Gaussian 09 GINC-KIMIK2021 CBGUSER 000245190 EM64L-G09RevD.01 22-Jan-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 358.2390999999997 0 1 AuxInfo=1/0/N:14,25,28,23,24,26,27,19,20,21,22,11,12,13,17,8,15,18,10,9,7,16,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:47OOO1O1O1NC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s7;s6s7;s9;s8;s10s11;s1;s8;s13;s2s3s10;s2;s17;s15;s15;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8879.inp" -scrdir="/scratch/" chk=000245190.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245190 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 16 16 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 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 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 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 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 7 13 16 17 16 6 6 9 8 9 11 14 10 12 16 12 29 30 15 31 32 33 34 35 19 20 18 36 37 21 22 23 38 24 39 26 40 27 41 25 42 25 43 44 28 45 28 46 47 1.3804 1.4776 1.3726 1.4685 1.2083 1.2186 1.2117 1.4939 1.4196 1.4042 1.3966 1.488 1.4074 1.3977 1.4941 1.4001 1.0921 1.0948 1.5003 1.1076 1.103 1.0996 1.1047 1.0999 1.403 1.4027 1.501 1.1058 1.1073 1.4021 1.403 1.3972 1.0943 1.3976 1.0882 1.3979 1.0883 1.3968 1.0941 1.3988 1.0892 1.3988 1.0885 1.0887 1.3986 1.0885 1.399 1.0895 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 16 4 4 5 1 1 8 7 7 11 6 6 7 9 9 12 8 8 12 10 10 11 1 1 1 15 15 31 8 8 8 33 33 34 13 13 19 2 2 3 2 2 2 18 18 36 17 17 21 15 15 23 15 15 24 18 18 26 18 18 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 17 5 9 9 8 9 9 11 14 14 7 10 10 12 16 16 12 29 29 11 30 30 15 31 32 31 32 32 33 34 35 34 35 35 19 20 20 3 10 10 18 36 37 36 37 37 21 22 22 23 38 38 24 39 39 26 40 40 27 41 41 25 42 42 25 43 43 24 44 44 28 45 45 28 46 46 27 47 47 115.1629 117.4555 126.0142 116.7944 117.1866 117.9459 120.8465 120.8813 118.4127 120.2295 121.3563 119.3175 120.989 119.666 119.4987 121.6707 118.8201 120.8634 119.7415 119.3948 120.6727 119.3778 119.9449 103.6655 109.6627 106.2629 112.8902 113.7216 110.1739 111.5346 111.6804 111.8854 107.4201 107.4055 106.6342 119.7779 120.237 119.9849 122.5705 109.0865 128.2926 109.2084 100.9436 109.1315 113.8441 112.6585 110.3472 120.1982 119.8684 119.9334 119.87 120.0132 120.1157 119.8719 120.1733 119.9533 119.8934 120.3034 119.8025 119.9313 119.8992 120.1655 120.1352 119.7877 120.0765 120.1189 119.904 119.9767 120.0156 119.9892 119.9948 120.1367 119.8734 119.9893 120.1181 119.7792 120.1018 119.9852 120.0258 119.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 17 17 16 16 16 4 4 5 5 1 1 9 9 1 1 8 8 7 7 14 14 7 7 7 11 11 11 6 6 7 7 9 9 16 16 9 9 12 12 8 8 29 29 1 1 31 31 32 32 13 13 20 20 13 13 19 19 2 2 36 36 37 37 17 17 22 22 17 17 21 21 15 15 38 38 15 15 39 39 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 45 45 22 22 46 46 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 7 7 13 13 13 16 16 17 17 17 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 8 9 15 31 32 3 10 18 36 37 7 10 7 10 11 14 11 14 6 10 6 10 12 29 12 29 33 34 35 33 34 35 12 16 12 16 11 30 11 30 2 3 2 3 10 30 10 30 19 20 19 20 19 20 23 38 23 38 24 39 24 39 21 22 21 22 21 22 26 40 26 40 27 41 27 41 25 42 25 42 25 43 25 43 28 45 28 45 28 46 28 46 24 44 24 44 23 44 23 44 27 47 27 47 26 47 26 47 102.8355 -83.6678 159.4124 38.6178 -80.4422 -4.7396 177.6439 -87.9846 151.7918 35.5648 68.8711 -113.0391 -110.3808 67.7091 173.9073 -5.6485 0.4129 -179.1429 3.9591 -174.1564 177.2644 -0.8511 0.13 -179.6854 179.6805 -0.1348 -107.6458 12.5674 132.0182 72.8118 -166.9751 -47.5243 -177.3419 3.8507 0.7414 -178.0661 -0.2081 179.0138 178.6334 -2.1446 -145.5818 36.9776 35.603 -141.8377 -0.2319 -179.4495 179.5841 0.3665 -92.7072 87.1016 25.883 -154.3082 152.3547 -27.8365 -179.5524 0.8268 0.6384 -178.9824 179.5307 -0.9164 -0.6609 178.8919 -100.5374 79.5001 11.4113 -168.5512 138.0278 -41.9347 -179.4669 0.8517 0.4956 -179.1858 179.7247 -0.9973 -0.2379 179.0401 -0.2111 -179.9471 179.4093 -0.3267 0.2563 -179.9702 -179.2975 0.476 -0.3726 179.9136 179.3104 -0.4034 -0.1438 179.5183 -179.4199 0.2421 -0.1938 -179.9788 179.5414 -0.2436 0.1711 179.9561 -179.6023 0.1827 -0.0087 -179.7551 179.7047 -0.0416 0.2677 -179.9858 -179.3932 0.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 247 282 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 17001 LenP2D= 51580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.45D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00145 0.00533 0.00718 0.00829 0.00937 0.01184 0.01530 0.01539 0.01549 0.01580 0.01730 0.01944 0.02032 0.02054 0.02062 0.02079 0.02082 0.02091 0.02092 0.02101 0.02103 0.02104 0.02105 0.02107 0.02110 0.02112 0.02112 0.02113 0.02116 0.02118 0.02124 0.02136 0.02267 0.02615 0.03560 0.06027 0.06924 0.06990 0.07164 0.07247 0.07282 0.07329 0.07661 0.11200 0.11868 0.13748 0.13985 0.15798 0.15967 0.15981 0.15988 0.15995 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16006 0.16024 0.16038 0.21973 0.21994 0.22003 0.22023 0.22192 0.22448 0.23046 0.23141 0.23383 0.23611 0.23742 0.24537 0.24852 0.24949 0.25001 0.25045 0.25095 0.25669 0.25897 0.26349 0.29799 0.30435 0.31191 0.31773 0.32584 0.32851 0.32921 0.33033 0.33170 0.33339 0.33384 0.33690 0.33722 0.33985 0.34204 0.34334 0.34386 0.34581 0.34821 0.34885 0.34914 0.34966 0.34974 0.34991 0.35001 0.35023 0.35229 0.39029 0.40332 0.41270 0.41662 0.41695 0.41719 0.42673 0.43580 0.45162 0.45170 0.45321 0.45538 0.45694 0.45749 0.45833 0.45902 0.46041 0.46080 0.47297 0.50434 0.53689 0.73770 0.81397 0.95988 1.00331 RFO step: Lambda=-4.69196409D-08. 1 2 0.00122332 0.00000063 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.65814 2.86634 2.63482 2.86090 2.37220 2.43633 2.41880 2.81852 2.69033 2.67486 2.67753 2.86032 2.67747 2.67868 2.82380 2.66018 2.07042 2.06413 2.84712 2.08840 2.09170 2.09302 2.08428 2.08447 2.68187 2.67718 2.85645 2.08060 2.08488 2.67966 2.68276 2.66699 2.07165 2.67084 2.07361 2.66951 2.07345 2.66791 2.07063 2.67512 2.07031 2.67176 2.07057 2.07106 2.67277 2.07054 2.67404 2.07010 2.07086 2.00939 2.02444 2.18614 2.04012 2.05494 2.11104 2.07482 2.09327 2.05923 2.09862 2.12505 2.02266 2.13011 2.12966 2.05214 2.11608 2.11415 2.12322 2.07474 2.08521 2.10864 2.06383 2.11071 1.88013 1.86801 1.89038 1.95397 1.94838 1.91966 1.94161 1.93034 1.93699 1.87714 1.87250 1.90316 2.09402 2.10637 2.08280 2.15873 1.94530 2.17894 1.94106 1.79239 1.87517 1.95692 1.95538 1.93483 2.10023 2.10142 2.08154 2.09808 2.08321 2.10189 2.10312 2.08734 2.09272 2.10333 2.08744 2.09241 2.09845 2.08252 2.10215 2.09754 2.09144 2.09420 2.09258 2.09522 2.09539 2.09224 2.09566 2.09528 2.09330 2.09443 2.09546 2.09792 2.09027 2.09500 2.09183 2.09521 2.09614 1.52102 -1.71728 2.96999 0.86590 -1.20320 -0.03492 3.12818 -1.60634 2.58066 0.53938 1.25981 -1.92284 -1.81752 1.28301 3.05087 -0.06554 0.00700 -3.10941 0.03412 -3.06643 3.08000 -0.02054 0.00921 -3.12850 3.12522 -0.01249 -1.56568 0.51929 2.63397 1.60206 -2.59615 -0.48147 -3.08093 0.10354 0.01709 -3.08162 -0.00060 3.13775 3.09816 -0.04668 -2.97911 0.18429 0.20689 -2.91290 -0.01257 3.13235 3.12512 -0.01314 -1.32993 1.81078 0.71921 -2.42326 2.88001 -0.26246 3.13812 0.00190 -0.00260 -3.13882 3.14093 -0.00303 -0.00154 3.13769 -1.65196 1.49171 0.34380 -2.79571 2.53231 -0.60721 3.14132 0.00112 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-0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00019 0.00033 -0.00006 0.00001 0.00000 -0.00016 -0.00001 0.00016 -0.00006 -0.00007 0.00003 -0.00001 -0.00007 0.00000 -0.00006 -0.00004 0.00000 0.00002 -0.00008 -0.00003 -0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00021 0.00009 0.00002 -0.00004 0.00003 0.00004 -0.00006 0.00001 -0.00005 0.00009 -0.00005 0.00000 -0.00007 0.00006 -0.00003 0.00008 -0.00005 0.00004 -0.00005 0.00001 -0.00002 0.00006 -0.00003 -0.00010 -0.00013 -0.00008 0.00013 0.00002 0.00013 -0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00009 0.00006 -0.00005 -0.00001 0.00012 -0.00009 -0.00004 0.00012 -0.00006 -0.00002 -0.00009 0.00005 0.00001 -0.00006 0.00007 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00070 -0.00074 0.00017 0.00014 0.00010 0.00027 0.00032 -0.00018 -0.00009 -0.00006 -0.00081 -0.00089 -0.00096 -0.00104 -0.00008 0.00002 -0.00005 0.00006 0.00016 0.00024 0.00013 0.00021 -0.00014 -0.00010 -0.00024 -0.00020 0.00012 0.00008 0.00015 0.00023 0.00018 0.00025 -0.00010 -0.00009 -0.00018 -0.00018 -0.00001 -0.00005 -0.00001 -0.00006 0.00137 0.00142 0.00138 0.00143 0.00017 0.00022 0.00012 0.00017 0.00070 0.00076 0.00056 0.00062 0.00085 0.00091 0.00004 0.00003 -0.00002 -0.00003 -0.00006 -0.00010 0.00001 -0.00004 -0.00129 -0.00116 -0.00134 -0.00121 -0.00137 -0.00124 0.00016 0.00017 0.00003 0.00005 -0.00014 -0.00002 -0.00001 0.00010 0.00002 0.00001 0.00004 0.00003 0.00001 0.00001 0.00005 0.00006 -0.00004 -0.00003 -0.00005 -0.00005 0.00000 -0.00001 -0.00012 -0.00013 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 2.65833 2.86666 2.63476 2.86092 2.37220 2.43617 2.41879 2.81867 2.69027 2.67479 2.67757 2.86030 2.67740 2.67869 2.82374 2.66014 2.07042 2.06415 2.84705 2.08837 2.09166 2.09302 2.08428 2.08445 2.68189 2.67715 2.85644 2.08060 2.08487 2.67961 2.68278 2.66694 2.07164 2.67085 2.07360 2.66953 2.07345 2.66786 2.07061 2.67513 2.07030 2.67171 2.07056 2.07105 2.67272 2.07053 2.67404 2.07010 2.07085 2.00919 2.02453 2.18616 2.04007 2.05497 2.11108 2.07477 2.09328 2.05918 2.09871 2.12501 2.02266 2.13005 2.12972 2.05211 2.11616 2.11410 2.12326 2.07469 2.08523 2.10862 2.06389 2.11068 1.88003 1.86787 1.89030 1.95410 1.94840 1.91980 1.94159 1.93028 1.93698 1.87715 1.87250 1.90325 2.09409 2.10632 2.08278 2.15885 1.94522 2.17890 1.94117 1.79233 1.87515 1.95682 1.95543 1.93483 2.10017 2.10149 2.08152 2.09806 2.08320 2.10191 2.10315 2.08735 2.09268 2.10335 2.08747 2.09237 2.09844 2.08251 2.10217 2.09757 2.09144 2.09417 2.09257 2.09520 2.09542 2.09223 2.09564 2.09531 2.09329 2.09440 2.09549 2.09794 2.09026 2.09499 2.09182 2.09523 2.09614 1.52032 -1.71802 2.97016 0.86604 -1.20310 -0.03465 3.12849 -1.60651 2.58058 0.53932 1.25900 -1.92373 -1.81848 1.28197 3.05078 -0.06552 0.00696 -3.10935 0.03428 -3.06618 3.08013 -0.02033 0.00907 -3.12860 3.12498 -0.01269 -1.56556 0.51936 2.63412 1.60229 -2.59597 -0.48122 -3.08103 0.10345 0.01691 -3.08180 -0.00061 3.13770 3.09815 -0.04673 -2.97774 0.18571 0.20827 -2.91147 -0.01240 3.13257 3.12525 -0.01297 -1.32923 1.81155 0.71977 -2.42264 2.88086 -0.26155 3.13816 0.00193 -0.00262 -3.13886 3.14087 -0.00313 -0.00154 3.13765 -1.65325 1.49056 0.34246 -2.79692 2.53093 -0.60845 3.14147 0.00129 -0.00230 3.14070 -3.13863 -0.00915 0.00515 3.13463 0.00485 -3.13959 3.14102 -0.00342 0.00347 -3.13921 -3.13570 0.00480 -0.00071 3.13927 3.13947 -0.00373 -0.00500 3.13774 -3.13434 0.00840 -0.00290 3.13758 3.14155 -0.00116 -0.00125 3.14146 3.14143 0.00095 0.00090 -3.14149 -3.13908 0.00171 0.00195 -3.13884 -3.14080 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.005122 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.355704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 7 13 16 17 16 6 6 9 8 9 11 14 10 12 16 12 29 30 15 31 32 33 34 35 19 20 18 36 37 21 22 23 38 24 39 26 40 27 41 25 42 25 43 44 28 45 28 46 47 1.4066 1.5168 1.3943 1.5139 1.2553 1.2892 1.28 1.4915 1.4237 1.4155 1.4169 1.5136 1.4169 1.4175 1.4943 1.4077 1.0956 1.0923 1.5066 1.1051 1.1069 1.1076 1.103 1.1031 1.4192 1.4167 1.5116 1.101 1.1033 1.418 1.4197 1.4113 1.0963 1.4133 1.0973 1.4126 1.0972 1.4118 1.0957 1.4156 1.0956 1.4138 1.0957 1.096 1.4144 1.0957 1.415 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 16 4 4 5 1 1 8 7 7 11 6 6 7 9 9 12 8 8 12 10 10 11 1 1 1 15 15 31 8 8 8 33 33 34 13 13 19 2 2 3 2 2 2 18 18 36 17 17 21 15 15 23 15 15 24 18 18 26 18 18 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 17 5 9 9 8 9 9 11 14 14 7 10 10 12 16 16 12 29 29 11 30 30 15 31 32 31 32 32 33 34 35 34 35 35 19 20 20 3 10 10 18 36 37 36 37 37 21 22 22 23 38 38 24 39 39 26 40 40 27 41 41 25 42 42 25 43 43 24 44 44 28 45 45 28 46 46 27 47 47 115.1298 115.9918 125.2564 116.89 117.7392 120.9537 118.8787 119.9353 117.9852 120.2419 121.7566 115.8897 122.0464 122.0205 117.579 121.2425 121.1319 121.6518 118.8739 119.4739 120.8162 118.249 120.9346 107.7235 107.0288 108.3108 111.9542 111.6338 109.9887 111.2463 110.6003 110.9814 107.5524 107.2865 109.0429 119.9786 120.6859 119.3354 123.6859 111.4577 124.8438 111.2143 102.6961 107.4391 112.1232 112.035 110.8575 120.3342 120.4025 119.2632 120.211 119.3589 120.4293 120.5001 119.5958 119.9039 120.5122 119.6015 119.8863 120.2322 119.3198 120.4443 120.1802 119.8309 119.9887 119.8962 120.047 120.0567 119.8764 120.0726 120.051 119.937 120.002 120.0609 120.2017 119.7637 120.0346 119.853 120.0467 120.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 17 17 16 16 16 4 4 5 5 1 1 9 9 1 1 8 8 7 7 14 14 7 7 7 11 11 11 6 6 7 7 9 9 16 16 9 9 12 12 8 8 29 29 1 1 31 31 32 32 13 13 20 20 13 13 19 19 2 2 36 36 37 37 17 17 22 22 17 17 21 21 15 15 38 38 15 15 39 39 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 45 45 22 22 46 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 7 7 13 13 13 16 16 17 17 17 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 15 15 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 8 9 15 31 32 3 10 18 36 37 7 10 7 10 11 14 11 14 6 10 6 10 12 29 12 29 33 34 35 33 34 35 12 16 12 16 11 30 11 30 2 3 2 3 10 30 10 30 19 20 19 20 19 20 23 38 23 38 24 39 24 39 21 22 21 22 21 22 26 40 26 40 27 41 27 41 25 42 25 42 25 43 25 43 28 45 28 45 28 46 28 46 24 44 24 44 23 44 23 44 27 47 27 47 26 47 26 87.1482 -98.3931 170.1679 49.6122 -68.9383 -2.0008 179.2312 -92.0363 147.8612 30.9042 72.1819 -110.1708 -104.1365 73.5108 174.8018 -3.7553 0.4013 -178.1558 1.9547 -175.6932 176.4711 -1.1769 0.5279 -179.2499 179.062 -0.7159 -89.7071 29.7531 150.9153 91.7914 -148.7485 -27.5862 -176.5242 5.9326 0.9793 -176.5639 -0.0346 179.7797 177.5114 -2.6743 -170.6904 10.5588 11.8538 -166.8971 -0.7202 179.4706 179.0564 -0.7529 -76.1994 103.7501 41.2078 -138.8427 165.0124 -15.0381 179.801 0.1088 -0.1492 -179.8413 179.9618 -0.1735 -0.0884 179.7763 -94.6504 85.4689 19.6985 -160.1822 145.0904 -34.7903 179.9841 0.0639 -0.1338 179.946 -179.8222 -0.5231 0.2958 179.595 0.2764 -179.8862 179.9653 -0.1974 0.1987 -179.8641 -179.6656 0.2716 -0.0384 179.869 179.8816 -0.211 -0.2865 179.7799 -179.5777 0.4887 -0.1654 179.771 179.9975 -0.0661 -0.0715 179.9921 179.9913 0.0549 0.0502 -179.9961 -179.8571 0.0966 0.112 -179.8417 -179.9546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:14,25,28,23,24,26,27,19,20,21,22,11,12,13,17,8,15,18,10,9,7,16,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:47OOO1O1O1NC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s7;s6s7;s9;s8;s10s11;s1;s8;s13;s2s3s10;s2;s17;s15;s15;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.931457 0.000000 5.402416 2.264854 0.000000 3.082955 5.051628 3.446859 0.000000 3.589492 4.139610 3.168868 2.165492 0.000000 2.847258 4.162178 2.971537 1.218558 1.211676 0.000000 1.380433 4.712526 4.433697 3.029781 3.325784 2.501626 0.000000 2.399533 4.933921 5.165872 4.372946 4.565205 3.815284 1.419638 0.000000 2.421837 3.587863 3.067598 2.314742 2.313897 1.493942 1.404230 2.456340 0.000000 3.697575 2.336096 2.435104 3.365585 3.052176 2.525412 2.430826 2.829514 1.407387 0.000000 3.665173 4.097170 4.795654 4.985153 4.952153 4.298043 2.419185 1.396555 2.804991 2.431103 0.000000 4.166883 2.728746 3.568158 4.583180 4.340531 3.799966 2.790671 2.432426 2.423105 1.397679 1.400081 0.000000 1.477552 6.777622 5.831032 2.973272 4.266805 3.319956 2.413142 3.355074 3.214341 4.498720 4.585623 5.047984 0.000000 2.819219 6.381159 6.634610 5.437797 5.764039 5.020634 2.521265 1.488046 3.814906 4.317493 2.515433 3.802670 3.589881 0.000000 2.341232 7.834550 6.772014 3.529949 4.647980 3.967590 3.598296 4.618885 4.276995 5.659564 5.905644 6.339252 1.500265 4.691856 0.000000 4.954939 1.372555 1.208311 3.732443 3.168993 2.962283 3.813264 4.322803 2.533983 1.494084 3.786353 2.489804 5.627781 5.810846 6.673779 0.000000 7.251628 1.468550 2.716781 5.956399 4.946888 5.152482 6.093483 6.395371 4.870601 3.716329 5.550333 4.172085 8.032143 7.848144 9.013929 2.428834 0.000000 7.543027 2.420722 3.335978 6.183860 4.743094 5.290977 6.546400 7.015421 5.294985 4.397042 6.344913 5.048221 8.415986 8.445820 9.197848 3.179006 1.500952 0.000000 3.192492 7.912320 6.589795 3.182594 4.261681 3.782467 4.289571 5.528563 4.562157 5.947009 6.696656 6.873261 2.511937 5.857843 1.402978 6.698352 8.931749 8.962247 0.000000 3.144160 8.976010 8.084549 4.917411 5.848464 5.252245 4.492343 5.249824 5.405815 6.761690 6.624507 7.272492 2.517532 4.929380 1.402728 7.888230 10.214111 10.377595 2.429627 0.000000 8.405431 3.352427 4.683728 7.366190 5.719349 6.375837 7.417310 7.754103 6.283633 5.370601 7.016305 5.810831 9.418947 9.109024 10.165184 4.346597 2.517065 1.402052 9.970326 11.262639 0.000000 7.293295 3.160079 3.137608 5.549985 4.055847 4.764619 6.486373 7.219337 5.162085 4.584909 6.794958 5.549849 8.052946 8.650738 8.660156 3.359047 2.513728 1.403025 8.230083 9.883661 2.428453 0.000000 4.392206 9.112594 7.777207 4.415677 5.230941 4.972198 5.573789 6.781687 5.852871 7.237703 7.986855 8.184135 3.795582 6.989828 2.423398 7.929907 10.070468 9.960696 1.397155 2.799885 10.913835 9.123724 0.000000 4.357800 10.048103 9.075636 5.789280 6.585397 6.162045 5.731383 6.557580 6.530620 7.919433 7.927142 8.521785 3.799634 6.235035 2.423562 8.955484 11.220970 11.248309 2.800010 1.397567 12.103272 10.635920 2.423042 0.000000 4.868617 10.111031 8.941926 5.584848 6.322307 6.046427 6.189143 7.227015 6.721942 8.128482 8.532825 8.926813 4.298407 7.152783 2.798163 8.975442 11.157618 11.060221 2.423033 2.423216 11.944470 10.292858 1.398819 1.398848 0.000000 8.986681 4.552005 5.605270 7.927527 6.074860 6.930399 8.150806 8.601390 7.039876 6.327773 8.008748 6.882480 10.033438 9.909033 10.607774 5.369641 3.799975 2.423563 10.293790 11.665572 1.397941 2.798892 11.095547 12.375994 12.113253 0.000000 7.954207 4.410316 4.397673 6.277044 4.543599 5.484644 7.311512 8.119334 6.058395 5.674189 7.811957 6.660519 8.762761 9.485818 9.175005 4.606193 3.797204 2.423905 8.619523 10.339275 2.799610 1.396826 9.341009 10.944394 10.488237 2.422587 0.000000 8.780170 4.983538 5.489705 7.445875 5.557751 6.539575 8.104040 8.769213 6.941756 6.460027 8.369720 7.258040 9.733033 10.085114 10.147873 5.478033 4.299824 2.798891 9.666296 11.231332 2.423505 2.422707 10.354486 11.825527 11.420643 1.398558 1.399013 0.000000 4.551047 4.737276 5.697593 6.060242 6.017625 5.389919 3.414424 2.157845 3.896980 3.414076 1.092102 2.157287 5.437228 2.731752 6.762220 4.646673 6.135858 7.005627 7.653698 7.350149 7.552924 7.606177 8.926784 8.669169 9.380923 8.591877 8.634624 9.087712 0.000000 5.261004 2.427042 3.778267 5.469247 5.110589 4.679480 3.885473 3.420989 3.413623 2.157204 2.165456 1.094836 6.121350 4.679457 7.425496 2.678961 3.728174 4.782785 7.925722 8.365543 5.441467 5.530315 9.236891 9.616432 10.008474 6.636650 6.706415 7.192908 2.482627 0.000000 2.123953 6.311744 5.087004 2.207035 3.928533 2.837935 2.559765 3.631532 2.912962 4.117883 4.637693 4.835266 1.107571 4.192078 2.184070 5.058939 7.475823 7.927007 2.682128 3.419733 9.037660 7.516320 4.059755 4.579609 4.834542 9.705524 8.307220 9.375011 5.561766 5.853971 0.000000 2.076680 7.295259 6.494567 3.915826 5.243582 4.240917 2.806414 3.303956 3.840935 4.964507 4.553387 5.247178 1.103011 3.173980 2.190630 6.204925 8.613210 9.128605 3.413921 2.710826 10.113547 8.884675 4.581107 4.085900 4.849162 10.811457 9.670290 10.608068 5.240034 6.287559 1.812726 0.000000 3.474488 6.908345 7.058179 5.870782 6.503951 5.625258 3.178814 2.150519 4.413628 4.836107 2.933178 4.229302 3.857111 1.099634 5.051176 6.296813 8.362931 9.103200 6.286692 5.245702 9.832313 9.337570 7.447007 6.594790 7.580548 10.717198 10.261837 10.917573 2.954683 5.021823 4.370179 3.169899 0.000000 2.349529 6.991216 7.029167 5.303759 5.683925 4.980454 2.630043 2.156213 4.027364 4.829210 3.426524 4.581432 3.058823 1.104713 3.902355 6.304513 8.439779 8.903291 5.140268 3.947129 9.585311 8.955932 6.159018 5.208233 6.189326 10.271935 9.683862 10.318991 3.789299 5.546458 3.894573 2.662375 1.776777 0.000000 3.669334 6.668323 7.246400 6.332742 6.373712 5.773059 3.323997 2.155077 4.515703 4.837485 2.776589 4.122726 4.602747 1.099938 5.589572 6.303929 8.128250 8.686433 6.741349 5.700742 9.195741 9.009589 7.802307 6.926124 7.884714 9.973626 9.797884 10.256975 2.664044 4.855298 5.242390 4.222430 1.772760 1.768032 0.000000 7.926103 1.998971 3.671173 6.893184 5.910848 6.063748 6.688674 6.775766 5.583845 4.302463 5.753642 4.421311 8.760595 8.172904 9.821209 3.214754 1.105755 2.194858 9.842227 10.973796 2.669821 3.452545 11.012953 12.032779 12.052355 4.061037 4.611884 4.854571 6.157688 3.727592 8.248995 9.251212 8.646397 8.867176 8.344732 0.000000 7.505294 2.109185 2.396290 5.830060 5.137931 5.223585 6.375903 6.774500 5.086158 4.000174 5.985900 4.587018 8.100547 8.250422 9.093210 2.564683 1.107308 2.181635 8.937786 10.363499 3.359338 2.751710 10.090155 11.369452 11.247524 4.533794 4.105271 4.832131 6.618268 4.194787 7.413552 8.684501 8.670524 8.826785 8.648720 1.816674 0.000000 3.313347 7.196302 5.693987 2.288243 3.537012 3.046188 4.119499 5.469273 4.061099 5.373983 6.481504 6.443374 2.718715 6.061648 2.168364 5.937836 8.118615 8.149267 1.094319 3.421439 9.226100 7.358924 2.164222 3.894286 3.415302 9.571285 7.788434 8.911167 7.502795 7.443845 2.465159 3.735308 6.496347 5.510305 6.974966 9.071735 8.048123 0.000000 3.230587 9.153275 8.454013 5.498760 6.406603 5.736355 4.489399 4.959556 5.609812 6.879568 6.351517 7.183730 2.728462 4.353651 2.164741 8.134227 10.470399 10.729897 3.416785 1.088156 11.574100 10.365799 3.887984 2.157754 3.408640 12.050258 10.893088 11.729791 6.945576 8.258929 3.753870 2.510523 4.569772 3.330307 5.064335 11.146770 10.666265 4.321459 0.000000 8.812548 3.504173 5.215392 8.015117 6.448818 6.996646 7.731921 7.875571 6.689596 5.634191 6.986603 5.817444 9.874647 9.185601 10.719620 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8.095981 8.337666 9.189820 2.538664 1.103269 2.180219 9.068585 10.520853 3.402181 2.734731 10.295977 11.598884 11.498241 4.588275 4.115635 4.873464 6.788002 4.392425 7.420959 8.627803 8.747120 8.869451 8.757327 1.815045 0.000000 3.129177 7.583121 5.801160 2.556332 3.777600 3.298397 4.127160 5.436301 4.241080 5.588182 6.525345 6.593168 2.731955 5.938858 2.177489 6.204114 8.515176 9.020736 1.096271 3.438709 10.252759 8.500219 2.181930 3.925644 3.446343 10.937324 9.311267 10.508045 7.519937 7.610620 2.589610 3.789462 6.072644 5.473449 6.989460 9.385725 8.137201 0.000000 3.591187 9.544910 8.626877 5.797474 6.779367 6.078685 4.737031 5.080663 5.923149 7.164296 6.469990 7.375313 2.748824 4.362268 2.178683 8.422379 10.877472 11.536688 3.441700 1.097307 12.515150 11.393699 3.920752 2.178992 3.441175 13.290794 12.237006 13.161160 6.992708 8.429468 3.677701 2.417304 4.085178 3.630984 5.225322 11.508605 10.806315 4.343720 0.000000 9.285877 3.487807 5.291081 8.420886 7.330049 7.504697 8.053260 8.048759 6.981244 5.696189 6.941818 5.690814 10.330497 9.401281 11.502799 4.739302 2.745883 2.179851 11.588075 12.677808 1.097222 3.442466 12.817776 13.815009 13.880211 2.178100 3.920942 3.441292 7.216617 4.905618 9.951963 10.702051 10.038895 10.002687 9.398401 2.443394 3.713902 10.796300 12.789684 0.000000 7.261032 3.338816 2.610514 5.424736 4.208375 4.713557 6.476182 7.240341 5.102534 4.495912 6.804960 5.532311 8.175027 8.712513 8.972232 3.194494 2.743403 2.177042 8.589286 10.307630 3.438869 1.095729 9.623592 11.188137 10.879428 3.924978 2.182081 3.445960 7.642383 5.515140 7.665652 8.926691 9.335763 8.963670 9.170949 3.781719 2.548766 7.623560 10.761053 4.344183 0.000000 5.175367 9.966262 8.087440 4.973358 5.757642 5.626467 6.397980 7.623590 6.640350 8.009350 8.828629 8.999899 4.707385 7.840685 3.445229 8.585762 10.824130 11.176692 2.174928 3.919012 12.399400 10.472214 1.095560 3.441705 2.180498 12.931911 11.094571 12.324807 9.775209 10.035656 4.843497 5.580181 7.955696 7.135734 8.846343 11.752041 10.414234 2.511529 5.016309 13.036005 9.570247 0.000000 5.470783 11.532115 10.307155 7.200614 8.057793 7.601795 6.810173 7.376178 7.825565 9.181397 8.789513 9.589749 4.718326 6.727184 3.448610 10.306246 12.768875 13.294569 3.925088 2.179200 14.330933 12.936502 3.442579 1.095698 2.179741 14.980228 13.648788 14.658381 9.376924 10.671881 5.502772 4.755644 6.565000 5.845963 7.532164 13.510245 12.612698 5.021338 2.509040 14.732973 12.222227 4.348145 0.000000 6.074037 11.710764 10.087517 6.886956 7.650526 7.426858 7.460229 8.402344 8.110037 9.526022 9.764403 10.262048 5.439665 8.155856 3.933047 10.375112 12.747813 13.141070 3.442954 3.440843 14.281689 12.541784 2.181729 2.179895 1.095959 14.823111 13.151796 14.290581 10.550268 11.347652 5.939456 5.941133 8.151565 7.285104 9.069355 13.616493 12.448309 4.351994 4.347110 14.841966 11.717228 2.512388 2.511446 0.000000 10.554551 5.444747 6.783630 9.764215 8.201851 8.728141 9.478162 9.580073 8.421803 7.339239 8.621913 7.472777 11.770624 10.870813 12.770659 6.424547 4.718466 3.449070 12.719153 13.919537 2.178069 3.924963 13.811975 14.929385 14.879816 1.095680 3.442260 2.180251 8.927277 6.850911 11.506272 12.250547 11.665577 11.299840 10.818417 4.770865 5.531570 11.928908 14.111217 2.507247 5.020654 13.923617 15.838525 15.756078 0.000000 8.823636 5.350356 4.981664 7.336183 5.585975 6.483857 8.179040 8.910905 6.942652 6.451207 8.511976 7.352658 9.931058 10.280282 10.546457 5.385749 4.716986 3.445668 10.060314 11.799231 3.919169 2.174552 10.909419 12.535563 12.125749 3.441760 1.095450 2.180383 9.275184 7.300245 9.596174 10.733249 11.065955 10.390084 10.620977 5.577114 4.826884 9.154281 12.300685 5.016389 2.510833 10.744194 13.531903 12.852072 4.348408 0.000000 10.355273 6.157298 6.667958 9.317975 7.484260 8.310321 9.533172 9.955773 8.407396 7.647328 9.300734 8.167971 11.598810 11.262843 12.351886 6.676903 5.445856 3.934292 12.052283 13.528511 3.440828 3.443242 12.966876 14.354122 14.092616 2.180239 2.181420 1.095850 9.834005 7.847834 11.355933 12.265718 12.122796 11.474040 11.371008 5.947703 5.949387 11.222257 13.892999 4.346703 4.351820 12.908231 15.293589 14.855965 2.511914 2.512922 0.000000 0.3829901 0.0743254 0.0667031 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= 301 301 301 301 301 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 16349 LenP2D= 49532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.84D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 293 293 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1278.29057266747 -1277.91259170692 0.377980960546 -1276.55083880300 1.361752903927 -1278.63370560627 -2.082866803273 -1278.70867753390 -0.074971927628 -1278.67567375680 0.033003777097 -1278.83716886912 -0.161495112317 -1278.86035884659 -0.023189977477 -1278.86171192707 -0.001353080480 -1278.86185842850 -0.000146501424 -1278.86186228229 -0.000003853789 -1278.86182460497 0.000037677318 -1278.86182740327 -0.000002798303 -1278.86179342358 0.000033979692 -1278.86183292698 -0.000039503402 -1278.86183534659 -0.000002419612 -1278.86183547519 -0.000000128596 -1278.86183547834 -0.000000003155 -1278.86183547844 -0.000000000093 -1278.86183547853 -0.000000000091 -1278.86183548 20 1.274382670216e+03 -7.939646055140e+03 2.909084628129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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. 5.66356854e-02 -6.11380684e-01 -1.63313546e+00 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 8 8 8 8 8 7 6 6 6 6 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 1 -0.005175276 -0.008398079 0.008069067 0.002753656 -0.014813801 -0.015067419 0.009905051 0.053794000 0.045489725 0.058235070 0.072934777 0.020118650 -0.057514179 -0.049245690 0.064697078 -0.005215865 -0.021034530 -0.076548868 -0.003201949 -0.005242687 -0.005995220 -0.000112663 0.003013857 0.005686162 -0.002962845 0.001164999 -0.012672142 -0.006029256 0.006665745 0.012658123 -0.007302049 0.000532245 -0.007172096 -0.005832321 -0.003152592 -0.012418701 0.007522872 0.003857119 0.002283724 0.015075521 -0.009997553 0.000321579 0.001977071 0.011239701 -0.009820032 0.003913550 -0.042163141 -0.036838083 -0.009977190 0.006042385 -0.007309395 -0.003504338 0.006830820 -0.008845219 -0.007506854 0.006158153 0.002285572 0.001572996 -0.001171002 -0.003967943 -0.002734702 -0.001886634 -0.003985369 0.007540007 0.008340096 0.003800028 -0.003646470 0.002716279 0.009321725 0.007844434 -0.007199914 -0.001370181 0.005558530 -0.002624929 0.008464188 -0.006873846 -0.008207018 -0.000818554 0.004969442 0.002356040 0.008485159 -0.002999194 -0.004984982 0.008769392 0.000429827 -0.000984217 -0.002135837 0.000783495 0.000537672 0.002278795 0.003131199 -0.002726965 -0.000202178 0.004947090 0.002338123 -0.000670897 0.001460958 0.002514671 -0.003825873 -0.001840259 0.001455004 -0.000245837 -0.002355799 -0.001509629 -0.002828002 -0.004087583 0.001849893 0.005767046 -0.000077236 -0.001640145 0.000375377 0.000304034 0.000881912 -0.000550762 0.001488983 -0.000865160 -0.005618220 -0.002128400 -0.000499416 -0.005275389 -0.000928770 0.000850057 -0.000040328 -0.000985435 0.001431122 0.004028768 0.004164678 -0.002964323 -0.000204122 0.002846116 -0.001141050 0.003960480 -0.003451713 -0.003677604 -0.000012505 0.001563396 0.001011669 0.003536054 -0.001543783 -0.002385277 0.004042482 0.076548868 0.016263061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.89185222914 -1278.89188848131 -0.000036252168 -1278.89188692653 0.000001554779 -1278.89188865648 -0.000001729951 -1278.89188881953 -0.000000163041 -1278.89188887801 -0.000000058481 -1278.89188890005 -0.000000022048 -1278.89188890026 -0.000000000204 -1278.89188890025 0.000000000005 -1278.89188890034 -0.000000000090 -1278.89188890 10 1.272736184088e+03 -7.801013565818e+03 2.840950323733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:14,25,28,23,24,26,27,19,20,21,22,11,12,13,17,8,15,18,10,9,7,16,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:47OOO1O1O1NC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s7;s6s7;s9;s8;s10s11;s1;s8;s13;s2s3s10;s2;s17;s15;s15;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245190 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 0 1 AuxInfo=1/0/N:14,25,28,23,24,26,27,19,20,21,22,11,12,13,17,8,15,18,10,9,7,16,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:47OOO1O1O1NC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s7;s6s7;s9;s8;s10s11;s1;s8;s13;s2s3s10;s2;s17;s15;s15;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10007.inp" -scrdir="/scratch/" chk=000245190-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 000245190 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 16 16 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 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 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 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| 0.000201 0.000057 0.101303 0.025307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2408.4351094101 318 748 318 99 99 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 47 47 47 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 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:14,25,28,23,24,26,27,19,20,21,22,11,12,13,17,8,15,18,10,9,7,16,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:47OOO1O1O1NC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s7;s6s7;s9;s8;s10s11;s1;s8;s13;s2s3s10;s2;s17;s15;s15;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107840 0.000000 5.237533 2.336960 0.000000 3.019804 5.148393 3.307134 0.000000 3.462468 4.579897 2.989063 2.281581 0.000000 2.748616 4.348369 2.764295 1.289249 1.279973 0.000000 1.406626 4.861682 4.366926 3.049262 3.305804 2.464097 0.000000 2.462810 5.057479 5.185014 4.394827 4.557980 3.786783 1.423664 0.000000 2.430090 3.709053 2.959083 2.371942 2.374877 1.491496 1.415474 2.457967 0.000000 3.743152 2.387732 2.439706 3.421294 3.164419 2.544528 2.477457 2.877454 1.416855 0.000000 3.732882 4.156663 4.883339 5.018353 4.986861 4.283361 2.434643 1.416889 2.795005 2.456704 0.000000 4.227835 2.750733 3.692957 4.637623 4.436039 3.814877 2.824274 2.466278 2.424137 1.417499 1.407706 0.000000 1.516800 6.976533 5.923598 3.189305 4.444400 3.507361 2.468078 3.309799 3.375754 4.647279 4.578381 5.119369 0.000000 2.912415 6.533870 6.673664 5.473509 5.740922 5.007088 2.547245 1.513614 3.845320 4.390868 2.560486 3.859024 3.466858 0.000000 2.441721 8.203450 6.905352 3.821184 4.961047 4.275736 3.728568 4.641752 4.533778 5.903550 5.969816 6.496741 1.506633 4.600925 0.000000 4.965822 1.394287 1.255313 3.760596 3.330730 2.986208 3.845941 4.370856 2.537044 1.494290 3.829173 2.536221 5.785662 5.884433 6.937977 0.000000 7.417723 1.513924 2.772411 6.015954 5.387796 5.324268 6.249900 6.551180 4.990608 3.788580 5.667301 4.260897 8.238348 8.037650 9.392495 2.467007 0.000000 7.972450 2.496586 3.455386 6.654738 5.528206 5.804450 6.891594 7.250591 5.626785 4.544590 6.424271 5.068545 8.967540 8.714191 10.005978 3.289534 1.511566 0.000000 3.149670 8.351462 6.725787 3.484766 4.587935 4.104232 4.380045 5.544395 4.813633 6.210277 6.776667 7.058770 2.533938 5.763187 1.419186 7.001929 9.382676 9.897112 0.000000 3.413513 9.414883 8.256954 5.232615 6.235996 5.613736 4.712379 5.348255 5.725249 7.061190 6.744080 7.479660 2.540777 4.902673 1.416703 8.202106 10.667944 11.271930 2.447687 0.000000 8.951113 3.387252 4.796807 7.930372 6.672204 6.993875 7.811819 7.981547 6.658731 5.492535 7.015518 5.730913 10.033780 9.375356 11.110011 4.427554 2.541777 1.418013 11.080489 12.319002 0.000000 7.830779 3.306729 3.332377 6.290252 4.926062 5.454234 6.941599 7.538033 5.621875 4.829864 6.944987 5.648228 8.847840 8.997979 9.711997 3.568649 2.544057 1.419657 9.421142 11.007241 2.448322 0.000000 4.412254 9.657366 7.943781 4.731767 5.627848 5.341777 5.710975 6.839975 6.152177 7.554878 8.111089 8.421189 3.831567 6.922789 2.453886 8.296858 10.637261 11.065511 1.411310 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3.713902 10.796300 12.789685 0.000000 7.261033 3.338816 2.610514 5.424736 4.208375 4.713557 6.476182 7.240341 5.102534 4.495913 6.804961 5.532312 8.175028 8.712514 8.972232 3.194495 2.743404 2.177042 8.589286 10.307630 3.438869 1.095729 9.623592 11.188138 10.879429 3.924979 2.182081 3.445960 7.642383 5.515141 7.665652 8.926691 9.335764 8.963670 9.170950 3.781719 2.548767 7.623560 10.761054 4.344184 0.000000 5.175366 9.966262 8.087439 4.973358 5.757642 5.626467 6.397980 7.623590 6.640349 8.009350 8.828629 8.999898 4.707385 7.840684 3.445229 8.585762 10.824130 11.176692 2.174928 3.919012 12.399399 10.472214 1.095560 3.441706 2.180499 12.931911 11.094571 12.324806 9.775209 10.035656 4.843497 5.580182 7.955696 7.135734 8.846343 11.752040 10.414234 2.511529 5.016310 13.036005 9.570246 0.000000 5.470783 11.532115 10.307155 7.200614 8.057793 7.601795 6.810173 7.376179 7.825565 9.181397 8.789513 9.589749 4.718325 6.727184 3.448609 10.306246 12.768875 13.294568 3.925088 2.179200 14.330933 12.936502 3.442579 1.095697 2.179741 14.980228 13.648788 14.658381 9.376924 10.671881 5.502772 4.755644 6.564999 5.845963 7.532164 13.510244 12.612698 5.021338 2.509040 14.732973 12.222227 4.348145 0.000000 6.074037 11.710765 10.087517 6.886955 7.650526 7.426859 7.460229 8.402344 8.110037 9.526022 9.764403 10.262048 5.439665 8.155856 3.933047 10.375112 12.747813 13.141069 3.442954 3.440843 14.281689 12.541785 2.181730 2.179895 1.095959 14.823111 13.151796 14.290581 10.550268 11.347651 5.939456 5.941133 8.151565 7.285103 9.069355 13.616493 12.448309 4.351995 4.347110 14.841966 11.717228 2.512388 2.511445 0.000000 10.554551 5.444747 6.783630 9.764215 8.201851 8.728141 9.478162 9.580073 8.421804 7.339239 8.621913 7.472777 11.770625 10.870814 12.770660 6.424547 4.718466 3.449070 12.719154 13.919537 2.178070 3.924963 13.811975 14.929386 14.879816 1.095680 3.442260 2.180251 8.927277 6.850912 11.506272 12.250547 11.665578 11.299841 10.818417 4.770865 5.531570 11.928908 14.111218 2.507247 5.020654 13.923617 15.838525 15.756078 0.000000 8.823637 5.350356 4.981664 7.336184 5.585975 6.483857 8.179041 8.910905 6.942652 6.451207 8.511976 7.352658 9.931059 10.280283 10.546458 5.385750 4.716986 3.445668 10.060314 11.799231 3.919169 2.174552 10.909419 12.535563 12.125750 3.441760 1.095450 2.180383 9.275184 7.300246 9.596175 10.733249 11.065956 10.390084 10.620978 5.577115 4.826884 9.154281 12.300686 5.016389 2.510833 10.744194 13.531904 12.852073 4.348408 0.000000 10.355273 6.157297 6.667958 9.317976 7.484261 8.310321 9.533172 9.955773 8.407396 7.647328 9.300734 8.167971 11.598810 11.262843 12.351887 6.676904 5.445857 3.934292 12.052283 13.528510 3.440829 3.443242 12.966875 14.354123 14.092616 2.180239 2.181420 1.095850 9.834005 7.847834 11.355933 12.265717 12.122797 11.474041 11.371008 5.947704 5.949387 11.222257 13.892999 4.346704 4.351820 12.908231 15.293588 14.855965 2.511914 2.512922 0.000000 C22H19NO5 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 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:14,25,28,23,24,26,27,19,20,21,22,11,12,13,17,8,15,18,10,9,7,16,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:47OOO1O1O1NC3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s1;s7;s6s7;s9;s8;s10s11;s1;s8;s13;s2s3s10;s2;s17;s15;s15;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s11;s12;s13;s13;s14;s14;s14;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829901 0.0743254 0.0667031 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= 21321 NPrTT= 110391 LenC2= 16349 LenP2D= 49532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.84D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 293 293 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1278.32139930577 -1278.42705436520 -0.105655059431 -1273.09773708316 5.329317282039 -1278.47544882386 -5.377711740705 -1278.78203747081 -0.306588646947 -1278.35488425015 0.427153220658 -1278.75662073870 -0.401736488544 -1278.76716105687 -0.010540318176 -1278.87318659780 -0.106025540931 -1278.88864055146 -0.015453953657 -1278.89183587377 -0.003195322307 -1278.89199823690 -0.000162363136 -1278.89201727692 -0.000019040022 -1278.89189055833 0.000126718591 -1278.89188474097 0.000005817365 -1278.89187423241 0.000010508563 -1278.89188847264 -0.000014240239 -1278.89190408590 -0.000015613258 -1278.89190522305 -0.000001137143 -1278.89190527119 -0.000000048149 -1278.89190527346 -0.000000002264 -1278.89190527361 -0.000000000154 -1278.89190527367 -0.000000000060 -1278.89190527 23 1.272736097438e+03 -7.801013297500e+03 2.840950185378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 939524096 MDV= 939315823 LenX= 939315823 LenY= 939214258 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523304 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= 630000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 6.35D+02 6.60D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 4.37D+02 7.26D+00. 141 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.40D+00 8.56D-02. 141 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.04D-03 2.55D-03. 112 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.58D-07 2.16D-05. 18 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.81D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 5.28D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 697 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.214 -11.619 278.879 -1.247 -0.139 165.283 581.490 -29.000 591.074 18.661 -3.575 349.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7552.600S 2018-01-22T19:23:04.000+01:00 -18.81442 -18.80657 -18.80483 -18.79062 -18.76978 -14.21471 -10.04247 -9.98867 -9.98185 -9.96405 -9.95934 -9.95564 -9.94854 -9.93459 -9.93281 -9.92162 -9.91732 -9.91329 -9.91214 -9.91176 -9.91104 -9.91057 -9.90938 -9.90925 -9.90880 -9.90750 -9.90629 -9.90396 -1.11468 -1.01509 -0.96695 -0.95911 -0.93867 -0.82039 -0.78332 -0.77983 -0.75386 -0.73217 -0.71026 -0.69984 -0.67881 -0.67566 -0.66591 -0.64966 -0.63341 -0.61944 -0.57596 -0.55563 -0.55167 -0.54848 -0.53776 -0.52945 -0.51854 -0.49452 -0.47941 -0.47498 -0.46526 -0.46379 -0.45134 -0.44690 -0.43915 -0.42635 -0.42534 -0.42419 -0.41712 -0.41441 -0.40400 -0.40169 -0.39630 -0.38015 -0.37874 -0.37708 -0.37426 -0.37158 -0.36728 -0.36543 -0.35510 -0.34937 -0.33935 -0.33163 -0.32401 -0.31962 -0.31450 -0.31272 -0.30091 -0.29985 -0.29808 -0.27190 -0.26950 -0.26160 -0.25526 -0.24326 -0.24092 -0.24012 -0.23221 -0.23071 -0.22793 -0.22699 -0.22260 -0.12956 -0.10001 -0.06705 -0.05363 -0.04852 -0.04213 -0.03847 -0.01323 0.03278 0.05069 0.06365 0.07194 0.08007 0.08992 0.09205 0.09666 0.10080 0.10391 0.10566 0.11479 0.12285 0.12753 0.12955 0.13093 0.13445 0.13764 0.13841 0.14246 0.14966 0.15200 0.15700 0.16031 0.16346 0.17210 0.17370 0.18054 0.18219 0.18513 0.19566 0.20045 0.21775 0.21979 0.22088 0.22448 0.22688 0.23339 0.23773 0.24205 0.25210 0.25872 0.26090 0.26678 0.27006 0.27283 0.27705 0.27740 0.28314 0.28836 0.29340 0.29809 0.31154 0.31441 0.31603 0.32305 0.32710 0.33273 0.33546 0.33914 0.34163 0.34392 0.34813 0.35328 0.35560 0.35903 0.36179 0.36451 0.36539 0.37043 0.37798 0.37934 0.38368 0.39148 0.39286 0.39495 0.39842 0.40081 0.40858 0.40875 0.41315 0.41612 0.42108 0.42420 0.43126 0.43360 0.43940 0.44181 0.45270 0.46397 0.46494 0.47829 0.48239 0.48830 0.49237 0.49922 0.50720 0.51062 0.53186 0.54142 0.54469 0.55538 0.57064 0.57699 0.59617 0.59862 0.60940 0.61408 0.61482 0.61978 0.62578 0.63155 0.65242 0.65369 0.65629 0.66172 0.67130 0.67908 0.69487 0.70287 0.71282 0.72045 0.72505 0.73366 0.75617 0.76507 0.77859 0.78773 0.80130 0.81391 0.82345 0.84294 0.85937 0.86775 0.88480 0.89540 0.89974 0.90770 0.92247 0.92975 0.93434 0.94299 0.96742 0.97721 0.97903 0.99068 1.00142 1.00394 1.00747 1.01958 1.03703 1.05309 1.05662 1.07239 1.09159 1.09792 1.10527 1.11202 1.12312 1.13527 1.15734 1.16931 1.17562 1.19039 1.19404 1.21036 1.23184 1.26809 1.26954 1.29204 1.30635 1.32254 1.33618 1.36741 1.40227 1.43715 1.48636 1.49712 1.67154 1.68406 1.75320 1.76889 1.80216 22.24908 22.30392 22.31806 22.51257 22.51471 22.52504 22.54913 22.55354 22.55521 22.58222 22.59006 22.60913 22.62312 22.64878 22.65904 22.66086 22.67199 22.67418 22.69477 22.77082 22.77534 22.78077 31.32087 41.48855 41.51949 41.52322 41.55713 41.57487 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 43 44 45 46 47 O O O O O N C C C C 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 H -0.280317 -0.275466 -0.245346 -0.191687 -0.155680 0.036692 0.102210 0.354068 0.158200 0.137387 -0.373896 -0.352666 -0.461038 -0.811426 0.501881 0.212675 -0.482301 0.476780 -0.369271 -0.426742 -0.390866 -0.359488 -0.222826 -0.224085 -0.231217 -0.225717 -0.227389 -0.230899 0.243284 0.280117 0.247728 0.204920 0.234593 0.266678 0.233733 0.223964 0.247754 0.268614 0.226593 0.231263 0.271866 0.230336 0.226464 0.229563 0.227787 0.232187 0.230989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.280317 -0.275466 -0.245346 -0.191687 -0.155680 0.036692 0.102210 0.354068 0.158200 0.137387 -0.130612 -0.072549 -0.008390 -0.076422 0.501881 0.212675 -0.010583 0.476780 -0.100657 -0.200148 -0.159604 -0.087622 0.007510 0.002379 -0.001654 0.002070 0.004798 0.000090 0.00000 -1.04573368e-01 2.08926426e+00 -1.35895410e-01 3.62213935e+02 -1.16193135e+01 2.78878525e+02 -1.24702124e+00 -1.39390511e-01 1.65283190e+02 -6.4261 -3.0702 -0.0006 -0.0002 0.0005 2.8226 17.1702 19.9070 21.8634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1139 19.7658 21.7847 29.7350 34.4957 40.1000 52.9895 74.0608 89.5200 100.6478 117.2908 119.0562 124.6841 130.7539 157.5873 172.6555 205.4817 228.8038 249.4269 259.2927 294.4417 302.5201 314.3579 332.4650 344.4031 390.5604 396.6961 404.0509 404.2355 419.0444 475.3903 484.6275 514.6975 538.0934 555.1859 584.9319 595.6065 615.8704 617.4283 619.0296 635.2802 666.8048 703.4501 704.1688 713.1513 729.5690 745.2306 753.9812 760.7232 771.1392 813.4030 817.2131 837.1014 850.1930 855.4925 858.4390 861.1077 888.5258 930.7876 933.2922 941.5339 968.1132 976.9425 978.4030 982.3167 984.9045 990.2460 990.6891 1001.3533 1003.7523 1008.5413 1026.6653 1027.7220 1046.9970 1089.8033 1092.0867 1112.7023 1146.9808 1171.2901 1173.3745 1174.4084 1188.5544 1190.4793 1191.1760 1222.7891 1230.0376 1234.0137 1244.8780 1253.8391 1260.6152 1329.1496 1331.0993 1343.3084 1348.7513 1369.7746 1386.2472 1386.4896 1391.5735 1396.3221 1400.5945 1442.0977 1443.4420 1460.1840 1461.6438 1472.8187 1476.8746 1482.5002 1485.8762 1486.7206 1562.8227 1594.7311 1595.5812 1604.3051 1614.8561 1616.3670 1616.7122 2979.5101 2990.1252 3039.6176 3058.2252 3063.6159 3102.0052 3114.5406 3117.1522 3119.7653 3127.4241 3130.5784 3137.8594 3140.5679 3142.4425 3149.9966 3153.3174 3164.8377 3167.1308 3187.6684 5.9519 5.1359 6.1186 4.4487 4.9908 5.5169 6.0256 5.6340 5.2876 4.4011 5.5450 1.0483 8.1391 5.9874 5.2714 7.8083 6.5958 5.8788 6.7533 5.6687 3.7135 4.8623 6.7743 2.6279 3.1399 3.8479 3.9896 2.8156 2.8232 5.6991 4.0176 4.0017 5.4766 6.4578 4.8666 5.0183 4.8602 6.2642 6.3749 6.0285 6.2113 7.1225 2.0555 1.8479 4.8999 4.8489 4.5802 3.1405 2.3717 3.6827 5.6587 3.5095 2.7749 1.6440 2.5439 1.3311 1.6587 6.1141 1.5965 1.8583 2.4004 1.6446 1.5554 1.5613 1.3850 1.4170 5.4698 6.1825 1.3279 1.3383 1.7117 2.1930 2.2137 1.5507 1.5293 1.5216 4.2969 4.0728 1.5499 1.0727 1.0549 1.1001 1.1191 1.1270 2.8287 2.5913 1.2211 7.2951 3.1091 2.3443 1.2726 1.2600 1.5294 1.3073 7.7284 7.0353 7.9900 2.3084 3.7694 1.9908 2.1867 2.1911 1.1451 1.1192 1.1219 2.9114 1.1266 2.3166 2.3010 6.3886 6.1096 6.0915 7.6189 6.8548 6.1761 8.5267 1.0406 1.0570 1.0585 1.1073 1.0930 1.1005 1.1067 1.0873 1.0882 1.0869 1.0873 1.0919 1.0905 1.0918 1.0965 1.0964 1.1016 1.1015 1.0943 0.0009 0.0012 0.0017 0.0023 0.0035 0.0052 0.0100 0.0182 0.0250 0.0263 0.0449 0.0088 0.0746 0.0603 0.0771 0.1371 0.1641 0.1813 0.2475 0.2246 0.1897 0.2622 0.3944 0.1711 0.2194 0.3458 0.3699 0.2708 0.2718 0.5896 0.5350 0.5537 0.8548 1.1017 0.8838 1.0116 1.0158 1.3999 1.4318 1.3611 1.4769 1.8659 0.5993 0.5399 1.4683 1.5206 1.4987 1.0519 0.8087 1.2903 2.2059 1.3809 1.1457 0.7001 1.0969 0.5779 0.7246 2.8440 0.8149 0.9537 1.2537 0.9082 0.8746 0.8806 0.7874 0.8098 3.1602 3.5751 0.7845 0.7944 1.0258 1.3619 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