Gaussian 09 GINC-KIMIK2075 CBGUSER 000281628 EM64L-G09RevD.01 25-Apr-2018 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 276.2047999999998 0 1 AuxInfo=1/0/N:16,22,20,21,14,18,19,10,12,6,7,11,13,17,8,9,15,5,4,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40O1ONN2C3CCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3s6;s5s6;s5;s8;s9;s9;s1s3;s10s12;s4s11;s13;s15;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s10;s11;s11;s12;s14;s16;s16;s16;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5142.inp" -scrdir="/scratch/" chk=000281628.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281628 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 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 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 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 4 40 5 7 13 15 8 9 7 8 23 24 25 26 10 11 12 14 27 15 28 29 14 30 16 31 17 32 33 34 18 19 20 35 21 36 22 37 22 38 39 1.2209 1.395 1.0127 1.441 1.5079 1.4037 1.3028 1.4289 1.3994 1.5462 1.5026 1.1049 1.1058 1.1101 1.1067 1.3818 1.4989 1.415 1.4065 1.0865 1.5125 1.1137 1.1262 1.3899 1.0905 1.5047 1.0882 1.4887 1.0983 1.1035 1.0973 1.4035 1.4024 1.3971 1.0902 1.3971 1.0961 1.3988 1.0883 1.3987 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 2 3 3 8 7 7 7 8 8 23 3 3 3 6 6 25 5 5 6 5 5 11 8 8 14 9 9 9 15 15 28 9 9 14 1 1 3 10 10 12 4 4 11 13 13 13 32 32 33 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 7 13 13 15 8 9 9 8 23 24 23 24 24 6 25 26 25 26 26 6 10 10 11 12 12 14 27 27 15 28 29 28 29 29 14 30 30 3 16 16 12 31 31 11 17 17 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 102.1253 108.7112 128.4233 121.2142 114.3217 108.9068 130.772 120.1762 103.9602 111.5735 111.8672 111.5857 111.2364 106.7225 105.6739 108.8399 111.0049 111.3789 111.4948 108.4225 110.9412 121.5132 127.5187 124.7088 117.1963 118.0889 118.3122 121.194 120.4916 115.2691 110.8349 109.1572 107.5799 108.9782 104.4556 122.1829 118.5662 119.2449 122.2462 121.6618 116.0839 120.437 119.5017 120.052 118.2265 126.5362 115.2142 112.6282 109.4127 112.4071 106.9169 108.4206 106.7458 119.6664 120.3639 119.9697 119.894 119.7656 120.3349 119.8371 120.0001 120.1626 120.1181 119.8484 120.0329 120.2047 119.7522 120.0431 119.9723 120.0018 120.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 7 7 13 13 5 5 5 13 13 13 5 5 7 7 2 2 3 3 9 9 3 3 8 8 8 8 8 23 23 23 24 24 24 7 7 23 23 24 24 5 5 6 6 5 5 5 12 12 12 5 5 11 11 8 8 27 27 9 9 28 28 29 29 9 9 30 30 1 1 1 3 3 3 4 4 11 11 15 15 19 19 15 15 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 5 5 5 5 7 7 7 7 7 7 13 13 13 13 15 15 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 8 9 8 9 6 25 26 6 25 26 1 16 1 16 11 17 6 10 6 10 11 12 11 12 3 25 26 3 25 26 3 25 26 5 10 5 10 5 10 14 27 14 27 15 28 29 15 28 29 14 30 14 30 12 31 12 31 4 17 4 17 4 17 10 31 10 31 32 33 34 32 33 34 18 19 18 19 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 -179.0502 -10.3411 165.1816 154.9158 -29.5615 13.7983 -105.9233 134.8223 -152.7207 87.5577 -31.6968 -3.5519 175.4242 160.0784 -20.9456 -178.7329 -0.5721 2.5053 -179.2455 -173.5733 4.6759 -0.6203 -179.7064 174.479 -4.6072 -11.7196 106.3164 -132.4247 -132.1131 -14.0771 107.1817 108.4092 -133.5548 -12.2959 5.9915 -172.1266 126.3768 -51.7413 -114.5629 67.319 -1.443 179.0945 176.4952 -2.9673 -69.9313 167.5889 53.0721 109.1474 -13.3324 -127.8493 1.6176 -179.2739 -177.5308 1.5777 -1.6138 179.5004 177.8526 -1.0332 -10.5813 171.0521 113.6225 -64.7442 -133.6797 47.9536 1.541 -179.5794 -177.5617 1.318 128.1993 9.4388 -108.9691 -50.7832 -169.5438 72.0483 -53.4098 126.5378 124.799 -55.2534 -179.305 1.5441 0.7471 -178.4037 179.5648 -0.5927 -0.4878 179.3547 -0.4413 179.8327 178.7046 -1.0213 -0.0777 180.0 -179.9199 0.1578 -0.1235 -179.962 179.6019 -0.2366 0.3843 -179.7773 -179.6936 0.1449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12624 LenP2D= 40346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.97D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00365 0.00701 0.00771 0.00887 0.00928 0.01338 0.01397 0.01468 0.01535 0.01634 0.01746 0.01908 0.01984 0.02035 0.02065 0.02085 0.02105 0.02108 0.02109 0.02112 0.02117 0.02119 0.02138 0.02196 0.02206 0.02715 0.03213 0.03746 0.04246 0.04421 0.05154 0.05662 0.06016 0.06299 0.07007 0.07547 0.07961 0.07969 0.08108 0.10435 0.10626 0.13695 0.15339 0.15902 0.15988 0.15991 0.15998 0.16000 0.16001 0.16004 0.16010 0.16029 0.16120 0.16419 0.21365 0.21998 0.22031 0.22121 0.22192 0.22975 0.23473 0.23590 0.23710 0.24467 0.24802 0.24954 0.25230 0.26510 0.26918 0.27966 0.30444 0.30847 0.31057 0.31313 0.31833 0.32160 0.32584 0.32744 0.32898 0.33019 0.33169 0.33251 0.33747 0.33876 0.33986 0.34079 0.34558 0.34695 0.34760 0.34989 0.35016 0.35025 0.35068 0.35231 0.36511 0.36691 0.38365 0.40723 0.41725 0.42003 0.42923 0.44593 0.45299 0.45373 0.45563 0.45776 0.45989 0.46233 0.47132 0.47932 0.65306 0.71734 0.88358 RFO step: Lambda=-2.30120009D-07. 1 2 3 0.00218603 0.00000231 0.00000000 0.00000164 0.00000012 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 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 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 2.40518 2.79367 1.87428 2.73038 2.83333 2.63028 2.49428 2.68853 2.68484 2.93442 2.87629 2.08436 2.09365 2.09236 2.07812 2.64922 2.86629 2.68788 2.67542 2.07051 2.89589 2.09340 2.08707 2.66621 2.07217 2.88788 2.06957 2.82611 2.08536 2.07908 2.09116 2.68863 2.68925 2.66541 2.06544 2.66802 2.07029 2.67345 2.07105 2.67163 2.07079 2.07111 1.76259 1.88172 2.23263 2.15197 1.96486 1.89217 2.27208 2.11499 1.78432 1.95526 1.93490 1.97179 1.93564 1.88203 1.80851 1.90869 1.93862 1.93179 1.97154 1.90280 1.91895 2.11723 2.24694 2.18687 2.02641 2.06965 2.06761 2.10614 2.10942 2.03251 1.90892 1.90249 1.86725 1.87516 1.87102 2.14534 2.05781 2.07953 2.14344 2.10551 2.03419 2.09135 2.09937 2.09202 2.01497 2.22534 2.04196 1.96749 1.87568 1.93892 1.90748 1.89071 1.88159 2.11591 2.09285 2.07393 2.10272 2.08294 2.09753 2.10192 2.09114 2.08948 2.10084 2.08791 2.09442 2.10080 2.08632 2.09606 2.08595 2.09831 2.09892 -3.10908 -0.31300 2.73202 2.63509 -0.60308 0.48462 -1.57586 2.60640 -2.47447 1.74824 -0.35268 -0.07475 3.07746 2.84601 -0.28496 -3.13005 -0.03639 0.00252 3.13318 -3.05285 0.07780 -0.00638 -3.12289 3.02807 -0.08844 -0.45629 1.58808 -2.55587 -2.57228 -0.52791 1.61133 1.60758 -2.63123 -0.49200 0.28996 -2.83966 2.39451 -0.73510 -1.77338 1.38019 -0.01321 3.13568 3.11521 -0.01909 -1.12130 3.04324 1.00269 1.99464 -0.12400 -2.16455 0.04056 -3.13531 -3.07773 0.02959 -0.03476 3.13924 3.09952 -0.00967 -0.17467 3.00960 1.96586 -1.13306 -2.31300 0.87127 0.02068 3.13001 -3.08623 0.02310 2.42208 0.31921 -1.73522 -0.72989 -2.83275 1.39600 -0.76956 2.40650 2.32346 -0.78367 -3.08905 0.05352 0.01844 -3.12217 3.10446 -0.07580 -0.00349 3.09943 -0.01791 3.13062 3.12270 -0.01196 -0.01213 3.12901 -3.11509 0.02605 0.00214 -3.13511 3.13677 -0.00047 0.01283 -3.13311 -3.12830 0.00895 0.00012 -0.00002 -0.00003 -0.00006 -0.00002 -0.00002 0.00006 -0.00002 0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00006 0.00009 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00002 -0.00006 0.00001 0.00001 -0.00002 -0.00007 0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 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0.00004 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00004 -0.00003 0.00000 0.00006 -0.00003 -0.00002 0.00009 -0.00009 0.00013 -0.00028 0.00024 -0.00008 0.00011 -0.00002 0.00006 0.00005 -0.00004 -0.00014 0.00006 0.00003 -0.00009 -0.00005 0.00000 0.00005 -0.00003 -0.00004 0.00007 0.00006 0.00004 -0.00010 0.00003 0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00002 -0.00011 0.00009 -0.00002 0.00006 -0.00004 0.00003 0.00003 -0.00003 0.00007 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00007 -0.00007 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00050 -0.00003 0.00007 0.00013 0.00024 -0.00045 -0.00055 -0.00040 -0.00061 -0.00071 -0.00056 -0.00030 -0.00041 -0.00010 -0.00022 -0.00027 0.00036 0.00052 0.00036 0.00042 0.00027 -0.00047 -0.00057 -0.00035 -0.00045 0.00071 0.00076 0.00059 0.00103 0.00109 0.00091 0.00110 0.00116 0.00098 -0.00076 -0.00059 -0.00095 -0.00078 -0.00108 -0.00091 0.00009 -0.00016 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0.00016 0.00000 -0.00010 0.00009 -0.00006 -0.00003 -0.00016 -0.00002 0.00017 -0.00004 -0.00005 0.00009 -0.00005 0.00003 -0.00011 -0.00014 0.00021 0.00008 -0.00007 0.00008 -0.00001 0.00017 0.00014 -0.00031 0.00006 0.00005 -0.00011 -0.00049 0.00022 0.00021 0.00018 -0.00005 -0.00032 0.00015 0.00000 0.00004 0.00012 0.00001 -0.00012 0.00004 -0.00004 0.00000 0.00004 0.00004 -0.00009 0.00002 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00136 0.00038 0.00030 -0.00020 -0.00028 -0.00096 -0.00126 -0.00104 -0.00044 -0.00074 -0.00051 0.00098 0.00057 0.00037 -0.00003 0.00051 -0.00099 0.00036 0.00043 0.00045 0.00051 -0.00075 -0.00024 -0.00085 -0.00033 0.00115 0.00141 0.00141 0.00180 0.00206 0.00206 0.00195 0.00221 0.00221 -0.00094 -0.00102 -0.00154 -0.00161 -0.00161 -0.00168 -0.00029 -0.00011 -0.00021 -0.00003 0.00164 0.00184 0.00179 0.00111 0.00131 0.00126 -0.00005 -0.00013 0.00043 0.00035 -0.00008 0.00005 -0.00027 -0.00014 -0.00186 -0.00053 -0.00197 -0.00064 -0.00184 -0.00051 0.00025 0.00013 0.00033 0.00021 0.00292 0.00266 0.00281 0.00332 0.00305 0.00321 0.00173 0.00154 0.00019 0.00001 -0.00005 -0.00025 0.00013 -0.00007 0.00021 -0.00013 0.00003 -0.00031 -0.00018 -0.00012 0.00002 0.00008 -0.00015 -0.00020 0.00019 0.00014 0.00006 0.00016 0.00000 0.00011 0.00011 0.00000 0.00015 0.00005 0.00011 -0.00016 -0.00006 -0.00022 -0.00005 -0.00010 0.00018 -0.00014 -0.00001 0.00017 0.00004 0.00014 -0.00014 -0.00004 0.00011 0.00009 0.00002 -0.00002 0.00010 0.00000 0.00028 -0.00003 -0.00001 0.00005 0.00004 -0.00001 0.00001 0.00004 0.00000 -0.00003 0.00007 0.00015 0.00022 0.00001 -0.00007 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00009 0.00028 -0.00002 -0.00033 0.00026 0.00011 -0.00018 0.00007 0.00021 -0.00045 0.00045 -0.00074 0.00075 -0.00017 0.00022 0.00008 -0.00022 0.00021 -0.00004 -0.00024 0.00015 -0.00003 -0.00013 -0.00021 -0.00002 0.00022 -0.00007 -0.00009 0.00016 0.00001 0.00007 -0.00021 -0.00012 0.00023 0.00002 -0.00006 0.00008 -0.00003 0.00019 0.00003 -0.00022 0.00004 0.00011 -0.00015 -0.00046 0.00025 0.00018 0.00025 -0.00005 -0.00035 0.00015 -0.00004 0.00004 0.00018 -0.00006 -0.00012 0.00002 -0.00005 0.00003 0.00006 0.00000 -0.00006 0.00003 0.00007 -0.00010 -0.00002 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00085 0.00035 0.00037 -0.00007 -0.00005 -0.00141 -0.00182 -0.00143 -0.00105 -0.00146 -0.00107 0.00068 0.00016 0.00027 -0.00025 0.00024 -0.00063 0.00088 0.00079 0.00087 0.00078 -0.00122 -0.00081 -0.00119 -0.00078 0.00186 0.00218 0.00200 0.00283 0.00315 0.00297 0.00305 0.00337 0.00319 -0.00171 -0.00161 -0.00249 -0.00239 -0.00268 -0.00259 -0.00021 -0.00026 -0.00031 -0.00037 0.00189 0.00198 0.00203 0.00146 0.00155 0.00160 0.00025 0.00024 0.00064 0.00063 -0.00031 -0.00027 -0.00026 -0.00021 -0.00162 -0.00085 -0.00161 -0.00084 -0.00153 -0.00076 0.00029 0.00025 0.00030 0.00026 0.00312 0.00281 0.00298 0.00363 0.00332 0.00349 0.00168 0.00170 0.00079 0.00081 0.00001 -0.00014 -0.00001 -0.00016 0.00015 -0.00007 0.00017 -0.00006 -0.00014 -0.00007 0.00001 0.00008 -0.00018 -0.00016 0.00004 0.00007 0.00012 0.00009 0.00006 0.00003 0.00004 0.00007 0.00001 0.00004 2.40530 2.79352 1.87423 2.73016 2.83328 2.63018 2.49446 2.68839 2.68483 2.93459 2.87632 2.08450 2.09351 2.09232 2.07823 2.64932 2.86631 2.68786 2.67552 2.07051 2.89618 2.09337 2.08705 2.66626 2.07221 2.88787 2.06958 2.82614 2.08536 2.07905 2.09123 2.68878 2.68947 2.66542 2.06537 2.66804 2.07027 2.67346 2.07107 2.67161 2.07080 2.07113 1.76268 1.88200 2.23261 2.15164 1.96513 1.89228 2.27190 2.11506 1.78453 1.95480 1.93535 1.97106 1.93638 1.88186 1.80874 1.90877 1.93840 1.93200 1.97150 1.90256 1.91911 2.11720 2.24681 2.18666 2.02639 2.06987 2.06753 2.10605 2.10958 2.03252 1.90899 1.90228 1.86714 1.87539 1.87105 2.14529 2.05789 2.07951 2.14363 2.10554 2.03397 2.09138 2.09948 2.09187 2.01450 2.22559 2.04214 1.96773 1.87563 1.93857 1.90763 1.89067 1.88163 2.11609 2.09279 2.07380 2.10274 2.08289 2.09755 2.10198 2.09114 2.08942 2.10087 2.08798 2.09432 2.10078 2.08637 2.09604 2.08598 2.09827 2.09892 -3.10823 -0.31265 2.73239 2.63502 -0.60313 0.48320 -1.57768 2.60497 -2.47553 1.74678 -0.35376 -0.07407 3.07762 2.84628 -0.28521 -3.12981 -0.03702 0.00340 3.13397 -3.05198 0.07858 -0.00760 -3.12369 3.02688 -0.08922 -0.45443 1.59026 -2.55387 -2.56945 -0.52476 1.61430 1.61063 -2.62787 -0.48881 0.28825 -2.84126 2.39203 -0.73749 -1.77607 1.37760 -0.01341 3.13542 3.11490 -0.01946 -1.11941 3.04522 1.00472 1.99610 -0.12245 -2.16294 0.04081 -3.13507 -3.07708 0.03022 -0.03507 3.13897 3.09926 -0.00988 -0.17629 3.00875 1.96425 -1.13390 -2.31453 0.87050 0.02097 3.13026 -3.08593 0.02336 2.42520 0.32202 -1.73224 -0.72626 -2.82943 1.39949 -0.76788 2.40820 2.32425 -0.78286 -3.08904 0.05339 0.01844 -3.12232 3.10462 -0.07587 -0.00332 3.09937 -0.01805 3.13055 3.12271 -0.01188 -0.01231 3.12885 -3.11505 0.02611 0.00226 -3.13501 3.13683 -0.00045 0.01287 -3.13304 -3.12829 0.00899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000021 0.009467 0.002185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.368947e-07 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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 4 40 5 7 13 15 8 9 7 8 23 24 25 26 10 11 12 14 27 15 28 29 14 30 16 31 17 32 33 34 18 19 20 35 21 36 22 37 22 38 39 1.2728 1.4783 0.9918 1.4449 1.4993 1.3919 1.3199 1.4227 1.4208 1.5528 1.5221 1.103 1.1079 1.1072 1.0997 1.4019 1.5168 1.4224 1.4158 1.0957 1.5324 1.1078 1.1044 1.4109 1.0965 1.5282 1.0952 1.4955 1.1035 1.1002 1.1066 1.4228 1.4231 1.4105 1.093 1.4119 1.0955 1.4147 1.096 1.4138 1.0958 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 4 5 5 7 2 3 3 8 7 7 7 8 8 23 3 3 3 6 6 25 5 5 6 5 5 11 8 8 14 9 9 9 15 15 28 9 9 14 1 1 3 10 10 12 4 4 11 13 13 13 32 32 33 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 7 13 13 15 8 9 9 8 23 24 23 24 24 6 25 26 25 26 26 6 10 10 11 12 12 14 27 27 15 28 29 28 29 29 14 30 30 3 16 16 12 31 31 11 17 17 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 100.989 107.8147 127.9204 123.2986 112.5784 108.4134 130.1804 121.1797 102.2339 112.028 110.8613 112.9755 110.9039 107.8324 103.6202 109.3598 111.0749 110.6836 112.9607 109.0223 109.9479 121.3084 128.7402 125.2982 116.1045 118.5822 118.4651 120.673 120.8606 116.4545 109.373 109.0044 106.9857 107.4387 107.2018 122.9192 117.9038 119.1484 122.8099 120.6368 116.5504 119.8253 120.2849 119.8638 115.4491 127.5023 116.9957 112.7287 107.4685 111.092 109.2906 108.3299 107.8072 121.2326 119.9114 118.8273 120.477 119.3436 120.1794 120.4314 119.8135 119.7182 120.369 119.6285 120.0013 120.367 119.5375 120.0954 119.5163 120.2241 120.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 40 7 7 13 13 5 5 5 13 13 13 5 5 7 7 2 2 3 3 9 9 3 3 8 8 8 8 8 23 23 23 24 24 24 7 7 23 23 24 24 5 5 6 6 5 5 5 12 12 12 5 5 11 11 8 8 27 27 9 9 28 28 29 29 9 9 30 30 1 1 1 3 3 3 4 4 11 11 15 15 19 19 15 15 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 5 5 5 5 7 7 7 7 7 7 13 13 13 13 15 15 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 8 9 8 9 6 25 26 6 25 26 1 16 1 16 11 17 6 10 6 10 11 12 11 12 3 25 26 3 25 26 3 25 26 5 10 5 10 5 10 14 27 14 27 15 28 29 15 28 29 14 30 14 30 12 31 12 31 4 17 4 17 4 17 10 31 10 31 32 33 34 32 33 34 18 19 18 19 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 -178.1374 -17.9335 156.533 150.9798 -34.5538 27.7665 -90.2902 149.336 -141.7768 100.1665 -20.2073 -4.2831 176.3252 163.0645 -16.3272 -179.3388 -2.0852 0.1444 179.5179 -174.9156 4.4579 -0.3653 -178.9283 173.4958 -5.0672 -26.1434 90.9903 -146.4403 -147.3809 -30.2472 92.3221 92.1076 -150.7586 -28.1893 16.6135 -162.7003 137.1954 -42.1183 -101.6074 79.0789 -0.7567 179.6614 178.4882 -1.0936 -64.2458 174.3648 57.45 114.2847 -7.1046 -124.0195 2.3238 -179.6399 -176.3407 1.6956 -1.9916 179.8649 177.5894 -0.554 -10.0079 172.4372 112.6354 -64.9196 -132.5252 49.9199 1.1851 179.3364 -176.8279 1.3234 138.7748 18.2896 -99.4208 -41.8194 -162.3046 79.985 -44.0923 137.8824 133.1245 -44.9008 -176.9896 3.0667 1.0566 -178.8871 177.8727 -4.3429 -0.1999 177.5844 -1.026 179.3713 178.9173 -0.6854 -0.6948 179.2789 -178.4813 1.4924 0.1226 -179.6284 179.7238 -0.0272 0.7353 -179.5138 -179.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:16,22,20,21,14,18,19,10,12,6,7,11,13,17,8,9,15,5,4,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40O1ONN2C3CCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3s6;s5s6;s5;s8;s9;s9;s1s3;s10s12;s4s11;s13;s15;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s10;s11;s11;s12;s14;s16;s16;s16;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930006 0.000000 2.300004 4.554352 0.000000 4.001446 1.394992 3.535028 0.000000 2.953027 4.509374 1.440994 3.238020 0.000000 4.620940 6.039424 2.433944 5.041278 2.415453 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8.781566 6.712448 7.830493 8.524691 4.040674 4.632576 5.596969 7.620344 6.563461 6.655715 7.824800 0.000000 2.454617 4.503897 4.293301 3.895498 4.586965 6.637216 5.696586 6.005095 4.108834 6.871802 2.840072 5.302916 3.384835 6.562752 2.736759 4.146926 2.185334 3.444893 1.095548 3.919787 2.174192 3.441028 7.562421 7.040551 5.969868 6.032772 7.943947 3.320614 2.106137 5.422009 7.465328 4.692531 3.713512 5.028886 4.347882 0.000000 7.144978 4.628041 8.001755 5.251463 8.019876 10.063335 9.096448 9.280882 7.198428 9.836820 5.852673 7.927842 7.578939 9.218242 4.712833 8.061279 3.449193 2.172319 3.920526 1.095953 3.438215 2.180161 10.643762 10.846960 8.783973 9.669561 10.861250 5.712937 6.081398 7.604741 9.850566 7.985211 7.649331 9.149942 2.501775 5.015719 0.000000 4.777961 5.968380 6.712320 5.826539 7.071006 9.090390 8.041862 8.492140 6.496820 9.325296 5.085367 7.570597 5.678912 8.905259 4.697781 6.047451 3.449410 3.920110 2.172460 3.438844 1.095813 2.180191 9.994169 9.484065 8.218293 8.268741 10.407251 5.230802 4.465835 7.478967 9.731105 6.519370 5.276666 6.898828 5.012937 2.495307 4.347167 0.000000 6.745405 6.029948 8.251766 6.350786 8.478186 10.562582 9.492553 9.871420 7.738245 10.584787 6.253469 8.654392 7.445826 10.026257 5.438065 7.789115 3.943402 3.444183 3.444944 2.182578 2.182090 1.095986 11.326623 11.150055 9.412551 9.860020 11.665581 6.188427 6.029225 8.387120 10.752887 7.974791 7.097331 8.777053 4.347186 4.345693 2.514427 2.515549 0.000000 5.514956 0.991827 4.559980 1.930865 4.625444 5.760272 4.915265 5.347770 4.555883 6.008439 4.344342 5.321722 5.003354 6.005459 3.087462 5.443841 3.769906 3.817334 4.984353 5.045609 5.969985 6.005028 5.936596 6.790493 4.160594 5.685810 6.783377 4.929594 5.054935 5.677178 6.786447 4.848963 5.805970 6.403967 3.259917 5.369698 5.473781 6.930267 6.985568 0.000000 0.5065159 0.1870677 0.1644589 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= 250 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12580 LenP2D= 40171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 249 249 249 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.984313948196 -954.974387529948 0.009926418248 -955.212036421614 -0.237648891666 -955.241169840517 -0.029133418902 -955.356948883978 -0.115779043461 -955.360898368172 -0.003949484194 -955.362454891276 -0.001556523104 -955.362722905360 -0.000268014084 -955.362749659470 -0.000026754110 -955.363105746716 -0.000356087245 -955.363114136799 -0.000008390084 -955.363111505847 0.000002630952 -955.363114767077 -0.000003261230 -955.363114867357 -0.000000100280 -955.363114874222 -0.000000006866 -955.363114874459 -0.000000000236 -955.363114874562 -0.000000000103 -955.363114874538 0.000000000024 -955.363114875 18 9.515174197269e+02 -5.745358593718e+03 2.079285660697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30875031e+00 5.48402409e-01 8.58531143e-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 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 -0.043216242 -0.013560181 -0.052166516 -0.010585009 0.007376882 0.046470265 0.008839177 0.003968544 -0.000178720 0.032147899 -0.015168651 -0.019232809 0.015219608 0.006393274 0.003844438 0.006998728 0.003214747 0.001526734 -0.004565638 0.005626833 0.004750073 -0.010239185 0.011045732 0.000319978 -0.009998986 -0.006055465 -0.006164156 0.002457836 -0.007638301 -0.000162436 -0.005576608 0.003280516 -0.015932760 -0.005632822 0.001105180 -0.002265741 0.041975692 0.004373003 0.043773944 0.009105881 -0.010800672 -0.000138613 -0.008778408 0.005751241 -0.015678764 -0.005229294 0.014664505 0.003404739 0.009841272 -0.005495499 0.008848820 -0.002510146 -0.005418025 0.006579048 0.008504782 0.006298492 -0.008986694 -0.006619285 -0.005482044 0.004436786 -0.001442229 0.006847693 -0.005461760 -0.009895318 0.004061626 -0.002261094 -0.000206420 0.000674034 -0.000156295 0.000153270 0.001265303 -0.000760177 0.001683571 0.000121360 -0.001862405 -0.002747840 -0.001898229 0.001345372 0.005868357 -0.001225302 0.001755180 0.002449540 -0.000162717 0.003765496 -0.000561181 -0.008547842 0.011681659 -0.003342303 -0.001628342 -0.000758963 0.000710422 -0.005141776 -0.000298660 0.002828578 -0.001025706 0.004525673 0.000429323 -0.003624029 -0.001749487 0.005448507 0.001695635 -0.000685465 0.000441191 -0.002136403 0.001403464 -0.001211006 -0.000534212 0.000569569 -0.004298249 -0.002242895 0.002211362 -0.000673580 0.003921834 -0.003100175 -0.005146152 0.001859927 -0.000947557 -0.012627733 0.004239931 -0.012263356 0.052166516 0.011604054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.378433267276 -955.378475375509 -0.000042108233 -955.378474695116 0.000000680393 -955.378475586603 -0.000000891486 -955.378475605191 -0.000000018589 -955.378475620440 -0.000000015249 -955.378475621125 -0.000000000685 -955.378475621272 -0.000000000146 -955.378475621248 0.000000000024 -955.378475621 9 9.506316903472e+02 -5.712780629846e+03 2.063479598579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786545 -18.732606 -14.044234 -14.035487 -10.003344 -9.949859 -9.944044 -9.939382 -9.917568 -9.916812 -9.913984 -9.912472 -9.904147 -9.902520 -9.901670 -9.901612 -9.899941 -9.899598 -9.899148 -9.898332 -9.896678 -9.896419 -0.962850 -0.946739 -0.877016 -0.800171 -0.774157 -0.763127 -0.727705 -0.696799 -0.679742 -0.673495 -0.666733 -0.657393 -0.628985 -0.586490 -0.569899 -0.550439 -0.536703 -0.530371 -0.502434 -0.478626 -0.472384 -0.450789 -0.443961 -0.429388 -0.427561 -0.417332 -0.408384 -0.399027 -0.395131 -0.389708 -0.386140 -0.375744 -0.371456 -0.361975 -0.359423 -0.355972 -0.353554 -0.347347 -0.337453 -0.336176 -0.329463 -0.320115 -0.315365 -0.308172 -0.306795 -0.299386 -0.295628 -0.291092 -0.252723 -0.232224 -0.221310 -0.216405 -0.211799 -0.203545 -0.194430 -0.186950 -0.059308 -0.045834 -0.033351 -0.028685 -0.008008 0.000864 0.026975 0.067098 0.070096 0.081618 0.086064 0.093395 0.098306 0.104570 0.107954 0.113611 0.122771 0.134403 0.136058 0.137617 0.143784 0.146865 0.150833 0.155303 0.161710 0.167318 0.173082 0.180062 0.181706 0.185307 0.196186 0.200249 0.208467 0.209692 0.221831 0.223963 0.225842 0.232724 0.240828 0.245793 0.258524 0.260931 0.269118 0.274606 0.287123 0.290904 0.292465 0.294759 0.302002 0.305306 0.314363 0.321506 0.323467 0.330637 0.336948 0.346953 0.351045 0.355502 0.362139 0.368241 0.372578 0.373792 0.380786 0.383373 0.389992 0.395379 0.399531 0.405086 0.407783 0.412232 0.421528 0.428153 0.429898 0.435005 0.442793 0.449240 0.458222 0.460191 0.465891 0.475995 0.480945 0.493786 0.504664 0.508537 0.514905 0.522694 0.529665 0.544409 0.551795 0.557887 0.570755 0.587874 0.594468 0.614895 0.625641 0.628051 0.631459 0.637111 0.658592 0.662188 0.670018 0.682780 0.688788 0.696306 0.718073 0.742668 0.752072 0.757695 0.767249 0.793855 0.801267 0.822515 0.835585 0.856413 0.860777 0.884095 0.911648 0.918720 0.928978 0.934557 0.947561 0.950884 0.974589 0.984448 1.004690 1.005891 1.018083 1.034760 1.040173 1.056336 1.066046 1.079979 1.092276 1.100844 1.124420 1.126590 1.142517 1.162016 1.164943 1.188058 1.198639 1.209569 1.233962 1.251580 1.266300 1.303243 1.310168 1.380984 1.409703 1.427212 1.462201 1.474658 1.518766 1.539430 1.636497 1.739550 22.301699 22.381910 22.428203 22.532556 22.538027 22.562977 22.571416 22.598866 22.614087 22.624332 22.647247 22.687361 22.691032 22.694991 22.711697 22.720492 22.787948 22.805659 31.515630 31.542002 41.459323 41.575448 29.118498 29.117105 22.045067 22.047405 15.958546 15.958116 15.953643 15.953849 15.956371 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6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13248 0.85922 0.96605 0.87824 1.07086 1.29361 1.02236 0.34254 0.43264 0.29655 1.13254 0.85923 0.96401 0.94147 1.13714 1.29959 0.93545 0.40402 0.53132 0.23474 1.15923 0.83095 0.82210 0.74304 1.03898 0.95715 1.07580 0.22650 0.11846 0.25643 1.16027 0.82968 0.92809 0.83814 1.02067 0.89349 0.83118 0.24787 0.27935 0.05671 1.17435 0.81372 0.75572 0.43183 0.93847 0.80221 0.83742 -0.06903 -0.03490 0.17208 1.17424 0.81417 0.72129 0.66644 0.89694 0.86043 0.92573 0.14088 0.12111 0.22570 1.17434 0.81420 0.73496 0.64668 0.79732 0.93772 0.89092 0.09040 0.14854 0.16763 1.17435 0.81388 0.75199 0.41226 0.88063 0.91818 0.80103 -0.10646 -0.07715 0.18224 1.17437 0.81389 0.75583 0.36621 0.89206 0.90449 0.78843 -0.18130 -0.18557 0.15247 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0.93235 0.81325 0.85316 0.12961 0.15305 0.07706 0.51130 0.25405 0.51008 0.25519 0.51348 0.24638 0.51742 0.24615 0.51602 0.24357 0.51089 0.24959 0.49836 0.20084 0.51658 0.25430 0.51610 0.25795 0.50860 0.24825 0.50517 0.22722 0.50522 0.25973 0.51428 0.22939 0.51141 0.20789 0.51630 0.25862 0.51614 0.25740 0.51618 0.25697 0.48732 0.15121 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 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 -0.294556 -0.439504 -0.228634 -0.085440 0.178127 -0.546941 -0.402706 0.249031 0.519113 -0.434538 -0.659723 -0.443185 0.198437 -0.243532 0.046839 -0.798275 0.353756 -0.347340 -0.395261 -0.240713 -0.255138 -0.234299 0.234654 0.234730 0.240142 0.236429 0.240408 0.239525 0.300806 0.229119 0.225955 0.243152 0.267610 0.235052 0.256333 0.280698 0.225083 0.226460 0.226858 0.361468 0.00000 1.16769486e+00 3.56622005e-01 9.34631109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9680 0.9064 2.3756 3.9082 -107.8968 -118.7314 -127.8365 4.8934 6.7813 1.9643 10.2581 -0.5765 -9.6816 4.8934 6.7813 1.9643 -16.5183 4.6952 87.1851 16.0102 19.3579 26.0527 -18.0593 -1.8692 5.4387 17.9024 -5758.5367 -1918.8434 -807.3643 244.6651 56.1777 308.4171 53.8249 44.6290 8.7858 -1352.7507 -1247.0052 -517.2010 -75.4639 11.6173 119.8690 0 -955.3784756 9.496E-9 3.556E-5 7.6266332,-0.4285916,-7.1980416,3.6381154,5.0417089,1.4603887 C01 [X(C18H18N2O2)] 1.1676949 0.356622 0.9346311 @ -0.000076808 -0.000025877 -0.000085512 0.000059250 -0.000017198 0.000011213 -0.000022651 -0.000064635 0.000027519 0.000004396 -0.000030047 0.000047627 0.000042401 0.000071222 0.000029686 0.000018692 0.000043934 -0.000180573 -0.000038661 -0.000004842 0.000030070 -0.000047254 0.000027387 0.000067346 -0.000022346 -0.000048848 -0.000053411 0.000038721 -0.000026188 -0.000012214 0.000049589 -0.000012319 0.000034810 -0.000021838 0.000010423 -0.000015947 0.000117221 0.000024228 0.000008097 0.000002356 -0.000003308 0.000014613 -0.000056667 0.000076046 -0.000021791 -0.000031662 -0.000023642 0.000044551 0.000057409 -0.000071984 0.000040054 -0.000045327 0.000005956 0.000040443 -0.000010396 0.000025279 -0.000052257 -0.000002467 -0.000003367 0.000004069 0.000006043 0.000017122 -0.000021649 -0.000005491 0.000000290 -0.000000045 -0.000014762 -0.000019317 0.000046968 0.000026759 -0.000012145 0.000060007 0.000003620 0.000018947 -0.000001031 -0.000005682 0.000014006 -0.000008733 0.000004420 0.000004352 0.000006943 -0.000013098 0.000010999 0.000022749 0.000023560 -0.000007926 -0.000020865 -0.000004796 -0.000012331 0.000004035 -0.000006932 -0.000011666 -0.000007654 0.000025317 0.000011026 0.000001962 -0.000000704 -0.000010900 0.000001630 0.000013225 -0.000000909 -0.000027909 0.000000303 0.000009642 -0.000012637 -0.000014994 0.000005099 -0.000004654 -0.000012737 0.000005893 -0.000000229 -0.000003746 0.000003771 -0.000003581 -0.000008832 0.000003103 -0.000000365 -0.000025429 0.000018724 -0.000013335 276.2047999999998 AuxInfo=1/0/N:16,22,20,21,14,18,19,10,12,6,7,11,13,17,8,9,15,5,4,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40O1ONN2C3CCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3s6;s5s6;s5;s8;s9;s9;s1s3;s10s12;s4s11;s13;s15;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s10;s11;s11;s12;s14;s16;s16;s16;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000281628 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:16,22,20,21,14,18,19,10,12,6,7,11,13,17,8,9,15,5,4,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40O1ONN2C3CCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3s6;s5s6;s5;s8;s9;s9;s1s3;s10s12;s4s11;s13;s15;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s10;s11;s11;s12;s14;s16;s16;s16;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5952.inp" -scrdir="/scratch/" chk=000281628-Freq.chk nprocshared=4 mem=3GB #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 000281628 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 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 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 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 (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| 0.000238 0.000065 0.063536 0.020675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.218722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.2908525881 256 600 256 78 78 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 40 40 40 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 0 276.2047999999998 AuxInfo=1/0/N:16,22,20,21,14,18,19,10,12,6,7,11,13,17,8,9,15,5,4,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40O1ONN2C3CCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3s6;s5s6;s5;s8;s9;s9;s1s3;s10s12;s4s11;s13;s15;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s10;s11;s11;s12;s14;s16;s16;s16;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.973973 0.000000 2.340326 4.438967 0.000000 3.998976 1.478349 3.385941 0.000000 2.971471 4.518660 1.444855 3.179653 0.000000 4.571337 5.993837 2.399123 4.965978 2.412125 0.000000 3.703613 5.074998 1.499332 4.247208 2.379312 1.552829 0.000000 4.226746 5.466125 2.326011 4.210976 1.422711 1.522066 2.393665 0.000000 3.207773 4.264829 2.599048 2.789132 1.420755 3.762753 3.743278 2.477020 0.000000 5.320301 6.165521 3.660242 4.864041 2.462180 2.636788 3.756549 1.401909 2.888345 0.000000 2.871692 3.746708 3.232200 2.414308 2.609513 5.008536 4.603418 3.900252 1.516773 4.401050 0.000000 4.541810 5.140084 3.813510 3.702206 2.412476 4.292177 4.704552 2.786012 1.422364 2.445810 2.527451 0.000000 1.272769 4.659331 1.391885 3.774784 2.548887 3.647191 2.544950 3.630501 3.281658 4.910903 3.341398 4.644596 0.000000 5.438036 6.027592 4.238969 4.652270 2.816200 3.884416 4.733244 2.421103 2.488972 1.415771 3.849831 1.410898 5.317597 0.000000 3.337411 2.329395 3.529869 1.319915 3.311688 5.467409 4.736869 4.590656 2.592282 5.241613 1.532441 3.625738 3.540973 4.840434 0.000000 2.436741 5.176969 2.484811 4.671979 3.880302 4.315910 2.924066 4.742638 4.743369 6.113579 4.725684 6.105910 1.528200 6.692431 4.591664 0.000000 3.835118 2.804060 4.668255 2.526299 4.673546 6.809691 5.915617 6.016090 3.942346 6.702472 2.581767 4.940491 4.286039 6.237706 1.495513 5.088503 0.000000 5.239997 2.865012 5.895747 3.157326 5.850601 7.918974 7.020823 7.110140 5.059158 7.694891 3.767460 5.872216 5.602276 7.145963 2.543098 6.272421 1.422762 0.000000 3.403353 4.035259 4.911997 3.686004 5.114927 7.229949 6.261882 6.531271 4.486988 7.324009 3.068286 5.591549 4.154640 6.911604 2.526716 4.844508 1.423091 2.449889 0.000000 6.076896 4.111621 7.056719 4.537827 7.112105 9.192883 8.216012 8.421306 6.315871 9.036241 4.922673 7.138563 6.566788 8.456987 3.834909 7.091368 2.459538 1.410474 2.824579 0.000000 4.591211 4.991050 6.257590 4.918089 6.522860 8.606124 7.574952 7.940829 5.873003 8.726626 4.417465 6.916774 5.384004 8.266216 3.825376 5.861188 2.460459 2.824370 1.411854 2.443556 0.000000 5.815173 5.031466 7.217783 5.270164 7.406083 9.503708 8.465232 8.791962 6.666262 9.500841 5.193425 7.599440 6.481399 8.960264 4.342183 6.918852 2.847418 2.451233 2.451573 1.414727 1.413767 0.000000 5.594621 6.337300 3.325529 5.444305 3.279680 1.102997 2.216453 2.200888 4.534145 2.930521 5.819029 4.888526 4.603378 4.273004 6.142979 5.120023 7.523764 8.523438 8.073207 9.837727 9.448927 10.258676 0.000000 4.774168 6.956741 2.932255 5.879470 3.031488 1.107914 2.205460 2.178879 4.354588 3.106163 5.590093 4.840363 3.941825 4.364752 6.221053 4.537077 7.503213 8.701453 7.756248 9.925631 9.109012 10.113804 1.786764 0.000000 4.311071 4.486528 2.138831 3.904895 2.885615 2.202679 1.107227 2.911303 4.084418 4.141301 4.844647 5.014129 3.129431 5.061883 4.660664 3.320080 5.830373 6.767302 6.364335 7.990035 7.646921 8.383855 2.418024 3.079718 0.000000 3.899035 5.810954 2.154788 5.105239 3.291528 2.225512 1.099696 3.325395 4.648867 4.681105 5.381983 5.673989 2.689914 5.708366 5.493787 2.554230 6.520935 7.661876 6.684444 8.762214 7.917994 8.881673 2.809471 2.428222 1.796945 0.000000 6.288763 7.047210 4.499923 5.821701 3.456501 2.923682 4.294380 2.175548 3.983696 1.095670 5.495513 3.444283 5.791267 2.190044 6.294358 6.880651 7.767590 8.727375 8.407152 10.084590 9.812451 10.578933 2.886350 3.240410 4.642419 5.131593 0.000000 3.805324 4.296548 4.294863 3.063813 3.488081 5.887903 5.635890 4.629524 2.154647 4.845912 1.107778 2.576718 4.413796 3.987595 2.137149 5.803233 2.850797 3.794235 3.365612 4.858478 4.541816 5.176605 6.658491 6.448779 5.862305 6.448347 5.916451 0.000000 2.064781 4.386510 3.193873 3.183731 2.899635 5.204900 4.680600 4.263666 2.147410 4.927689 1.104428 3.263074 2.890284 4.510891 2.140690 4.256558 2.746091 4.102859 2.680985 5.056787 3.999015 5.022421 6.140464 5.615697 5.091019 5.274190 6.012102 1.780613 0.000000 5.112786 5.397427 4.736982 4.032927 3.405367 5.386615 5.730841 3.882099 2.164568 3.434034 2.686024 1.096543 5.407625 2.167983 3.774887 6.889901 4.900889 5.686287 5.579275 6.877890 6.798887 7.372763 5.965350 5.924831 5.989765 6.693898 4.344833 2.262369 3.472392 0.000000 6.467529 6.838053 5.332996 5.510104 3.911167 4.805098 5.769291 3.419663 3.470458 2.183496 4.701109 2.174591 6.402980 1.095171 5.696498 7.786560 7.047128 7.855424 7.762206 9.148918 9.076308 9.704667 5.061663 5.223545 6.061214 6.740055 2.530112 4.634471 5.397592 2.490435 0.000000 3.269309 4.728795 2.708655 4.460286 4.110048 4.302185 2.766704 4.857621 5.030122 6.235198 5.066650 6.364386 2.203702 6.885681 4.660698 1.103524 5.204141 6.230027 5.196247 7.099122 6.204037 7.093186 4.914519 4.707879 2.796192 2.438698 6.948753 6.161858 4.806662 7.173037 7.974699 0.000000 2.530521 5.390331 3.360775 5.021716 4.651513 5.372659 3.996895 5.667456 5.288377 6.999163 4.966136 6.693661 2.134303 7.437330 4.731633 1.100203 4.899973 6.045500 4.405229 6.669508 5.222848 6.317485 6.201953 5.573184 4.329401 3.648956 7.829201 5.976280 4.351040 7.362138 8.523364 1.797330 0.000000 3.044029 6.209657 2.943531 5.636054 4.326572 4.279556 3.050022 4.953118 5.352239 6.330841 5.525858 6.635116 2.185655 7.060682 5.576694 1.106595 6.135922 7.355854 5.822426 8.167167 6.814406 7.934343 5.074160 4.249988 3.640362 2.332481 6.983919 6.593674 5.000970 7.490562 8.140434 1.791757 1.783156 0.000000 5.845580 2.443103 6.105478 2.952741 5.938985 7.907280 7.095414 7.069101 5.143229 7.546318 4.054878 5.800847 6.043658 6.979709 2.753820 6.740739 2.177833 1.092983 3.439610 2.175782 3.917259 3.441693 8.390849 8.781566 6.712448 7.830493 8.524691 4.040674 4.632576 5.596969 7.620344 6.563461 6.655715 7.824800 0.000000 2.454616 4.503897 4.293301 3.895498 4.586964 6.637215 5.696585 6.005095 4.108833 6.871801 2.840073 5.302916 3.384834 6.562751 2.736759 4.146926 2.185334 3.444894 1.095549 3.919788 2.174193 3.441029 7.562422 7.040552 5.969868 6.032771 7.943947 3.320615 2.106137 5.422008 7.465328 4.692530 3.713512 5.028886 4.347883 0.000000 7.144978 4.628042 8.001755 5.251463 8.019876 10.063335 9.096447 9.280882 7.198428 9.836820 5.852673 7.927843 7.578939 9.218243 4.712833 8.061279 3.449194 2.172319 3.920526 1.095953 3.438215 2.180161 10.643762 10.846960 8.783973 9.669561 10.861250 5.712937 6.081398 7.604740 9.850567 7.985211 7.649331 9.149942 2.501775 5.015720 0.000000 4.777960 5.968380 6.712320 5.826539 7.071006 9.090389 8.041862 8.492140 6.496820 9.325295 5.085368 7.570596 5.678911 8.905258 4.697781 6.047451 3.449410 3.920110 2.172460 3.438844 1.095813 2.180192 9.994169 9.484066 8.218293 8.268741 10.407251 5.230802 4.465835 7.478966 9.731105 6.519370 5.276666 6.898828 5.012937 2.495307 4.347167 0.000000 6.745405 6.029948 8.251766 6.350786 8.478186 10.562581 9.492552 9.871420 7.738245 10.584787 6.253469 8.654392 7.445826 10.026256 5.438065 7.789115 3.943401 3.444183 3.444944 2.182578 2.182090 1.095985 11.326623 11.150056 9.412551 9.860020 11.665581 6.188427 6.029225 8.387119 10.752887 7.974790 7.097331 8.777054 4.347185 4.345693 2.514426 2.515550 0.000000 5.514956 0.991827 4.559980 1.930865 4.625444 5.760272 4.915265 5.347770 4.555883 6.008439 4.344342 5.321722 5.003354 6.005459 3.087462 5.443841 3.769907 3.817335 4.984353 5.045609 5.969986 6.005029 5.936597 6.790493 4.160594 5.685810 6.783377 4.929594 5.054935 5.677178 6.786447 4.848963 5.805971 6.403968 3.259917 5.369698 5.473781 6.930268 6.985567 0.000000 C18H18N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:16,22,20,21,14,18,19,10,12,6,7,11,13,17,8,9,15,5,4,3,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:40O1ONN2C3CCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3s6;s5s6;s5;s8;s9;s9;s1s3;s10s12;s4s11;s13;s15;s17;s17;s18;s19;s20s21;s6;s6;s7;s7;s10;s11;s11;s12;s14;s16;s16;s16;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5065159 0.1870677 0.1644589 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= 14196 NPrTT= 72906 LenC2= 12580 LenP2D= 40171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.011743638975 -954.934460800147 0.077282838828 -955.214334930489 -0.279874130342 -955.288696951971 -0.074362021483 -955.369739903862 -0.081042951891 -955.376688054037 -0.006948150175 -955.378205279686 -0.001517225650 -955.378391820856 -0.000186541170 -955.378438852192 -0.000047031336 -955.378499296301 -0.000060444109 -955.378505928872 -0.000006632571 -955.378503784001 0.000002144870 -955.378506453452 -0.000002669451 -955.378506587566 -0.000000134114 -955.378506594798 -0.000000007232 -955.378506595034 -0.000000000236 -955.378506595150 -0.000000000116 -955.378506595155 -0.000000000005 -955.378506595 18 9.506315506838e+02 -5.712780323529e+03 2.063479413661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.17D+02 8.73D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.36D+02 1.99D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.96D-01 1.15D-01. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.92D-04 1.72D-03. 89 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.12D-08 2.20D-05. 6 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.34D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.38D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.468 -21.718 202.691 22.110 -2.508 162.753 487.569 -46.396 376.250 75.397 -26.142 348.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6002.100S 2018-04-25T18:45:19.000+02:00 -18.78655 -18.73261 -14.04424 -14.03549 -10.00334 -9.94985 -9.94404 -9.93940 -9.91757 -9.91681 -9.91398 -9.91248 -9.90414 -9.90251 -9.90167 -9.90162 -9.89995 -9.89961 -9.89915 -9.89834 -9.89669 -9.89642 -0.96285 -0.94674 -0.87702 -0.80017 -0.77415 -0.76313 -0.72771 -0.69680 -0.67974 -0.67350 -0.66674 -0.65739 -0.62899 -0.58649 -0.56990 -0.55044 -0.53671 -0.53037 -0.50243 -0.47863 -0.47238 -0.45079 -0.44396 -0.42939 -0.42756 -0.41733 -0.40838 -0.39903 -0.39512 -0.38971 -0.38614 -0.37574 -0.37146 -0.36198 -0.35943 -0.35597 -0.35355 -0.34735 -0.33745 -0.33618 -0.32946 -0.32012 -0.31537 -0.30817 -0.30680 -0.29938 -0.29563 -0.29109 -0.25272 -0.23223 -0.22131 -0.21641 -0.21180 -0.20355 -0.19443 -0.18696 -0.05932 -0.04583 -0.03336 -0.02869 -0.00800 0.00086 0.02697 0.06710 0.07009 0.08162 0.08607 0.09340 0.09832 0.10457 0.10796 0.11361 0.12276 0.13440 0.13606 0.13760 0.14378 0.14687 0.15084 0.15531 0.16170 0.16731 0.17307 0.18006 0.18169 0.18530 0.19617 0.20023 0.20846 0.20969 0.22184 0.22397 0.22585 0.23274 0.24081 0.24579 0.25851 0.26093 0.26910 0.27466 0.28712 0.29088 0.29246 0.29474 0.30201 0.30530 0.31433 0.32146 0.32350 0.33064 0.33689 0.34689 0.35103 0.35549 0.36212 0.36824 0.37255 0.37380 0.38080 0.38335 0.38999 0.39537 0.39951 0.40509 0.40792 0.41225 0.42152 0.42815 0.42989 0.43501 0.44279 0.44925 0.45823 0.46021 0.46590 0.47598 0.48096 0.49380 0.50467 0.50853 0.51490 0.52269 0.52969 0.54440 0.55180 0.55787 0.57074 0.58789 0.59448 0.61486 0.62562 0.62804 0.63143 0.63710 0.65861 0.66217 0.66998 0.68275 0.68873 0.69625 0.71805 0.74268 0.75207 0.75770 0.76725 0.79385 0.80128 0.82251 0.83556 0.85643 0.86080 0.88409 0.91164 0.91872 0.92898 0.93454 0.94756 0.95089 0.97458 0.98445 1.00469 1.00587 1.01809 1.03475 1.04016 1.05634 1.06604 1.07996 1.09228 1.10084 1.12441 1.12660 1.14250 1.16199 1.16494 1.18807 1.19862 1.20955 1.23397 1.25158 1.26630 1.30322 1.31018 1.38096 1.40969 1.42722 1.46219 1.47461 1.51876 1.53946 1.63650 1.73956 22.30170 22.38191 22.42821 22.53256 22.53802 22.56297 22.57142 22.59886 22.61409 22.62432 22.64725 22.68736 22.69102 22.69498 22.71170 22.72049 22.78794 22.80566 31.51562 31.54200 41.45932 41.57545 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 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 -0.294545 -0.439489 -0.228674 -0.085296 0.177908 -0.546906 -0.402637 0.249104 0.519288 -0.434619 -0.659662 -0.443228 0.198454 -0.243539 0.046475 -0.798203 0.353848 -0.347471 -0.395126 -0.240659 -0.255081 -0.234325 0.234659 0.234720 0.240135 0.236431 0.240421 0.239514 0.300850 0.229131 0.225948 0.243138 0.267585 0.235003 0.256353 0.280659 0.225058 0.226433 0.226879 0.361468 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 O O N N C C C C C C C C C C C C C C C C C C -0.294545 -0.078021 -0.228674 -0.085296 0.177908 -0.077528 0.073929 0.249104 0.519288 -0.194198 -0.119299 -0.214097 0.198454 -0.017591 0.046475 -0.052477 0.353848 -0.091118 -0.114467 -0.015601 -0.028648 -0.007446 0.00000 1.10490667e+00 4.34449314e-01 9.76818223e-01 2.78467604e+02 -2.17180131e+01 2.02690627e+02 2.21099069e+01 -2.50786844e+00 1.62752561e+02 -4.7555 0.0007 0.0009 0.0010 5.5991 6.5738 22.3737 32.8304 44.3283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2823 32.7167 44.3204 52.4772 71.2254 97.5750 105.7122 129.3780 160.8417 170.3346 193.9082 212.4164 225.4596 235.8417 251.3193 289.2362 313.0598 335.2076 355.5755 401.6056 407.2446 449.5961 455.2126 473.8263 496.2348 499.6403 533.0298 554.6344 579.3252 585.5165 597.0165 615.8294 625.3974 641.5046 666.6630 702.6736 721.2036 744.2548 759.9448 774.0155 795.8346 849.6055 857.4815 888.2699 893.5432 919.2577 929.9023 934.3846 967.4240 980.3662 983.4478 988.8037 993.0822 1000.7001 1014.4059 1022.0001 1030.4129 1047.9712 1054.9203 1076.2701 1086.9310 1098.9130 1161.3256 1173.2002 1176.5085 1190.4548 1196.6924 1207.0156 1212.7122 1244.3956 1246.8693 1273.1248 1288.5492 1293.6133 1321.8335 1330.2509 1337.1091 1372.5918 1376.0953 1382.2493 1400.8052 1422.3533 1433.4049 1443.8833 1452.1842 1461.3031 1467.8290 1472.8941 1481.9772 1487.0901 1575.6976 1579.7776 1595.0073 1609.0482 1610.2083 1617.4876 2980.5011 2984.4486 2988.6915 2991.9187 3040.1792 3068.9024 3078.3699 3105.7069 3122.9162 3123.0459 3128.0242 3133.9374 3134.4139 3147.0789 3159.4405 3159.6888 3177.9916 3558.6792 6.0065 4.6108 4.2424 4.4103 4.2127 4.6570 5.5914 1.8829 1.6398 3.2164 4.0319 3.8878 5.3916 3.6976 5.7917 4.8306 2.4191 3.5984 3.4338 2.5221 1.4280 3.4715 3.0636 4.9235 4.1724 4.4997 3.4142 4.6423 4.6812 3.5908 4.0969 6.0221 3.6723 4.1790 5.2705 1.7184 4.3436 3.6456 1.8751 1.7007 2.4617 2.1967 1.2659 5.2845 1.5663 2.7903 2.2280 1.4781 1.3673 3.5155 1.4560 3.8149 2.6579 1.4777 1.9027 3.1851 1.6440 2.1620 1.8513 1.9259 1.6610 3.3652 1.5676 1.0572 1.3774 1.6182 1.1316 1.4406 1.3849 2.1754 2.4105 1.4861 1.5879 1.4281 1.4946 1.4355 1.5188 2.7587 5.5732 1.5377 4.5379 1.3713 2.2852 2.1606 1.0888 1.1616 1.0843 2.7510 2.1718 1.0955 6.7186 5.7414 5.9793 5.8922 7.9025 7.0247 1.0615 1.0679 1.0390 1.0663 1.0961 1.0961 1.0967 1.0979 1.0849 1.0865 1.0989 1.0891 1.0915 1.0941 1.0991 1.0992 1.0965 1.0673 0.0018 0.0029 0.0049 0.0072 0.0126 0.0261 0.0368 0.0186 0.0250 0.0550 0.0893 0.1034 0.1615 0.1212 0.2155 0.2381 0.1397 0.2382 0.2558 0.2397 0.1395 0.4134 0.3740 0.6513 0.6054 0.6618 0.5715 0.8414 0.9257 0.7253 0.8604 1.3456 0.8462 1.0133 1.3801 0.4999 1.3311 1.1898 0.6380 0.6003 0.9186 0.9342 0.5484 2.4567 0.7368 1.3892 1.1351 0.7603 0.7540 1.9907 0.8297 2.1976 1.5444 0.8718 1.1536 1.9601 1.0284 1.3990 1.2138 1.3144 1.1562 2.3943 1.2456 0.8574 1.1233 1.3512 0.9548 1.2366 1.2000 1.9847 2.2080 1.4192 1.5533 1.4081 1.5386 1.4967 1.5999 3.0622 6.2180 1.7310 5.2464 1.6346 2.7664 2.6540 1.3528 1.4615 1.3764 3.5162 2.8103 1.4273 9.8282 8.4423 8.9624 8.9880 12.0720 10.8282 5.5556 5.6044 5.4681 5.6238 5.9688 6.0824 6.1234 6.2394 6.2337 6.2436 6.3349 6.3022 6.3179 6.3847 6.4639 6.4657 6.5249 7.9641 0.4134 0.1829 2.9822 0.4854 0.2314 6.6866 2.3817 1.7340 0.9765 0.6779 3.0971 3.2988 2.5800 0.6395 1.1886 2.8849 4.4885 0.6787 0.6406 12.0924 91.9782 2.1367 19.5171 1.8859 1.9208 5.1046 1.7919 11.4789 8.8840 8.1607 7.2907 2.5466 3.7078 34.4032 2.4009 52.8959 5.6983 21.8830 34.5789 49.4578 10.3168 5.6748 2.0061 71.6916 1.4785 16.9799 19.0454 9.4748 3.0783 0.6032 0.1115 0.2850 2.7929 1.2242 12.6358 14.0249 4.4824 8.8603 5.1617 9.9146 3.7509 11.7409 1.2341 0.1990 12.8001 15.0798 3.7422 4.8785 3.3024 32.9210 20.5659 30.7079 13.2077 13.8265 8.5889 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