0.232972 -0.232587 -0.357847 -0.351604 0.239232 0.237657 0.406069 0.398808 0.293119 0.290360 0.211724 0.213767 0.238131 0.196417 0.232903 0.232160 0.195294 0.234767 0.199739 0.207309 0.337740 0.356473 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.311190 -0.318221 -0.087953 -0.099106 0.013222 0.008256 0.127639 0.131920 0.264728 0.268626 0.283170 0.285804 -0.171595 -0.167799 -0.148103 -0.153922 -0.099919 -0.104254 0.048930 0.102601 -0.000069 -0.000428 0.072215 0.055444 0.00000 7.32850084e-01 -2.30173695e+00 8.20333805e-01 3.13473530e+02 2.13066685e+00 3.81557150e+02 3.98962285e+00 -2.25412486e-01 1.08894655e+02 -6.7669 -2.6228 -0.0006 0.0004 0.0007 5.3248 25.7326 35.5799 49.3146 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 25.6803 35.5567 49.3074 54.8815 66.7962 78.4975 98.5250 105.5025 131.6768 133.1602 169.2789 174.8846 185.7108 220.1213 239.2677 257.6712 271.0670 288.4275 304.8658 320.9669 341.4947 358.6092 384.4059 388.2228 424.9135 427.4102 427.5110 449.6631 485.3278 495.0657 498.5170 506.0088 563.3822 605.7817 623.2717 663.3051 666.1708 704.6523 725.5529 732.9923 762.5024 802.8174 810.2532 826.7562 846.2955 852.2108 855.6359 856.7294 880.5526 886.3671 904.2880 910.7693 929.6134 946.5293 975.0463 996.0642 1011.4042 1017.9522 1021.1877 1040.2870 1046.5452 1055.5693 1064.1688 1085.7760 1130.1814 1133.6016 1163.1395 1164.6070 1177.2435 1185.8561 1193.0653 1229.5385 1243.4097 1251.9198 1267.2760 1275.9723 1295.6195 1318.6252 1320.9505 1325.4669 1358.0047 1370.6833 1373.4877 1383.8278 1386.7020 1390.4103 1404.3483 1407.7773 1452.2566 1458.8534 1461.2721 1464.3134 1471.5733 1473.2683 1477.3705 1500.8497 1538.3037 1541.7807 1566.9370 1590.4443 1609.4302 1642.3641 2904.5414 2946.3967 2952.2087 2964.1851 2977.0247 3003.2351 3013.2837 3086.7886 3116.3438 3130.1972 3135.5444 3145.4316 3148.3312 3163.1084 3168.3409 3170.3699 3554.7606 3589.1992 5.3621 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