Gaussian 09 GINC-KIMIK2063 CBGUSER 000278404 EM64L-G09RevD.01 25-Mar-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 294.15889999999985 0 1 AuxInfo=1/0/N:16,17,22,19,11,15,20,13,12,21,18,14,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s2s11;s1s6s13;s3s12;s4s11;s5s15;s6s8;s6s7;s7s18;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s2;s19;s3;s4;s5;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3792.inp" -scrdir="/scratch/" chk=000278404.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 000278404 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 22 12 14 13 32 15 34 16 35 17 36 14 18 19 19 20 18 22 21 22 21 38 39 12 13 16 23 15 24 14 25 26 17 27 28 29 30 31 20 33 21 37 1.4657 1.4322 1.4313 0.9846 1.4306 0.9884 1.4326 0.9786 1.4285 0.9864 1.4752 1.4032 1.4431 1.3325 1.4065 1.3739 1.3639 1.3843 1.3663 1.367 1.0092 1.0085 1.541 1.5466 1.5311 1.1236 1.539 1.1128 1.556 1.1119 1.1188 1.5407 1.1172 1.1034 1.1118 1.1061 1.1058 1.4398 1.082 1.4268 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 15 16 17 14 14 18 19 18 21 21 21 38 12 12 12 13 13 16 1 1 1 11 11 15 2 2 2 11 11 14 1 1 1 6 6 13 3 3 3 12 12 17 4 4 4 11 11 28 5 5 5 15 15 30 6 6 8 6 6 7 7 7 18 9 9 10 8 8 9 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 32 34 35 36 18 19 19 20 22 22 38 39 39 13 16 23 16 23 23 11 15 24 15 24 24 11 14 25 14 25 25 6 13 26 13 26 26 12 17 27 17 27 27 11 28 29 28 29 29 15 30 31 30 31 31 8 20 20 7 33 33 18 21 21 10 20 20 9 37 37 110.1191 109.7925 109.9413 110.6937 109.5971 128.2346 125.6122 105.7719 105.8534 113.5776 118.6932 120.3359 120.8509 118.8089 104.7295 112.7899 109.3074 112.2345 108.1645 109.4253 105.5488 104.9614 106.5665 113.9023 112.7787 112.2375 111.1199 103.6106 109.2177 105.346 113.1215 114.0047 107.9567 107.2768 105.4434 112.6672 109.8993 113.1725 110.9388 109.3171 102.518 111.6149 111.2395 110.8502 109.5986 109.8764 103.1025 111.9795 112.4686 109.4467 109.6133 103.5199 109.7867 112.654 111.5613 109.3968 130.2283 105.7188 124.0435 112.3807 121.1679 126.4461 110.249 132.4089 117.3421 118.5363 118.6994 122.7642 127.6441 116.6251 115.7308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 14 14 14 12 12 12 32 32 32 34 34 34 35 35 35 36 36 36 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 22 22 21 21 38 38 39 39 13 13 13 16 16 16 23 23 23 12 12 12 16 16 16 23 23 23 12 12 12 13 13 13 23 23 23 1 1 1 11 11 11 24 24 24 2 2 2 11 11 11 25 25 25 3 3 3 12 12 12 27 27 27 6 6 8 8 7 7 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 12 12 12 14 14 14 13 13 13 15 15 15 16 16 16 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 11 15 24 6 13 26 11 14 25 12 17 27 11 28 29 15 30 31 1 13 26 1 13 26 8 20 8 20 7 33 7 33 6 33 18 21 6 20 9 37 10 20 8 37 9 20 9 20 1 15 24 1 15 24 1 15 24 2 14 25 2 14 25 2 14 25 4 28 29 4 28 29 4 28 29 3 17 27 3 17 27 3 17 27 1 6 26 1 6 26 1 6 26 5 30 31 5 30 31 5 30 31 7 21 7 21 9 10 9 10 -27.2542 -147.8967 92.882 -103.0564 18.6152 139.5093 -73.5365 173.7935 51.9455 -52.2735 71.2355 -171.1081 -72.4238 51.0244 167.6161 -54.863 -175.2757 68.0122 71.2907 -46.9826 -174.1895 -100.5915 141.1351 13.9283 6.4474 -174.6574 179.5963 -1.5085 175.0405 -5.7453 1.6588 -179.127 -1.0328 179.8031 0.025 -179.9662 178.6727 -0.0438 0.1671 -179.8923 -179.8046 0.0743 -0.1881 179.8709 -179.5727 0.5537 -0.333 179.7934 24.2655 138.8746 -91.7003 146.5988 -98.7921 30.633 -91.4339 23.1752 152.6002 -124.8856 -13.3181 111.8428 112.42 -136.0125 -10.8516 -8.3947 103.1728 -131.6662 170.5534 48.352 -75.3889 -71.432 166.3666 42.6257 48.6527 -73.5487 162.7104 66.4841 -55.6963 179.9188 -48.472 -170.6524 64.9627 -178.1686 59.651 -64.7338 114.3501 -126.9785 -1.5286 -2.4503 116.2211 -118.3291 -127.0588 -8.3874 117.0625 68.5945 -176.7187 -53.2232 -168.2972 -53.6104 69.885 -43.6943 70.9924 -165.5121 0.9801 -179.0272 179.9622 -0.0452 -179.9801 -0.1067 0.0293 179.9027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12175 LenP2D= 38857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.28D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00227 0.00284 0.00363 0.00540 0.00719 0.00844 0.01142 0.01182 0.01271 0.01560 0.01631 0.01689 0.01764 0.01933 0.01974 0.02108 0.02129 0.02130 0.02188 0.02568 0.03001 0.03432 0.03737 0.03958 0.04055 0.04305 0.04703 0.04895 0.05125 0.05284 0.05351 0.05505 0.05768 0.05941 0.06110 0.06364 0.06815 0.07755 0.08211 0.08707 0.10410 0.11463 0.11874 0.13378 0.13832 0.13959 0.14998 0.15629 0.15838 0.15977 0.16002 0.16019 0.16143 0.16371 0.16945 0.17421 0.17608 0.18744 0.20028 0.20602 0.22016 0.23176 0.23526 0.24593 0.24650 0.24995 0.25041 0.25162 0.25391 0.27321 0.28335 0.28742 0.28772 0.30291 0.30412 0.31305 0.31706 0.31937 0.32346 0.32466 0.32540 0.33026 0.33047 0.33222 0.33400 0.33471 0.34856 0.35749 0.36754 0.37277 0.38426 0.40108 0.40342 0.40542 0.41197 0.42037 0.43721 0.45958 0.46146 0.46249 0.47544 0.49610 0.49768 0.50032 0.50209 0.50615 0.51397 0.51625 0.51974 0.56354 RFO step: Lambda=-1.35835040D-07. 1 2 3 0.00106476 0.00000123 0.00000000 0.00000109 0.00000003 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 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 D103 D104 D105 D106 D107 D108 D109 D110 2.85150 2.78544 2.75636 1.88139 2.79566 1.88326 2.80920 1.87167 2.76403 1.87995 2.77063 2.65200 2.65947 2.53729 2.66271 2.58517 2.58665 2.60119 2.58182 2.58330 1.92362 1.92374 2.91013 2.92903 2.89679 2.09624 2.89814 2.09435 2.93285 2.09226 2.08464 2.91278 2.08876 2.09378 2.08490 2.08568 2.09960 2.68417 2.05655 2.69520 2.06771 1.88795 1.84175 1.84458 1.89946 1.85463 2.21962 2.20723 1.85441 1.81309 1.94992 2.06684 2.09273 2.07732 2.11312 1.79777 2.03609 1.88447 1.93596 1.88507 1.91644 1.79398 1.84872 1.88989 2.02526 1.94451 1.94757 1.98341 1.89366 1.93197 1.82348 1.90767 1.92033 1.92588 1.86370 1.89032 1.98400 1.87655 1.92185 1.92594 1.89936 1.82658 1.97846 1.92330 1.90386 1.90637 1.92658 1.82924 1.95900 1.93702 1.90136 1.91671 1.84955 1.94796 1.93614 1.91222 1.90073 2.24783 1.83412 2.20123 1.97964 2.12155 2.18192 1.94343 2.30354 2.03620 2.07545 2.07387 2.13387 2.23831 2.02688 2.01800 -0.57214 -2.70492 1.48710 -1.92574 0.23840 2.30770 -1.08449 -3.10446 1.06995 -0.76884 1.41234 -2.83755 -1.43882 0.72308 2.76781 -0.79376 -2.88603 1.33044 1.15295 -0.94007 -3.07201 -1.91273 2.27742 0.14549 0.04913 -3.08845 3.12716 -0.01042 3.09243 -0.06219 0.01382 -3.14080 -0.01063 -3.13866 0.00349 -3.13147 3.14156 -0.00484 0.00436 -3.13918 3.13954 -0.00062 -0.00185 -3.14150 -3.14022 -0.00010 -0.00250 3.13762 0.66979 2.67846 -1.35053 2.79453 -1.47998 0.77421 -1.32177 0.68690 2.94110 -2.59056 -0.52964 1.52499 1.50151 -2.72076 -0.66612 -0.59944 1.46148 -2.76707 -3.07085 1.06969 -1.06257 -1.02036 3.12018 0.98793 1.06186 -1.08079 3.07014 0.89991 -1.23545 2.90850 -1.07757 3.07026 0.93102 2.95290 0.81754 -1.32169 2.31037 -1.84491 0.26176 0.18909 2.31699 -1.85952 -1.85685 0.27105 2.37772 0.95598 2.99467 -1.18944 3.10603 -1.13847 0.96060 -1.02719 1.01150 3.11057 0.00456 3.14065 -3.13315 0.00293 3.13480 -0.00531 0.00011 -3.14000 0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00008 0.00008 -0.00009 -0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00048 -0.00017 -0.00012 0.00020 -0.00029 0.00009 0.00004 -0.00004 -0.00009 -0.00054 -0.00045 -0.00057 -0.00049 -0.00040 -0.00052 -0.00055 -0.00046 -0.00058 0.00082 0.00083 0.00090 0.00079 0.00080 0.00087 0.00097 0.00098 0.00104 -0.00010 0.00002 0.00016 0.00000 0.00013 0.00026 -0.00016 -0.00003 0.00010 0.00037 0.00031 0.00039 0.00022 0.00015 0.00024 0.00031 0.00024 0.00033 -0.00093 -0.00088 -0.00091 -0.00081 -0.00077 -0.00079 -0.00080 -0.00075 -0.00078 -0.00159 -0.00140 -0.00152 -0.00144 -0.00125 -0.00137 -0.00163 -0.00145 -0.00157 -0.00003 -0.00005 0.00034 0.00032 -0.00013 -0.00008 -0.00011 -0.00006 0.00009 -0.00014 -0.00001 0.00000 0.00005 -0.00003 0.00007 -0.00014 -0.00006 0.00000 0.00017 -0.00012 0.00022 -0.00014 -0.00012 -0.00008 -0.00006 0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00012 0.00022 0.00007 -0.00006 0.00009 -0.00002 0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00010 0.00000 -0.00003 0.00000 0.00011 0.00006 0.00016 0.00040 0.00005 0.00025 -0.00023 -0.00005 0.00010 0.00011 -0.00004 0.00006 0.00020 -0.00026 0.00013 0.00003 0.00015 -0.00005 -0.00011 -0.00015 0.00008 -0.00001 -0.00001 0.00005 -0.00008 -0.00003 -0.00024 -0.00002 0.00013 0.00016 -0.00007 0.00004 0.00005 0.00004 -0.00015 0.00002 -0.00015 0.00017 0.00018 -0.00010 0.00003 -0.00002 -0.00020 0.00011 -0.00008 0.00004 0.00016 -0.00009 0.00012 -0.00013 0.00012 0.00015 -0.00005 -0.00005 -0.00021 0.00005 0.00010 0.00004 -0.00014 -0.00004 -0.00005 0.00010 -0.00005 -0.00001 0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00002 0.00047 0.00055 0.00070 -0.00002 -0.00007 -0.00019 0.00051 0.00054 0.00064 -0.00349 -0.00363 -0.00368 -0.00013 -0.00022 -0.00034 -0.00013 -0.00023 -0.00036 0.00038 0.00028 0.00015 0.00019 0.00035 -0.00025 -0.00009 -0.00045 -0.00014 -0.00004 0.00027 0.00015 -0.00017 -0.00021 -0.00007 0.00004 -0.00015 -0.00005 0.00037 -0.00015 -0.00007 0.00017 -0.00026 0.00009 0.00001 -0.00004 -0.00011 -0.00072 -0.00065 -0.00072 -0.00067 -0.00060 -0.00067 -0.00071 -0.00065 -0.00072 0.00104 0.00100 0.00109 0.00095 0.00090 0.00100 0.00123 0.00118 0.00128 0.00009 0.00016 0.00031 0.00025 0.00032 0.00046 -0.00001 0.00006 0.00020 -0.00025 -0.00025 -0.00023 -0.00038 -0.00037 -0.00035 -0.00028 -0.00028 -0.00025 -0.00115 -0.00104 -0.00109 -0.00095 -0.00084 -0.00089 -0.00098 -0.00087 -0.00092 -0.00178 -0.00155 -0.00166 -0.00163 -0.00140 -0.00151 -0.00183 -0.00160 -0.00170 0.00019 0.00007 0.00035 0.00023 -0.00025 -0.00017 -0.00010 -0.00002 2.85159 2.78530 2.75635 1.88139 2.79571 1.88323 2.80927 1.87153 2.76396 1.87995 2.77080 2.65188 2.65969 2.53715 2.66259 2.58509 2.58660 2.60121 2.58178 2.58326 1.92364 1.92375 2.91025 2.92925 2.89686 2.09618 2.89823 2.09433 2.93288 2.09225 2.08459 2.91285 2.08876 2.09378 2.08491 2.08569 2.09958 2.68427 2.05656 2.69517 2.06772 1.88806 1.84181 1.84474 1.89986 1.85468 2.21988 2.20700 1.85436 1.81320 1.95004 2.06679 2.09279 2.07752 2.11287 1.79790 2.03612 1.88462 1.93591 1.88496 1.91630 1.79407 1.84871 1.88988 2.02531 1.94443 1.94754 1.98317 1.89364 1.93211 1.82364 1.90761 1.92036 1.92593 1.86373 1.89017 1.98402 1.87641 1.92202 1.92612 1.89926 1.82661 1.97844 1.92309 1.90397 1.90630 1.92662 1.82940 1.95891 1.93714 1.90124 1.91683 1.84970 1.94790 1.93608 1.91202 1.90078 2.24793 1.83416 2.20109 1.97959 2.12150 2.18202 1.94338 2.30354 2.03625 2.07547 2.07387 2.13384 2.23832 2.02686 2.01801 -0.57207 -2.70494 1.48712 -1.92528 0.23895 2.30840 -1.08451 -3.10454 1.06976 -0.76833 1.41289 -2.83691 -1.44231 0.71944 2.76414 -0.79389 -2.88625 1.33010 1.15282 -0.94031 -3.07237 -1.91235 2.27770 0.14564 0.04932 -3.08810 3.12690 -0.01051 3.09198 -0.06233 0.01378 -3.14053 -0.01047 -3.13883 0.00328 -3.13154 -3.14159 -0.00499 0.00431 -3.13881 3.13939 -0.00070 -0.00168 3.14143 -3.14013 -0.00009 -0.00253 3.13750 0.66907 2.67780 -1.35126 2.79387 -1.48059 0.77354 -1.32248 0.68625 2.94038 -2.58951 -0.52864 1.52609 1.50246 -2.71985 -0.66512 -0.59821 1.46266 -2.76579 -3.07076 1.06985 -1.06226 -1.02011 3.12050 0.98839 1.06185 -1.08073 3.07034 0.89965 -1.23570 2.90828 -1.07795 3.06989 0.93067 2.95262 0.81726 -1.32195 2.30922 -1.84595 0.26067 0.18814 2.31615 -1.86041 -1.85783 0.27018 2.37681 0.95420 2.99312 -1.19110 3.10439 -1.13987 0.95910 -1.02902 1.00991 3.10887 0.00476 3.14072 -3.13281 0.00316 3.13455 -0.00549 0.00001 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.008254 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.901914e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 22 12 14 13 32 15 34 16 35 17 36 14 18 19 19 20 18 22 21 22 21 38 39 12 13 16 23 15 24 14 25 26 17 27 28 29 30 31 20 33 21 37 1.5089 1.474 1.4586 0.9956 1.4794 0.9966 1.4866 0.9904 1.4627 0.9948 1.4662 1.4034 1.4073 1.3427 1.409 1.368 1.3688 1.3765 1.3662 1.367 1.0179 1.018 1.54 1.55 1.5329 1.1093 1.5336 1.1083 1.552 1.1072 1.1031 1.5414 1.1053 1.108 1.1033 1.1037 1.1111 1.4204 1.0883 1.4262 1.0942 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 13 15 16 17 14 14 18 19 18 21 21 21 38 12 12 12 13 13 16 1 1 1 11 11 15 2 2 2 11 11 14 1 1 1 6 6 13 3 3 3 12 12 17 4 4 4 11 11 28 5 5 5 15 15 30 6 6 8 6 6 7 7 7 18 9 9 10 8 8 9 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 32 34 35 36 18 19 19 20 22 22 38 39 39 13 16 23 16 23 23 11 15 24 15 24 24 11 14 25 14 25 25 6 13 26 13 26 26 12 17 27 17 27 27 11 28 29 28 29 29 15 30 31 30 31 31 8 20 20 7 33 33 18 21 21 10 20 20 9 37 37 108.1718 105.5246 105.6867 108.8313 106.2627 127.175 126.465 106.2498 103.8826 111.7224 118.421 119.9047 119.0218 121.0731 103.0044 116.6593 107.9721 110.9224 108.0064 109.804 102.7876 105.9241 108.2827 116.0387 111.4123 111.5874 113.6409 108.4986 110.6939 104.4776 109.3016 110.0265 110.3448 106.782 108.3074 113.6749 107.5186 110.1139 110.3481 108.8253 104.6552 113.3574 110.1967 109.0829 109.2272 110.3849 104.8079 112.2425 110.9829 108.9401 109.8195 105.9715 111.6097 110.9324 109.5624 108.9037 128.7915 105.0871 126.1211 113.4247 121.5561 125.0145 111.3504 131.9832 116.6655 118.9143 118.8239 122.2618 128.2457 116.1314 115.6228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 14 14 14 12 12 12 32 32 32 34 34 34 35 35 35 36 36 36 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 22 22 21 21 38 38 39 39 13 13 13 16 16 16 23 23 23 12 12 12 16 16 16 23 23 23 12 12 12 13 13 13 23 23 23 1 1 1 11 11 11 24 24 24 2 2 2 11 11 11 25 25 25 3 3 3 12 12 12 27 27 27 6 6 8 8 7 7 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 12 12 12 14 14 14 13 13 13 15 15 15 16 16 16 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 11 15 24 6 13 26 11 14 25 12 17 27 11 28 29 15 30 31 1 13 26 1 13 26 8 20 8 20 7 33 7 33 6 33 18 21 6 20 9 37 10 20 8 37 9 20 9 20 1 15 24 1 15 24 1 15 24 2 14 25 2 14 25 2 14 25 4 28 29 4 28 29 4 28 29 3 17 27 3 17 27 3 17 27 1 6 26 1 6 26 1 6 26 5 30 31 5 30 31 5 30 31 7 21 7 21 9 10 9 -32.7811 -154.9802 85.2045 -110.337 13.6592 132.2215 -62.1366 -177.8727 61.3034 -44.0515 80.9213 -162.5796 -82.4381 41.4293 158.584 -45.4792 -165.3575 76.2286 66.0595 -53.8623 -176.0131 -109.5915 130.4868 8.3359 2.8149 -176.9551 179.1729 -0.5971 177.1834 -3.5631 0.7918 -179.9547 -0.6088 -179.8321 0.2002 -179.4202 -180.0021 -0.2771 0.2499 -179.8619 179.8826 -0.0357 -0.106 180.0052 -179.9212 -0.0059 -0.143 179.7723 38.3759 153.4642 -77.3799 160.115 -84.7968 44.3591 -75.7316 39.3567 168.5126 -148.428 -30.3461 87.3757 86.0303 -155.8879 -38.166 -34.3453 83.7365 -158.5417 -175.9467 61.2886 -60.8807 -58.4621 178.7733 56.604 60.8403 -61.9244 175.9063 51.561 -70.7859 166.645 -61.7404 175.9127 53.3436 169.1886 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.15889999999985 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2.175447 4.192667 4.959112 5.424954 6.294962 7.359576 6.129396 0.000000 2.134119 4.237668 3.438775 4.173638 4.137443 3.369477 5.344210 2.555358 4.848192 6.588420 2.201361 1.108284 2.814960 2.861404 2.197958 2.801705 2.754025 3.229417 4.714074 4.577442 5.249891 3.630314 3.088923 0.000000 3.075106 2.120075 4.999452 2.995514 6.717832 2.557994 4.513534 2.575501 4.761566 6.133423 2.182374 2.884195 1.107178 2.193500 4.379089 2.618684 5.386889 2.718710 3.795863 3.970253 4.857510 3.762846 3.059274 2.855812 0.000000 2.100260 2.439303 4.092171 4.919771 6.232886 2.083329 3.952893 4.191699 6.149376 6.713037 3.096391 3.227922 2.191608 1.103146 4.260379 4.509163 5.092812 3.421467 2.640617 4.287385 5.655765 5.493493 3.148338 3.862344 3.008304 0.000000 3.396483 5.271630 2.058588 4.463868 2.692831 5.535710 7.671201 5.196277 7.460985 9.188255 2.826903 2.178130 4.263114 4.489914 1.105325 3.175649 2.170622 5.768212 6.799529 7.110732 7.869081 6.218850 2.886666 2.647139 4.748897 5.098202 0.000000 4.302812 4.249848 3.991039 2.141246 5.329303 5.615213 7.816150 4.944892 7.257406 9.166226 2.205280 2.928595 3.520756 4.611128 3.260203 1.107981 4.552278 5.711414 6.990354 7.124966 7.801438 5.920376 2.560034 3.130658 3.680244 5.300321 2.653521 0.000000 4.063097 3.704318 4.874930 2.065299 6.137670 4.603601 6.605739 3.543234 5.726636 7.664592 2.185931 2.904196 2.770059 3.980907 3.924856 1.103284 5.015902 4.421255 5.976402 5.772301 6.319246 4.419353 3.098829 2.659690 2.397378 4.857356 3.714085 1.799555 0.000000 3.585728 6.567243 3.420835 6.283721 2.060561 5.399372 7.045354 4.663507 6.383525 8.033505 4.294070 2.880844 5.245989 4.912852 2.193069 4.819734 1.103696 5.263335 6.501482 6.347463 6.843126 5.344195 4.736827 2.631865 5.470915 5.683714 2.507511 4.572900 4.852489 0.000000 2.685037 6.113195 2.771532 6.617388 2.137949 4.656192 6.210090 4.777816 6.526498 7.727768 4.259952 2.783285 4.926983 4.132831 2.181088 5.289947 1.111062 4.894260 5.523271 5.851094 6.617744 5.670080 4.491876 2.978821 5.393259 4.654430 3.089973 5.279602 5.497840 1.801993 0.000000 4.244750 0.995588 5.289911 2.266895 7.662555 4.192557 6.116135 4.919721 7.043182 8.178844 2.677640 4.079570 1.973845 3.290203 5.220009 2.958475 6.581504 4.854795 5.124659 5.963025 6.999009 6.097857 2.756693 4.558153 2.348963 3.411842 5.414700 3.917471 3.401637 6.927815 6.694064 0.000000 3.798705 4.318524 6.221948 6.975317 7.835075 2.183570 2.159626 4.586255 5.601276 5.259413 5.294945 5.125368 4.096091 2.860089 6.222207 6.568827 6.618720 3.284654 1.088282 3.227674 4.613858 5.516097 5.575710 5.374930 4.384202 2.486839 7.173431 7.451396 6.607714 7.054996 5.876603 5.264079 0.000000 2.195621 4.521773 0.996577 5.364884 3.341160 4.499804 6.494305 5.475569 7.693692 8.773618 3.125661 2.492624 3.852734 3.291978 1.994752 4.447413 2.766371 5.341343 5.369408 6.466394 7.593104 6.731787 2.696492 3.493991 4.766911 3.328212 2.852509 4.531716 5.123290 3.765651 2.679192 5.102542 5.354761 0.000000 5.158058 3.356290 5.014461 0.990447 7.107881 6.015415 8.181141 5.973089 8.271480 9.899248 2.820944 4.252496 3.497905 4.900264 4.842250 2.035034 6.333136 6.415779 7.218572 7.742926 8.593367 7.055802 2.688903 4.722228 3.798691 5.246970 4.480573 2.302872 2.870361 6.581919 6.863073 2.630769 7.469461 5.327181 0.000000 4.281150 7.058769 2.291217 7.021198 0.994824 6.636562 8.451746 6.821804 8.807838 10.152184 5.002998 3.944203 6.132782 5.694971 2.489550 5.813810 1.985956 7.058912 7.570825 8.158983 8.987598 7.794630 4.781485 4.483985 6.803457 6.002225 2.776164 5.399806 6.350973 2.860188 2.476650 7.470935 7.737795 2.832262 6.933048 0.000000 5.259940 6.339454 7.226787 6.192469 7.325264 4.558782 5.196449 2.095265 2.087293 4.448685 5.331190 4.837055 5.078542 5.212593 5.937011 5.240766 5.978819 3.260757 5.487677 3.808593 3.324207 1.094185 6.428026 3.801248 4.231183 6.275678 6.200636 5.768443 4.291877 5.316463 5.979408 6.508409 6.542698 7.162668 7.092694 7.938108 0.000000 6.852932 7.766445 9.562534 9.464640 10.098698 4.785654 2.810471 4.847156 3.287669 1.017937 8.132491 7.630670 7.033532 6.250265 8.850076 8.842090 8.732624 4.053695 4.146227 2.655630 2.071832 4.423422 8.943262 7.098734 6.502952 6.691305 9.649628 9.702829 8.248466 8.545437 8.037745 8.396005 4.914474 8.939380 10.301223 10.464703 5.348377 0.000000 7.443087 8.446579 10.052904 9.633707 10.281475 5.588529 4.115152 4.794422 2.545966 1.018002 8.472325 7.918927 7.544915 6.988120 9.114324 8.930253 8.914230 4.485601 5.343103 3.357102 2.062854 3.904396 9.414215 7.174199 6.833261 7.644450 9.780338 9.711035 8.165805 8.510979 8.362720 8.939444 6.272792 9.574509 10.537780 10.788549 4.559237 1.772630 0.000000 0.3888488 0.1755121 0.1546074 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= 246 246 246 247 247 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12082 LenP2D= 38481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.34D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.62534402861 -1115.62132100568 0.004023022926 -1115.89653244928 -0.275211443601 -1115.89561925170 0.000913197576 -1115.94777798575 -0.052158734042 -1115.95142734013 -0.003649354378 -1115.95173036524 -0.000303025112 -1115.95177849224 -0.000048127005 -1115.95178406630 -0.000005574057 -1115.95140828455 0.000375781747 -1115.95141056789 -0.000002283336 -1115.95140958984 0.000000978051 -1115.95141089214 -0.000001302300 -1115.95141090247 -0.000000010331 -1115.95141090366 -0.000000001193 -1115.95141090422 -0.000000000556 -1115.95141090419 0.000000000025 -1115.95141090419 0.000000000004 -1115.95141090 18 1.111456273031e+03 -6.475190817319e+03 2.315698041226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -3.68779855e-01 -7.68708578e-01 3.18359341e-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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009348591 0.009181315 0.016703473 0.008357129 -0.021881893 0.015654859 0.022123713 -0.012521897 0.014528255 0.001273896 -0.027559317 -0.009779637 0.019804295 0.019190306 0.000362812 -0.017407328 -0.003712624 0.013792848 -0.010382390 0.002625477 0.002264234 0.007325779 -0.002915468 0.006976966 -0.003051792 0.000014200 0.002843390 0.004002592 -0.001271544 0.002853047 -0.003698864 0.007723285 -0.007813432 0.005615119 0.007304032 -0.010367450 -0.001592774 -0.000125970 0.002140751 -0.012503997 0.001219708 0.000179855 -0.014926747 0.008325877 -0.014398915 -0.010248948 0.007946469 -0.002565566 -0.006640439 0.001998296 -0.007967599 -0.013218494 0.002163157 -0.006602281 0.014946798 -0.000672272 -0.022842095 0.014467152 -0.003848937 0.003445881 0.004022999 0.000332682 -0.006399737 -0.003319751 0.001208426 -0.000287608 -0.009209404 0.004300473 -0.001226365 0.006344256 -0.002238180 -0.002767660 0.000740690 0.008386659 0.001261898 -0.006898540 -0.003795953 -0.012183981 -0.009377071 0.003702178 0.003822768 0.000499349 0.006623371 -0.000252410 0.004967606 0.007157609 0.006855610 -0.002363644 -0.005375225 0.000429117 -0.005551953 -0.005945545 -0.000404472 0.001847684 -0.002433506 -0.003259578 0.000547065 -0.000971132 0.004120753 -0.003859265 -0.000225097 0.002216419 0.009862018 -0.000654364 0.001413387 0.002430385 -0.003069466 0.001523435 -0.001769091 -0.000801797 0.006367126 -0.000940047 -0.001503108 0.008559262 -0.001566576 0.002119777 -0.009197361 0.027559317 0.008404628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.96970707061 -1115.96972799489 -0.000020924276 -1115.96972755625 0.000000438635 -1115.96972825807 -0.000000701813 -1115.96972826519 -0.000000007128 -1115.96972826893 -0.000000003737 -1115.96972826948 -0.000000000549 -1115.96972826954 -0.000000000062 -1115.96972826957 -0.000000000026 -1115.96972827 9 1.111082354997e+03 -6.436170593466e+03 2.296210606105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796841 -18.790439 -18.774118 -18.769784 -18.749999 -14.078527 -14.033488 -14.016040 -14.014909 -14.005903 -10.016699 -10.004745 -9.987002 -9.982078 -9.972342 -9.971920 -9.971612 -9.970061 -9.966072 -9.947482 -9.943185 -9.927041 -0.986840 -0.961058 -0.954179 -0.943940 -0.937219 -0.914132 -0.912521 -0.871478 -0.835822 -0.802761 -0.751077 -0.719542 -0.710489 -0.674542 -0.635248 -0.621501 -0.606996 -0.592246 -0.563903 -0.555296 -0.546610 -0.526739 -0.504083 -0.495812 -0.477507 -0.475847 -0.468789 -0.463194 -0.452463 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0.00066 0.00055 0.00068 0.00102 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13242 0.85930 0.94412 0.93526 1.18394 1.10543 1.10778 0.37313 0.31706 0.32934 1.13234 0.85945 0.94427 0.91750 1.29643 0.99498 1.15090 0.48773 0.27487 0.38744 1.13237 0.85947 0.94575 0.91680 1.13360 1.28603 1.01347 0.39584 0.50791 0.26517 1.13236 0.85950 0.94559 0.91316 1.09563 1.01536 1.32067 0.31731 0.31797 0.52842 1.13236 0.85948 0.94773 0.90368 1.05886 1.16882 1.20809 0.31459 0.43922 0.40202 1.15922 0.83093 0.83284 0.69730 0.98466 1.10470 0.99846 0.07552 0.37252 0.10523 1.15983 0.83025 0.88826 0.78037 1.07029 0.88174 0.94828 0.17503 0.24156 0.10880 1.15973 0.83031 0.88139 0.75453 1.11781 0.90243 0.91555 0.27056 0.24615 0.00037 1.15972 0.83040 0.88424 0.72828 1.00328 0.93288 1.00314 0.05576 0.30793 0.15536 1.15906 0.83134 0.82129 0.73932 0.96661 1.15578 1.03343 0.19212 0.46357 0.24524 1.17428 0.81398 0.72579 0.55622 0.89567 0.85910 0.89169 0.08352 0.09307 0.05075 1.17446 0.81389 0.74084 0.62237 0.86275 0.91099 0.77111 0.07443 0.04480 0.11600 1.17441 0.81399 0.73800 0.59823 0.90716 0.74842 0.90052 0.06843 0.03958 0.16145 1.17446 0.81397 0.75084 0.58447 0.75473 0.79146 0.98292 0.04372 0.05355 0.14144 1.17444 0.81398 0.74289 0.56545 0.87758 0.88328 0.79043 0.16674 0.03542 0.10529 1.17442 0.81416 0.74141 0.65299 0.96697 0.69995 0.91354 0.28139 0.05844 0.12238 1.17439 0.81419 0.74167 0.60710 0.80541 0.83534 0.95047 0.07360 0.08972 0.23778 1.17427 0.81405 0.76723 0.26226 0.90207 0.83574 0.85702 0.06761 0.15562 -0.02288 1.17441 0.81418 0.78187 0.42260 0.82603 0.83874 0.90155 0.11012 0.20036 0.13277 1.17420 0.81398 0.75188 0.38645 0.91098 0.87432 0.85928 0.07624 0.19830 0.06208 1.17441 0.81407 0.77875 0.24481 0.86690 0.79647 0.88514 0.00388 0.17374 0.08886 1.17446 0.81423 0.78217 0.47013 0.84872 0.78128 0.92524 0.20600 0.20399 0.16100 0.50818 0.20582 0.50798 0.22196 0.51380 0.20943 0.51256 0.24831 0.51449 0.24693 0.51515 0.26667 0.51363 0.24362 0.51466 0.27448 0.51188 0.27764 0.47478 0.16889 0.51132 0.21710 0.47573 0.16635 0.48685 0.16078 0.47984 0.16729 0.51578 0.24049 0.48617 0.16676 0.48627 0.17820 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 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287788 -0.445911 -0.456406 -0.445978 -0.434860 -0.161383 -0.084410 -0.078816 -0.060991 -0.607746 -0.144076 -0.131630 -0.150199 -0.091569 -0.155501 -0.425642 -0.329660 0.187001 -0.202637 -0.107717 0.172960 -0.367221 0.285997 0.270058 0.276769 0.239136 0.238583 0.218179 0.242745 0.210859 0.210483 0.356323 0.271574 0.357917 0.352374 0.352866 0.243730 0.347062 0.335529 0.00000 -2.78677014e-01 -8.97325434e-01 -9.86573009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7083 -2.2808 -0.2508 2.4014 -115.6402 -146.3857 -127.8390 -17.6091 -6.2968 -2.2117 14.3148 -16.4307 2.1160 -17.6091 -6.2968 -2.2117 -170.7621 -52.4954 23.3895 -42.7035 -49.1505 -34.5800 17.2149 12.2895 -11.4090 -0.8443 -4983.5546 -2408.2875 -1280.9590 -595.4300 -199.7285 -407.7984 -101.9766 -73.8205 -151.8043 -1502.3280 -1287.6507 -599.2285 27.8139 -70.4421 37.3694 0 -1115.9697283 4.108E-9 3.947E-5 10.6426767,-12.2158466,1.5731698,-13.0919407,-4.6814806,-1.6443638 C01 [X(C12H17N5O5)] -0.278677 -0.8973254 -0.0986573 @ -0.000037385 -0.000012775 0.000053298 0.000021831 0.000041792 -0.000020872 0.000012932 0.000027559 0.000007463 0.000026612 -0.000007256 0.000048413 -0.000036700 -0.000002309 0.000008608 0.000005479 0.000052457 -0.000159277 0.000131307 0.000038810 -0.000020321 -0.000050343 0.000006582 0.000022977 0.000006546 0.000008721 -0.000017548 0.000079984 -0.000011385 -0.000021719 0.000049495 0.000057127 0.000009550 -0.000003662 -0.000008546 -0.000075980 -0.000066982 -0.000086587 0.000069087 0.000046897 0.000008120 0.000016033 0.000010707 -0.000007698 0.000016713 -0.000029940 -0.000034352 -0.000031860 0.000045745 0.000074328 -0.000001969 0.000096462 -0.000036670 0.000061058 -0.000179198 -0.000033727 0.000056291 -0.000075139 -0.000011592 0.000015261 -0.000021238 -0.000023721 0.000028412 0.000016425 -0.000003346 0.000014290 -0.000007522 -0.000014290 -0.000022361 0.000010888 0.000000053 0.000006461 0.000007555 0.000017745 -0.000011288 -0.000010089 0.000014040 -0.000002593 -0.000024422 -0.000018093 -0.000025831 0.000004615 0.000016871 0.000002576 0.000017474 0.000012009 -0.000008954 -0.000007371 -0.000024003 -0.000020136 -0.000000884 -0.000011577 -0.000006143 -0.000001403 -0.000015216 0.000006167 0.000029595 0.000001755 0.000000620 0.000004044 -0.000002318 0.000004200 -0.000020949 -0.000000432 -0.000033647 0.000012706 -0.000007237 0.000006536 -0.000006761 -0.000009415 -0.000000421 -0.000024716 0.000003442 0.000010398 -0.000032592 0.000001137 0.000016506 294.15889999999985 AuxInfo=1/0/N:16,17,22,19,11,15,20,13,12,21,18,14,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s2s11;s1s6s13;s3s12;s4s11;s5s15;s6s8;s6s7;s7s18;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s2;s19;s3;s4;s5;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278404 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:16,17,22,19,11,15,20,13,12,21,18,14,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s2s11;s1s6s13;s3s12;s4s11;s5s15;s6s8;s6s7;s7s18;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s2;s19;s3;s4;s5;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17496.inp" -scrdir="/scratch/" chk=000278404-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 000278404 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000066 0.083785 0.027644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.9078851543 254 596 254 82 82 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 39 39 39 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 0 294.15889999999985 AuxInfo=1/0/N:16,17,22,19,11,15,20,13,12,21,18,14,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s2s11;s1s6s13;s3s12;s4s11;s5s15;s6s8;s6s7;s7s18;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s2;s19;s3;s4;s5;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534336 0.000000 2.754757 4.874272 0.000000 4.795077 2.995322 5.132441 0.000000 4.313584 7.269912 2.820462 7.084248 0.000000 2.413493 3.391194 5.134701 5.378531 6.554693 0.000000 4.494833 5.330560 7.220868 7.477144 8.293079 2.299078 0.000000 3.392457 4.538801 5.727664 5.132299 6.416256 2.499286 3.653809 0.000000 5.570227 6.659731 8.012727 7.363555 8.272082 4.107940 3.777959 2.460801 0.000000 6.640453 7.623678 9.308469 9.026301 9.715160 4.687124 3.100373 4.238243 2.362857 0.000000 2.382669 2.518556 3.072726 2.461824 5.065298 3.630863 5.915633 3.791668 6.248207 7.766195 0.000000 1.508948 3.689253 2.473560 3.883413 3.840029 3.367320 5.540414 3.332397 5.709279 7.238174 1.539975 0.000000 2.429475 1.458603 4.151730 2.928477 6.189310 2.526997 4.721223 3.251963 5.551013 6.767444 1.549977 2.418303 0.000000 1.473990 2.443911 3.900645 4.425605 5.765811 1.466155 3.704068 3.148475 5.257818 6.119046 2.452327 2.415960 1.551996 0.000000 2.428743 4.879782 1.479398 4.731876 2.458462 4.702202 6.782445 4.678855 6.926503 8.463163 2.607117 1.533629 3.803546 3.686290 0.000000 3.794231 3.281061 4.140011 1.486564 5.758041 4.738230 6.914993 4.203363 6.544478 8.345209 1.532915 2.615288 2.539527 3.796485 3.442232 0.000000 3.050172 6.146871 2.456847 6.145661 1.462660 5.175466 6.934346 4.961475 6.864549 8.330430 3.972343 2.569488 4.946384 4.487166 1.541376 4.763116 0.000000 3.145778 4.252017 5.819272 5.636944 6.781656 1.403376 2.336720 1.368013 2.728054 3.699344 4.092559 3.672687 3.166083 2.570147 5.047120 4.866617 5.330114 0.000000 3.487754 4.249577 6.143101 6.613607 7.537396 1.407331 1.342679 3.590035 4.517576 4.346488 4.938270 4.669455 3.735029 2.565703 5.886129 6.095048 6.219335 2.248414 0.000000 4.308956 5.315208 7.039458 6.947499 7.861760 2.241583 1.409046 2.485945 2.412856 2.446296 5.480337 5.028681 4.430959 3.676375 6.330307 6.262319 6.437729 1.420402 2.167038 0.000000 5.430177 6.469322 8.072201 7.725110 8.557350 3.577539 2.589998 2.871912 1.376492 1.367025 6.437833 5.920614 5.508884 4.942996 7.180630 6.993210 7.139203 2.422808 3.577302 1.426236 0.000000 4.678472 5.792553 6.940946 6.160486 7.263543 3.630259 4.102996 1.368798 1.366240 3.602093 5.066594 4.555954 4.566346 4.483450 5.779714 5.255743 5.847154 2.265205 4.445867 2.714787 2.356159 0.000000 2.724898 2.590376 2.613384 2.717297 5.056366 4.253490 6.542989 4.822175 7.271701 8.657395 1.109283 2.157828 2.167009 2.868377 2.700770 2.175446 4.192666 4.959112 5.424953 6.294962 7.359576 6.129395 0.000000 2.134119 4.237669 3.438774 4.173638 4.137443 3.369477 5.344210 2.555358 4.848192 6.588421 2.201361 1.108284 2.814960 2.861404 2.197957 2.801705 2.754025 3.229418 4.714075 4.577442 5.249892 3.630314 3.088922 0.000000 3.075105 2.120076 4.999452 2.995514 6.717831 2.557994 4.513533 2.575501 4.761565 6.133422 2.182374 2.884195 1.107178 2.193499 4.379089 2.618685 5.386889 2.718709 3.795862 3.970253 4.857510 3.762845 3.059273 2.855812 0.000000 2.100260 2.439303 4.092172 4.919771 6.232886 2.083328 3.952893 4.191699 6.149376 6.713037 3.096392 3.227922 2.191608 1.103146 4.260379 4.509163 5.092812 3.421467 2.640616 4.287384 5.655765 5.493493 3.148338 3.862345 3.008304 0.000000 3.396483 5.271630 2.058588 4.463868 2.692831 5.535709 7.671200 5.196276 7.460985 9.188255 2.826902 2.178131 4.263114 4.489914 1.105325 3.175650 2.170622 5.768212 6.799529 7.110731 7.869081 6.218850 2.886666 2.647138 4.748897 5.098202 0.000000 4.302812 4.249848 3.991039 2.141246 5.329303 5.615213 7.816150 4.944892 7.257407 9.166226 2.205280 2.928596 3.520756 4.611129 3.260203 1.107981 4.552279 5.711414 6.990354 7.124966 7.801438 5.920376 2.560034 3.130658 3.680244 5.300321 2.653522 0.000000 4.063097 3.704318 4.874929 2.065300 6.137669 4.603601 6.605739 3.543234 5.726636 7.664592 2.185931 2.904196 2.770059 3.980907 3.924856 1.103284 5.015902 4.421255 5.976402 5.772301 6.319247 4.419353 3.098829 2.659690 2.397379 4.857356 3.714084 1.799556 0.000000 3.585728 6.567244 3.420835 6.283722 2.060561 5.399372 7.045354 4.663507 6.383525 8.033505 4.294070 2.880845 5.245989 4.912853 2.193070 4.819735 1.103697 5.263336 6.501483 6.347463 6.843126 5.344195 4.736827 2.631865 5.470915 5.683714 2.507511 4.572900 4.852489 0.000000 2.685037 6.113194 2.771533 6.617388 2.137950 4.656190 6.210089 4.777815 6.526498 7.727767 4.259951 2.783285 4.926982 4.132831 2.181088 5.289947 1.111062 4.894259 5.523270 5.851093 6.617744 5.670080 4.491875 2.978820 5.393258 4.654429 3.089973 5.279602 5.497840 1.801993 0.000000 4.244750 0.995588 5.289911 2.266895 7.662556 4.192557 6.116135 4.919722 7.043183 8.178844 2.677641 4.079570 1.973846 3.290203 5.220009 2.958476 6.581504 4.854795 5.124659 5.963026 6.999010 6.097858 2.756693 4.558154 2.348964 3.411842 5.414700 3.917472 3.401638 6.927816 6.694064 0.000000 3.798705 4.318524 6.221948 6.975317 7.835074 2.183570 2.159626 4.586255 5.601276 5.259413 5.294945 5.125368 4.096091 2.860089 6.222206 6.568827 6.618720 3.284654 1.088281 3.227674 4.613858 5.516097 5.575709 5.374930 4.384202 2.486838 7.173430 7.451396 6.607714 7.054996 5.876602 5.264079 0.000000 2.195621 4.521774 0.996578 5.364885 3.341160 4.499804 6.494306 5.475569 7.693693 8.773619 3.125661 2.492625 3.852734 3.291979 1.994752 4.447413 2.766370 5.341343 5.369408 6.466395 7.593105 6.731787 2.696492 3.493991 4.766911 3.328213 2.852510 4.531716 5.123290 3.765651 2.679192 5.102542 5.354761 0.000000 5.158058 3.356290 5.014461 0.990447 7.107881 6.015415 8.181141 5.973089 8.271481 9.899248 2.820944 4.252496 3.497905 4.900265 4.842250 2.035034 6.333136 6.415779 7.218572 7.742926 8.593367 7.055802 2.688903 4.722228 3.798691 5.246970 4.480573 2.302872 2.870362 6.581920 6.863072 2.630770 7.469461 5.327181 0.000000 4.281151 7.058770 2.291218 7.021199 0.994824 6.636562 8.451746 6.821804 8.807838 10.152184 5.002998 3.944203 6.132782 5.694971 2.489550 5.813810 1.985956 7.058912 7.570825 8.158982 8.987598 7.794630 4.781485 4.483984 6.803457 6.002225 2.776165 5.399806 6.350973 2.860188 2.476650 7.470936 7.737795 2.832262 6.933048 0.000000 5.259940 6.339454 7.226787 6.192469 7.325264 4.558781 5.196449 2.095265 2.087293 4.448685 5.331190 4.837054 5.078542 5.212593 5.937010 5.240766 5.978819 3.260757 5.487677 3.808593 3.324207 1.094185 6.428025 3.801248 4.231182 6.275678 6.200636 5.768443 4.291877 5.316463 5.979407 6.508410 6.542698 7.162668 7.092694 7.938107 0.000000 6.852932 7.766445 9.562534 9.464640 10.098699 4.785654 2.810470 4.847156 3.287669 1.017937 8.132491 7.630669 7.033532 6.250265 8.850076 8.842090 8.732624 4.053695 4.146227 2.655630 2.071831 4.423422 8.943262 7.098735 6.502951 6.691305 9.649628 9.702830 8.248466 8.545437 8.037744 8.396005 4.914474 8.939380 10.301223 10.464703 5.348378 0.000000 7.443087 8.446578 10.052904 9.633706 10.281475 5.588528 4.115151 4.794422 2.545966 1.018001 8.472325 7.918926 7.544914 6.988119 9.114324 8.930253 8.914230 4.485601 5.343104 3.357102 2.062854 3.904396 9.414214 7.174200 6.833260 7.644449 9.780337 9.711035 8.165804 8.510979 8.362719 8.939444 6.272792 9.574509 10.537780 10.788549 4.559237 1.772630 0.000000 C12H17N5O5 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 0 294.15889999999985 AuxInfo=1/0/N:16,17,22,19,11,15,20,13,12,21,18,14,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1s11;s2s11;s1s6s13;s3s12;s4s11;s5s15;s6s8;s6s7;s7s18;s9s10s20;s8s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s2;s19;s3;s4;s5;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3888488 0.1755121 0.1546074 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= 13861 NPrTT= 71389 LenC2= 12082 LenP2D= 38481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.34D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.66568028727 -1115.65892121159 0.006759075681 -1115.91710009739 -0.258178885806 -1115.92075993523 -0.003659837840 -1115.96523733693 -0.044477401692 -1115.96929173148 -0.004054394549 -1115.96956222568 -0.000270494206 -1115.96960383396 -0.000041608275 -1115.96960902441 -0.000005190454 -1115.96965577136 -0.000046746953 -1115.96965596944 -0.000000198078 -1115.96965609542 -0.000000125980 -1115.96965628199 -0.000000186571 -1115.96965629125 -0.000000009263 -1115.96965629198 -0.000000000730 -1115.96965629206 -0.000000000072 -1115.96965629208 -0.000000000026 -1115.96965629 17 1.111082721831e+03 -6.436171191396e+03 2.296210928119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712430. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.92D+02 1.25D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.10D+02 2.59D+00. 117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.96D-01 6.54D-02. 117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.95D-04 1.77D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 8.29D-08 2.18D-05. 9 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 7.87D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.47D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-15 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.220 16.558 137.243 -1.841 -12.723 174.168 397.970 42.904 212.601 -5.333 -34.250 354.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3953.400S 2018-03-25T13:44:12.000+02:00 -18.79682 -18.79044 -18.77410 -18.76978 -18.75000 -14.07853 -14.03349 -14.01603 -14.01490 -14.00591 -10.01670 -10.00475 -9.98699 -9.98208 -9.97233 -9.97191 -9.97162 -9.97006 -9.96607 -9.94748 -9.94319 -9.92703 -0.98683 -0.96105 -0.95418 -0.94393 -0.93722 -0.91413 -0.91252 -0.87148 -0.83582 -0.80276 -0.75107 -0.71954 -0.71049 -0.67454 -0.63525 -0.62150 -0.60700 -0.59224 -0.56390 -0.55529 -0.54661 -0.52674 -0.50408 -0.49581 -0.47751 -0.47585 -0.46879 -0.46319 -0.45246 -0.44248 -0.43160 -0.42496 -0.42074 -0.41276 -0.40618 -0.40151 -0.38921 -0.38537 -0.37995 -0.36636 -0.36262 -0.35151 -0.34130 -0.33008 -0.32381 -0.31269 -0.29619 -0.29078 -0.27547 -0.27143 -0.26687 -0.25443 -0.25339 -0.24511 -0.24324 -0.23943 -0.23019 -0.21321 -0.20991 -0.20806 -0.07215 -0.05040 -0.02348 0.00476 0.01012 0.04517 0.04866 0.05466 0.06187 0.07498 0.08485 0.08783 0.09132 0.09576 0.10016 0.10361 0.10406 0.11293 0.11912 0.12561 0.12978 0.13174 0.13919 0.14051 0.14897 0.15553 0.16368 0.16922 0.17644 0.17910 0.18316 0.19553 0.20020 0.20967 0.21857 0.22374 0.23403 0.23510 0.23875 0.24501 0.25507 0.26043 0.26605 0.27593 0.28038 0.28415 0.29137 0.29757 0.31134 0.31505 0.32017 0.32301 0.33275 0.33959 0.34279 0.34848 0.36089 0.36755 0.37071 0.37950 0.38988 0.39565 0.40070 0.40779 0.41246 0.42000 0.43159 0.43249 0.44029 0.44505 0.46085 0.47300 0.47703 0.48353 0.50271 0.51592 0.52593 0.53178 0.53792 0.55714 0.58081 0.58349 0.59831 0.60254 0.60725 0.62452 0.63238 0.63997 0.66150 0.66954 0.68363 0.70125 0.70301 0.70437 0.71776 0.74282 0.75795 0.78463 0.79102 0.80059 0.81136 0.81363 0.82051 0.82971 0.83420 0.84305 0.85906 0.88580 0.89936 0.91055 0.91183 0.93417 0.93777 0.94503 0.96731 0.96896 0.97863 0.99947 1.01196 1.02088 1.02587 1.03525 1.04356 1.06471 1.08776 1.09831 1.10147 1.12801 1.13851 1.14917 1.15376 1.17163 1.18751 1.19860 1.22978 1.24113 1.28587 1.30464 1.31866 1.38084 1.44330 1.46332 1.46939 1.52476 1.56699 1.63965 1.65785 1.68942 1.74611 1.81781 22.34033 22.40328 22.44563 22.49079 22.50880 22.52283 22.57127 22.58116 22.60719 22.64627 22.68143 22.70667 31.44041 31.47821 31.51792 31.53542 31.56045 41.44901 41.47924 41.50737 41.52516 41.55010 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 O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287905 -0.446009 -0.456437 -0.446008 -0.434865 -0.161432 -0.084365 -0.079000 -0.060959 -0.607737 -0.143897 -0.131252 -0.149798 -0.091816 -0.155713 -0.425695 -0.329601 0.187316 -0.202799 -0.107635 0.172963 -0.367277 0.285910 0.269949 0.276621 0.239211 0.238610 0.218179 0.242737 0.210858 0.210471 0.356309 0.271649 0.357919 0.352374 0.352855 0.243671 0.347065 0.335532 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 O O O N N N N N C C C C C C C C C C C C -0.287905 -0.089701 -0.098518 -0.093634 -0.082010 -0.161432 -0.084365 -0.079000 -0.060959 0.074860 0.142013 0.138697 0.126822 0.147395 0.082898 0.035222 0.091728 0.187316 0.068850 -0.107635 0.172963 -0.123606 0.00000 -3.24967600e-01 8.77826190e-01 -1.28460179e-01 2.25220184e+02 1.65575076e+01 1.37242646e+02 -1.84135445e+00 -1.27233090e+01 1.74168035e+02 -9.2430 -5.2244 -1.8894 0.0003 0.0006 0.0010 22.9632 33.7461 40.3511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2472 33.7220 40.2852 60.3560 74.8200 77.1483 105.8793 120.8168 146.5152 155.5110 170.1365 199.9235 210.0490 234.9546 245.7795 267.8657 286.0895 300.0143 306.2374 318.1562 380.4100 392.1810 447.2281 464.2754 472.5840 510.8993 521.6865 527.0119 534.0772 552.1021 553.0710 565.6908 574.0714 596.8287 606.2274 636.5157 646.3689 670.6165 693.2607 718.5953 789.7653 795.7829 815.3566 827.8636 856.8246 858.6169 891.5892 929.5356 931.8904 949.7776 960.4687 965.9782 995.6465 1007.9503 1025.9841 1034.0584 1041.8720 1064.8956 1076.7494 1110.4617 1122.7663 1144.3336 1149.6863 1169.8759 1182.1752 1217.4070 1224.2349 1232.1344 1246.9064 1255.8315 1269.8319 1275.0596 1284.6216 1298.6076 1300.9060 1319.9476 1323.2149 1328.9755 1339.7903 1354.0883 1361.6004 1370.0725 1377.7340 1387.8376 1390.3857 1400.6534 1408.5777 1437.0985 1463.5695 1467.4034 1475.4980 1541.4952 1580.3137 1634.9486 2962.6040 2990.5132 2993.7917 3004.6634 3014.1435 3035.3175 3063.1214 3070.2526 3080.7931 3162.9270 3230.9962 3483.3204 3496.8123 3505.9307 3538.8038 3569.7829 3693.5626 5.7649 6.3886 6.2473 5.0636 5.3776 4.8046 4.3465 6.5032 4.8467 5.9517 3.8488 5.2399 4.6455 4.6494 4.5091 1.8379 2.1291 3.7442 4.2394 4.3099 5.3168 5.5299 3.1843 1.4388 2.4769 8.8708 2.4568 1.2476 4.7473 1.0651 1.1037 1.9804 1.9278 4.5536 3.6994 4.8002 4.5656 7.5731 6.4170 5.2180 6.3023 4.3756 4.3662 1.8281 4.0652 4.9454 1.8294 1.4360 6.3503 6.4108 2.5516 3.8504 2.9432 2.8542 4.0335 2.3806 2.6820 3.7854 2.3971 2.3170 2.5774 1.9827 1.1199 2.6153 1.8391 1.4450 1.9769 1.4613 1.6802 1.1986 1.9537 1.4073 1.2755 5.2506 1.2304 4.3206 1.2664 1.2859 1.7358 1.3825 1.2135 1.3932 1.4904 1.5991 2.4252 1.6007 1.6266 2.7419 3.9227 1.0907 1.0833 6.9149 1.8858 2.7380 1.0669 1.0716 1.0747 1.0851 1.0863 1.0849 1.0868 1.0973 1.1024 1.0920 1.0986 1.0644 1.0651 1.0649 1.0444 1.0665 1.1056 0.0017 0.0043 0.0060 0.0109 0.0177 0.0168 0.0287 0.0559 0.0613 0.0848 0.0656 0.1234 0.1208 0.1512 0.1605 0.0777 0.1027 0.1986 0.2342 0.2570 0.4533 0.5011 0.3752 0.1827 0.3259 1.3642 0.3939 0.2042 0.7978 0.1913 0.1989 0.3734 0.3743 0.9557 0.8010 1.1459 1.1239 2.0067 1.8171 1.5875 2.3160 1.6326 1.7102 0.7382 1.7584 2.1481 0.8568 0.7310 3.2492 3.4073 1.3869 2.1168 1.7190 1.7085 2.5016 1.4998 1.7153 2.5292 1.6374 1.6834 1.9143 1.5297 0.8721 2.1089 1.5143 1.2618 1.7457 1.3071 1.5392 1.1137 1.8561 1.3480 1.2401 5.2169 1.2268 4.4351 1.3065 1.3381 1.8358 1.4935 1.3255 1.5408 1.6668 1.8147 2.7623 1.8502 1.9015 3.3364 4.9506 1.3837 1.3895 9.6811 2.7748 4.3122 5.5172 5.6465 5.6751 5.7720 5.8145 5.8890 6.0080 6.0944 6.1647 6.4365 6.7570 7.6095 7.6730 7.7117 7.7058 8.0077 8.8869 1.5794 0.1575 1.6529 0.8857 5.3878 9.0236 11.6519 2.4579 4.3521 9.5217 8.0710 2.3364 12.8936 9.1343 8.1695 68.0182 86.2078 2.0503 16.5671 27.0896 1.2310 2.0095 2.7241 66.8302 3.2918 3.2749 3.5121 238.2754 5.7148 39.5611 237.8781 24.5461 107.6046 17.7467 30.7087 4.8182 72.4469 2.2530 3.9114 23.5268 80.8585 42.4500 49.8713 7.9978 10.8080 58.1046 8.5473 11.6994 75.0249 216.5573 5.2403 5.0708 44.9982 74.3927 30.9927 0.4147 13.6589 30.9025 11.1025 12.0788 21.7611 33.4539 64.6634 32.3355 57.9311 36.2430 66.6330 0.8382 23.7261 45.5973 18.9980 6.2523 3.1399 51.8903 2.3791 23.7879 26.3755 67.1165 111.0362 13.4400 53.6156 15.7178 12.5816 21.1418 16.3276 18.4274 24.2396 58.6918 21.7694 4.3133 7.4557 54.6977 30.6084 637.0972 46.2128 18.2590 22.0620 14.5286 17.7651 21.0776 12.1389 31.0361 21.7430 13.9912 0.0689 18.7577 55.2054 11.5142 139.3600 13.2389 51.3816 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 -0.08 0.10 -0.05 -0.09 0.05 0.07 0.03 -0.20 -0.09 0.19 0.05 0.01 -0.10 0.01 -0.04 -0.03 0.02 -0.12 0.00 0.02 0.14 0.01 0.03 0.17 0.06 0.03 0.02 0.07 -0.06 -0.04 0.04 -0.03 -0.04 -0.04 0.00 -0.01 -0.06 0.01 -0.02 -0.05 0.00 -0.01 -0.02 -0.20 -0.10 0.10 0.03 -0.02 -0.12 0.02 0.04 0.00 0.01 -0.13 -0.02 0.02 -0.01 0.02 0.03 0.06 0.05 0.02 0.20 0.04 0.01 0.00 0.13 -0.06 -0.09 -0.08 -0.04 0.06 -0.11 -0.01 -0.02 -0.06 -0.05 -0.03 0.03 -0.24 -0.11 0.17 -0.27 -0.15 0.01 -0.01 -0.09 -0.15 0.07 0.00 -0.16 0.02 -0.01 -0.08 0.01 -0.21 -0.04 0.09 0.10 0.00 -0.17 -0.07 0.29 0.08 0.07 -0.05 0.02 0.29 0.04 0.03 -0.06 0.06 0.03 0.07 0.09 0.00 -0.10 0.06 -0.10 -0.08 0.04 0.03 0.05 -0.07 -0.05 -0.02 -0.02 0.28 0.09 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