Gaussian 09 GINC-KIMIK2029 CBGUSER 000236627 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.19989999999984 0 1 AuxInfo=1/0/N:16,21,19,20,17,18,14,13,15,11,10,9,12,6,5,7,8,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:39SOOOOOO1O1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s3;s5s9;s6s10;s2s4s9;s2s11;s4;s14;s1;s15;s15;s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s5;s6;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7516.inp" -scrdir="/scratch/" chk=000236627.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 000236627 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 4 4 5 5 6 6 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 3 7 8 16 12 13 9 12 14 10 28 11 29 10 12 22 11 23 13 24 25 26 27 15 30 31 17 18 32 33 34 19 35 20 36 21 37 21 38 39 1.7072 1.4319 1.4434 1.7238 1.4114 1.4429 1.4251 1.4353 1.4568 1.4346 0.9889 1.4308 0.9936 1.5445 1.5476 1.1179 1.5451 1.1137 1.5342 1.1174 1.119 1.104 1.1113 1.503 1.1061 1.1081 1.403 1.4018 1.1014 1.1162 1.1004 1.3973 1.0886 1.3974 1.0911 1.399 1.0893 1.3984 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 8 12 1 12 10 11 3 3 3 10 10 12 5 5 5 9 9 11 6 6 6 10 10 13 2 2 2 4 4 9 2 2 2 11 11 26 4 4 4 15 15 30 14 14 17 1 1 1 32 32 33 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 16 8 16 16 13 9 14 28 29 10 12 22 12 22 22 9 11 23 11 23 23 10 13 24 13 24 24 4 9 25 9 25 25 11 26 27 26 27 27 15 30 31 30 31 31 17 18 18 32 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 103.7505 105.7451 100.4693 121.1688 111.7198 111.314 118.0752 121.8504 113.9815 109.5754 109.4916 102.6602 114.0807 108.3977 110.7828 111.4911 109.3041 110.0713 103.5482 108.7433 111.8053 110.1388 112.3051 110.7922 106.3784 106.9978 112.0412 109.7566 110.7128 110.0778 111.9316 102.8183 105.3762 111.9406 114.8072 114.4421 107.7706 100.9944 111.2658 110.6264 111.317 105.8529 108.479 107.9552 112.9226 111.8854 109.515 119.3563 120.6758 119.9612 114.0234 112.0902 114.1973 105.1353 105.8126 104.7113 119.7992 120.4046 119.7956 119.9528 119.4273 120.6198 120.246 119.8103 119.9437 120.1314 119.8728 119.9952 119.9086 120.0209 120.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 16 3 3 3 7 7 7 8 8 8 13 13 13 12 12 12 1 1 1 14 14 14 12 12 12 28 28 28 29 29 29 3 3 3 12 12 12 22 22 22 3 3 3 10 10 10 22 22 22 5 5 5 9 9 9 23 23 23 6 6 6 10 10 10 24 24 24 4 4 30 30 31 31 14 14 18 18 14 14 17 17 15 15 35 35 15 15 36 36 17 17 37 37 18 18 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 9 9 9 12 12 12 14 14 14 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 9 9 32 33 34 32 33 34 32 33 34 4 9 25 11 26 27 10 12 22 2 9 25 15 30 31 9 11 23 10 13 24 5 11 23 5 11 23 5 11 23 2 4 25 2 4 25 2 4 25 6 13 24 6 13 24 6 13 24 2 26 27 2 26 27 2 26 27 17 18 17 18 17 18 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 134.5233 6.0173 -109.8406 -79.8949 39.4067 158.278 29.6047 148.9062 -92.2225 168.4938 -72.2046 46.6666 64.5825 -52.2579 -176.0011 48.0261 -76.3088 166.874 164.9098 44.9939 -77.0283 64.125 -175.0148 -49.5717 177.3759 55.923 -62.6672 -48.3839 -168.043 72.3511 -39.6455 -161.6505 79.9689 71.6383 -173.8542 -48.2543 -166.1839 -51.6764 73.9235 -44.2163 70.2912 -164.1089 168.3676 48.7279 -74.9152 53.1293 -66.5103 169.8465 -70.1098 170.2505 46.6074 46.9861 165.615 -70.9596 -71.479 47.1499 170.5753 164.1226 -77.2485 46.1769 77.4234 -160.1214 -35.837 -43.7854 78.6698 -157.0458 -166.6712 -44.216 80.0684 -153.5733 27.3715 -35.0299 145.9149 89.0768 -89.9784 -178.9247 0.8026 0.1374 179.8647 179.1931 -0.8994 0.1436 -179.949 -0.2906 179.686 179.9805 -0.0429 -0.2728 -179.9933 179.8209 0.1004 0.1623 -179.9867 -179.8143 0.0367 0.1205 -179.7305 179.8406 -0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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= 69872 LenC2= 12280 LenP2D= 38638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.59D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00177 0.00507 0.00626 0.00862 0.00997 0.01202 0.01274 0.01329 0.01446 0.01558 0.01947 0.02057 0.02098 0.02105 0.02108 0.02111 0.02117 0.02119 0.02513 0.03142 0.03347 0.04725 0.04810 0.04992 0.05237 0.05654 0.05888 0.06289 0.06343 0.06692 0.06896 0.06975 0.07064 0.07284 0.07431 0.07513 0.08605 0.09163 0.10193 0.10253 0.10529 0.11437 0.11875 0.12863 0.13031 0.14245 0.14941 0.15770 0.15952 0.15999 0.16000 0.16002 0.16006 0.16010 0.16190 0.16310 0.16428 0.16783 0.17657 0.18232 0.19350 0.20855 0.21397 0.22001 0.22005 0.23071 0.23654 0.24855 0.25108 0.26743 0.27400 0.27572 0.28107 0.29654 0.30318 0.31478 0.31826 0.31920 0.32028 0.32178 0.32380 0.32669 0.32798 0.33010 0.33191 0.33489 0.33692 0.33714 0.34718 0.34900 0.34928 0.34980 0.35089 0.37077 0.38024 0.38719 0.40680 0.41287 0.41635 0.41700 0.42117 0.43485 0.45384 0.45839 0.45881 0.47494 0.49298 0.49729 0.63008 1.01816 RFO step: Lambda=-4.84897426D-08. 1 2 0.00060511 0.00000046 0.00000024 0.00000004 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 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 3.58229 3.04819 3.06663 3.59102 2.74893 2.79569 2.78554 2.75357 2.78251 2.76929 1.87338 2.75732 1.88058 2.92065 2.92613 2.09001 2.91752 2.09298 2.89584 2.10217 2.08727 2.09431 2.07931 2.87110 2.10093 2.09535 2.68059 2.67586 2.07487 2.07493 2.07701 2.66778 2.07424 2.67371 2.06774 2.67449 2.07063 2.67028 2.07129 2.07043 1.88949 1.91050 1.65309 2.10410 1.92325 1.92927 1.99871 2.05628 1.97396 1.89020 1.85553 1.77395 2.00279 1.94475 1.94180 1.91535 1.88335 1.93359 1.84610 1.94326 1.93122 1.88821 1.92188 1.92350 1.90517 1.92612 1.93167 1.88004 1.89716 1.97617 1.92561 1.81344 1.86960 1.93264 1.94797 1.97818 1.91480 1.82410 1.90888 1.91720 1.91901 1.90801 1.90641 1.90793 1.93121 1.93739 1.87235 2.07935 2.12421 2.07961 1.84164 1.84502 1.85195 1.95985 1.96819 1.98312 2.10367 2.09166 2.08785 2.09930 2.07549 2.10836 2.09707 2.09065 2.09547 2.10083 2.08859 2.09375 2.08588 2.09746 2.09984 2.10170 -0.22287 -2.20794 -1.08721 0.99229 3.10358 0.85756 2.93707 -1.23483 -3.05640 -0.97690 1.13439 1.12864 -0.96646 -3.05661 0.94588 -1.19336 3.03298 -3.05073 1.13508 -1.01170 1.17548 -2.98093 -0.85314 2.89200 0.77658 -1.26723 -0.85532 -2.94880 1.24685 -0.78409 -2.90902 1.29022 1.14699 -3.09438 -0.98762 -2.99637 -0.95455 1.15221 -0.91331 1.12850 -3.04792 2.97393 0.81575 -1.30240 0.97218 -1.18600 2.97903 -1.12986 2.99515 0.87700 0.88795 2.99708 -1.21430 -1.20709 0.90204 2.97386 2.98949 -1.18457 0.88724 1.23065 -2.91002 -0.80237 -0.88933 1.25318 -2.92235 -2.95073 -0.80822 1.29944 -3.02993 0.11808 -0.92963 2.21838 1.14717 -1.98800 -3.13576 0.00741 -0.00042 -3.14044 3.13517 0.00271 0.00000 -3.13247 -0.00002 -3.14033 3.14001 -0.00031 0.00085 -3.13593 3.13314 -0.00363 0.00086 3.14071 3.14117 -0.00217 -0.00128 -3.14112 3.13548 -0.00436 0.00009 0.00004 0.00000 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00007 -0.00011 -0.00005 -0.00006 -0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00074 0.00003 -0.00002 -0.00001 -0.00021 -0.00003 -0.00011 0.00008 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00009 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00015 -0.00014 -0.00002 0.00008 0.00001 -0.00008 -0.00006 0.00017 -0.00009 -0.00013 0.00012 0.00005 0.00002 -0.00017 -0.00005 0.00001 0.00001 0.00004 -0.00003 -0.00006 0.00001 0.00004 0.00001 -0.00003 -0.00007 -0.00005 0.00013 0.00002 -0.00004 -0.00005 0.00007 -0.00005 -0.00002 0.00009 -0.00003 -0.00004 0.00000 -0.00005 0.00008 0.00005 0.00007 -0.00002 0.00003 0.00003 -0.00012 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00022 -0.00003 -0.00021 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00046 -0.00047 -0.00045 -0.00138 -0.00111 -0.00133 -0.00153 -0.00127 -0.00149 -0.00149 -0.00122 -0.00144 -0.00046 -0.00034 -0.00046 0.00018 0.00030 0.00026 -0.00005 0.00005 -0.00003 0.00072 0.00060 0.00067 -0.00092 -0.00099 -0.00100 0.00041 0.00046 0.00040 0.00008 0.00015 0.00019 -0.00028 -0.00026 -0.00025 -0.00022 -0.00021 -0.00019 -0.00034 -0.00033 -0.00031 0.00042 0.00053 0.00053 0.00035 0.00046 0.00045 0.00050 0.00061 0.00060 0.00017 0.00010 0.00018 0.00017 0.00010 0.00018 0.00017 0.00011 0.00018 -0.00010 -0.00022 -0.00014 -0.00006 -0.00018 -0.00010 -0.00020 -0.00032 -0.00024 -0.00012 -0.00007 -0.00008 -0.00003 -0.00013 -0.00008 0.00002 0.00007 -0.00003 0.00002 -0.00005 0.00005 0.00000 0.00010 0.00006 0.00002 0.00000 -0.00004 0.00001 0.00005 -0.00010 -0.00005 -0.00005 -0.00006 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 3.58303 3.04822 3.06661 3.59101 2.74872 2.79565 2.78543 2.75365 2.78249 2.76933 1.87340 2.75730 1.88058 2.92074 2.92614 2.09002 2.91750 2.09295 2.89582 2.10217 2.08728 2.09429 2.07931 2.87113 2.10090 2.09536 2.68057 2.67585 2.07486 2.07493 2.07702 2.66778 2.07422 2.67369 2.06773 2.67445 2.07062 2.67026 2.07127 2.07042 1.88939 1.91066 1.65295 2.10408 1.92332 1.92928 1.99863 2.05622 1.97413 1.89011 1.85540 1.77407 2.00285 1.94478 1.94164 1.91530 1.88336 1.93359 1.84614 1.94322 1.93116 1.88822 1.92192 1.92351 1.90514 1.92604 1.93162 1.88017 1.89718 1.97614 1.92556 1.81351 1.86955 1.93262 1.94806 1.97814 1.91476 1.82410 1.90883 1.91728 1.91906 1.90808 1.90639 1.90796 1.93125 1.93727 1.87236 2.07934 2.12421 2.07962 1.84162 1.84507 1.85195 1.96007 1.96816 1.98291 2.10367 2.09167 2.08785 2.09929 2.07548 2.10838 2.09707 2.09065 2.09546 2.10084 2.08860 2.09374 2.08589 2.09746 2.09984 2.10124 -0.22333 -2.20839 -1.08859 0.99118 3.10225 0.85603 2.93580 -1.23632 -3.05789 -0.97812 1.13295 1.12817 -0.96681 -3.05707 0.94606 -1.19305 3.03324 -3.05078 1.13512 -1.01173 1.17620 -2.98033 -0.85247 2.89107 0.77559 -1.26824 -0.85491 -2.94835 1.24725 -0.78402 -2.90887 1.29040 1.14671 -3.09465 -0.98787 -2.99659 -0.95477 1.15201 -0.91365 1.12817 -3.04823 2.97435 0.81628 -1.30187 0.97252 -1.18554 2.97949 -1.12936 2.99576 0.87760 0.88812 2.99718 -1.21412 -1.20691 0.90215 2.97404 2.98966 -1.18446 0.88743 1.23054 -2.91025 -0.80251 -0.88939 1.25300 -2.92245 -2.95093 -0.80854 1.29920 -3.03005 0.11801 -0.92972 2.21834 1.14704 -1.98808 -3.13574 0.00748 -0.00045 -3.14041 3.13513 0.00276 0.00000 -3.13236 0.00004 -3.14031 3.14001 -0.00034 0.00086 -3.13588 3.13305 -0.00369 0.00082 3.14065 3.14116 -0.00219 -0.00126 -3.14110 3.13546 -0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.003064 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014207e-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 1 1 1 1 2 2 3 4 4 5 5 6 6 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 3 7 8 16 12 13 9 12 14 10 28 11 29 10 12 22 11 23 13 24 25 26 27 15 30 31 17 18 32 33 34 19 35 20 36 21 37 21 38 39 1.8957 1.613 1.6228 1.9003 1.4547 1.4794 1.474 1.4571 1.4724 1.4654 0.9914 1.4591 0.9952 1.5455 1.5484 1.106 1.5439 1.1076 1.5324 1.1124 1.1045 1.1083 1.1003 1.5193 1.1118 1.1088 1.4185 1.416 1.098 1.098 1.0991 1.4117 1.0976 1.4149 1.0942 1.4153 1.0957 1.4131 1.0961 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 8 12 1 12 10 11 3 3 3 10 10 12 5 5 5 9 9 11 6 6 6 10 10 13 2 2 2 4 4 9 2 2 2 11 11 26 4 4 4 15 15 30 14 14 17 1 1 1 32 32 33 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 16 8 16 16 13 9 14 28 29 10 12 22 12 22 22 9 11 23 11 23 23 10 13 24 13 24 24 4 9 25 9 25 25 11 26 27 26 27 27 15 30 31 30 31 31 17 18 18 32 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 108.26 109.4637 94.715 120.5563 110.1939 110.5392 114.5177 117.816 113.0994 108.3005 106.3139 101.6397 114.7515 111.4261 111.2571 109.7415 107.9081 110.7863 105.7737 111.3405 110.6508 108.1863 110.1157 110.2087 109.1584 110.3584 110.6766 107.7186 108.6991 113.2264 110.3294 103.9027 107.12 110.7319 111.6104 113.3412 109.7101 104.5132 109.3709 109.8472 109.951 109.321 109.2293 109.3162 110.6504 111.0041 107.2778 119.1379 121.7082 119.1529 105.518 105.7121 106.1091 112.291 112.7691 113.6244 120.5317 119.8432 119.625 120.281 118.9167 120.8002 120.1533 119.7852 120.0615 120.3689 119.6676 119.9628 119.5122 120.1756 120.3122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 16 3 3 3 7 7 7 8 8 8 13 13 13 12 12 12 1 1 1 14 14 14 12 12 12 28 28 28 29 29 29 3 3 3 12 12 12 22 22 22 3 3 3 10 10 10 22 22 22 5 5 5 9 9 9 23 23 23 6 6 6 10 10 10 24 24 24 4 4 30 30 31 31 14 14 18 18 14 14 17 17 15 15 35 35 15 15 36 36 17 17 37 37 18 18 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 9 9 9 12 12 12 14 14 14 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 9 9 32 33 34 32 33 34 32 33 34 4 9 25 11 26 27 10 12 22 2 9 25 15 30 31 9 11 23 10 13 24 5 11 23 5 11 23 5 11 23 2 4 25 2 4 25 2 4 25 6 13 24 6 13 24 6 13 24 2 26 27 2 26 27 2 26 27 17 18 17 18 17 18 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 120.4186 -12.7694 -126.5055 -62.2927 56.8542 177.8219 49.1346 168.2816 -70.7508 -175.119 -55.9721 64.9956 64.6661 -55.3743 -175.1309 54.195 -68.3744 173.7769 -174.7938 65.0351 -57.9661 67.3502 -170.7948 -48.8814 165.6992 44.495 -72.6072 -49.0062 -168.954 71.4391 -44.9252 -166.6745 73.9239 65.7176 -177.2951 -56.5866 -171.6793 -54.692 66.0166 -52.3288 64.6585 -174.6329 170.3935 46.7392 -74.622 55.7015 -67.9528 170.686 -64.7362 171.6095 50.2483 50.8757 171.72 -69.574 -69.1609 51.6834 170.3894 171.2851 -67.8707 50.8353 70.5108 -166.7321 -45.9724 -50.955 71.8021 -167.4382 -169.0646 -46.3075 74.4522 -173.6024 6.7653 -53.2641 127.1036 65.7281 -113.9043 -179.6657 0.4244 -0.0239 -179.9338 179.6323 0.1553 0.0 -179.477 -0.0009 -179.9276 179.9092 -0.0175 0.0489 -179.6753 179.516 -0.2083 0.0495 179.9493 179.976 -0.1242 -0.0734 -179.9731 179.65 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.19989999999984 AuxInfo=1/0/N:16,21,19,20,17,18,14,13,15,11,10,9,12,6,5,7,8,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:39SOOOOOO1O1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s3;s5s9;s6s10;s2s4s9;s2s11;s4;s14;s1;s15;s15;s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s5;s6;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543852 0.000000 1.707239 3.714819 0.000000 3.269228 2.333067 2.744318 0.000000 4.518743 4.137872 2.843792 4.281421 0.000000 5.795583 3.041202 4.340097 4.557712 2.626137 0.000000 1.431915 5.783192 2.475316 4.634415 4.913127 6.543811 0.000000 1.443399 4.010578 2.517030 3.233460 5.078588 5.704902 2.504636 0.000000 2.741060 2.453374 1.425111 2.373482 2.442177 3.086501 3.687692 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7.553090 6.197555 8.566290 7.400529 8.504124 3.850352 2.436231 0.000000 3.203501 2.026865 2.955434 2.117239 4.661528 4.343363 4.656664 2.391876 2.208501 3.518044 3.927119 1.104538 3.359276 2.635504 3.968405 4.026285 4.972698 4.620968 6.256845 5.982808 6.690371 2.459351 3.858750 4.943530 0.000000 5.966225 2.126696 4.481671 2.769955 4.191713 3.384808 7.246159 5.914295 3.397710 2.866176 2.168671 2.803293 1.108261 3.355554 4.343627 6.329552 5.446324 4.640812 6.556431 5.905698 6.757870 4.048093 2.738483 2.402876 3.767368 0.000000 6.600698 2.053110 5.243577 3.993229 4.543222 2.583694 7.764745 6.271430 3.853633 3.476189 2.168858 3.354601 1.100324 4.514179 5.777804 7.383540 6.773458 6.279052 8.012184 7.600526 8.380821 4.024064 3.877554 2.591583 4.073758 1.808631 0.000000 3.960021 4.727158 2.370130 4.477472 0.991352 3.581497 4.129654 4.960125 2.568290 2.010634 3.265359 4.056493 4.497884 5.948310 6.650698 4.923786 8.057863 6.203143 8.928005 7.299836 8.599466 2.791477 2.466457 3.626797 4.755598 4.861571 5.354650 0.000000 5.707248 3.824926 4.233407 5.112095 2.183745 0.995158 6.174487 5.917445 3.186275 2.492727 1.983708 4.140389 3.274564 6.346221 7.498727 7.005956 8.802068 7.519556 9.937892 8.824311 9.952691 2.811403 3.494697 2.442670 4.831564 4.119463 3.544622 3.011779 0.000000 4.471053 3.208958 4.364926 2.117169 6.279794 6.091731 6.080595 3.782902 3.988379 4.932429 5.284401 2.588545 4.292778 1.111766 2.176180 4.304534 2.801137 3.331361 4.151890 4.527259 4.860674 4.603697 4.781131 6.065069 2.289877 4.134383 4.969396 6.364600 6.694573 0.000000 5.603613 2.796254 4.891507 2.116047 6.087261 5.611884 7.182069 5.154413 4.214345 4.626862 4.598739 2.804509 3.358904 1.108810 2.178410 5.459503 2.889810 3.257939 4.212629 4.473728 4.862306 4.946178 4.333729 5.149926 3.106921 2.872370 3.925548 6.403187 6.338099 1.788223 0.000000 2.435787 6.133771 2.889935 4.205909 5.335005 7.187665 2.980345 3.777381 4.257186 4.968234 6.418286 4.702916 6.682043 5.027415 4.891974 1.097976 5.938287 4.222048 6.362417 4.800993 5.864917 4.929494 4.620799 6.996572 4.792611 6.598159 7.753231 4.631331 7.074846 5.136817 6.063413 0.000000 2.438599 4.965609 2.835755 2.876180 5.492665 6.722500 3.758929 3.047130 3.727536 4.663536 5.865893 3.558383 5.719732 3.366136 3.288025 1.098004 4.291650 3.013841 4.927139 3.866044 4.751325 4.499199 4.308703 6.549667 3.513052 5.573687 6.742084 5.059406 6.863931 3.371811 4.454468 1.823662 0.000000 2.445026 6.388210 3.774384 4.593165 6.539726 7.929426 3.159402 3.125091 4.890105 5.991695 7.289067 4.952197 7.277901 5.017987 4.932095 1.099105 5.682373 4.686904 6.154407 5.249824 5.961772 5.383926 5.802722 8.042067 4.634320 7.276162 8.270764 5.908543 7.941754 4.745439 6.115238 1.829667 1.838719 0.000000 6.747552 5.475453 6.657917 4.152438 8.497045 8.379361 8.326692 6.226032 6.454308 7.100972 7.360967 5.100220 6.205925 2.730387 2.183256 5.951877 1.097640 3.440484 2.174804 3.918131 3.441921 7.206882 6.644207 7.895214 4.978149 5.657186 6.755912 8.593847 9.041064 2.693726 2.854810 6.659908 4.909247 6.201380 0.000000 4.602401 4.681410 3.735401 2.352712 5.269884 6.384997 5.896330 5.182104 4.104553 4.197411 5.098741 3.731991 4.810779 2.763984 2.168113 3.631996 3.431323 1.094200 3.919683 2.187366 3.448908 5.190037 3.321767 5.388662 4.321162 4.171302 5.827407 5.173997 6.660456 3.597628 3.470912 3.661119 2.740867 4.489394 4.338603 0.000000 8.138570 7.658423 8.105040 5.877838 10.020267 10.359410 9.588010 7.951479 8.232051 8.721242 9.177972 7.099545 8.187173 4.707898 3.447547 6.834819 2.174955 3.921275 1.095730 3.438136 2.181118 9.121236 8.030508 9.550160 7.091653 7.454201 8.833993 9.998506 10.925959 4.886100 4.977093 7.318325 5.869364 6.951680 2.498625 5.015378 0.000000 6.479019 7.126583 5.950597 4.790163 7.490487 8.837577 7.579040 7.173299 6.565052 6.586902 7.498643 6.202811 7.200970 4.738729 3.444973 4.949972 3.916565 2.176795 3.438145 1.096078 2.178341 7.640356 5.609921 7.620813 6.659772 6.412595 8.160252 7.279456 9.067303 5.448610 5.366745 4.753661 4.229629 5.480442 5.014196 2.517705 4.346397 0.000000 8.037601 8.322522 7.834927 6.126849 9.620846 10.560403 9.280761 8.350935 8.286968 8.528181 9.245419 7.537473 8.597257 5.457894 3.938896 6.429644 3.443244 3.447259 2.182258 2.181713 1.095627 9.307531 7.636083 9.449491 7.762673 7.765907 9.420836 9.472225 10.948754 5.934804 5.936099 6.538625 5.606193 6.647521 4.346180 4.357078 2.514880 2.513455 0.000000 0.3422762 0.1907341 0.1455798 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= 246 246 246 246 246 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 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= 69872 LenC2= 12074 LenP2D= 37576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.07D-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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1428.56455565993 -1428.59697595340 -0.032420293469 -1429.00501476149 -0.408038808094 -1428.99417422570 0.010840535789 -1429.15843989879 -0.164265673091 -1429.18044825110 -0.022008352303 -1429.18419042395 -0.003742172857 -1429.18527302806 -0.001082604103 -1429.18530081654 -0.000027788484 -1429.18530249740 -0.000001680854 -1429.18540474636 -0.000102248964 -1429.18540539064 -0.000000644276 -1429.18540523849 0.000000152148 -1429.18540548041 -0.000000241926 -1429.18540549212 -0.000000011707 -1429.18540549274 -0.000000000616 -1429.18540549301 -0.000000000270 -1429.18540549299 0.000000000019 -1429.18540549 18 1.425585336703e+03 -7.472698457821e+03 2.561428307649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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. -2.22013505e+00 2.86558405e-02 7.33608822e-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 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.078805480 0.065568608 0.049498067 0.012245032 -0.000299483 -0.023605335 0.005618858 0.027836589 0.041703061 -0.001602444 -0.006625535 0.013887831 0.019791342 -0.001923872 0.014055113 0.021829670 -0.000184640 -0.011637973 0.120404331 -0.120134015 0.103453135 0.005812987 -0.003128122 -0.188824634 0.005796462 0.014404799 -0.018099990 -0.006642993 0.004947832 -0.005335325 -0.010728885 0.007229434 0.001497563 0.004457918 -0.004042405 -0.011971667 -0.003871433 0.014037740 -0.000474607 0.002420646 0.004331965 0.000135077 0.002552230 -0.001395927 -0.011302825 -0.087629439 0.002024888 0.028546887 -0.000654561 -0.001228491 -0.003941836 0.006952472 0.005373664 0.004411943 -0.009492004 -0.004832017 -0.004052119 -0.000155999 0.003433767 0.009130553 -0.009197803 -0.001379064 0.006347414 -0.007511872 0.007110570 0.000143232 -0.001400949 -0.000707756 -0.009613899 -0.007353732 -0.006028170 0.000032683 0.000790865 0.003874796 0.011590410 -0.001269473 0.005361056 0.003619937 -0.002719707 0.002781352 0.011138554 -0.000028049 -0.000704627 0.001778077 -0.003005719 -0.000538168 0.002220550 -0.003130441 -0.000557364 -0.003329360 -0.001681744 -0.001822624 -0.003427788 0.011201154 -0.000362390 0.000136256 0.013105132 -0.004627315 -0.002980560 0.009228346 -0.004857834 -0.005636719 0.000669402 -0.001902074 -0.005185013 0.001537952 0.000361382 0.000441813 -0.003619522 -0.002183677 -0.001382416 -0.000012935 0.001523005 0.004269174 -0.003899617 -0.000735876 0.002764738 0.188824634 0.029898189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1429.28009345603 -1429.28012359946 -0.000030143428 -1429.28011690225 0.000006697208 -1429.28012401470 -0.000007112447 -1429.28012422166 -0.000000206960 -1429.28012424105 -0.000000019391 -1429.28012424762 -0.000000006572 -1429.28012424853 -0.000000000908 -1429.28012424856 -0.000000000035 -1429.28012424861 -0.000000000049 -1429.28012425 10 1.423474539857e+03 -7.299139304803e+03 2.476480676077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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. (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 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 -88.325085 -18.817773 -18.797166 -18.796651 -18.790951 -18.782668 -18.782096 -18.760253 -10.010416 -9.979846 -9.976883 -9.969722 -9.968150 -9.964905 -9.956022 -9.929772 -9.917964 -9.917537 -9.917131 -9.915792 -9.913494 -7.915920 -5.935808 -5.934445 -5.932865 -1.011146 -0.988612 -0.961790 -0.938546 -0.927899 -0.922320 -0.911608 -0.788817 -0.745745 -0.724287 -0.718593 -0.694430 -0.684363 -0.633671 -0.619349 -0.597313 -0.580854 -0.558125 -0.539176 -0.516855 -0.502159 -0.489705 -0.476087 -0.472515 -0.461841 -0.454935 -0.452603 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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 0.74110 1.22729 0.97828 1.00519 1.17195 0.52331 1.79752 1.79566 1.79621 0.20890 0.21037 0.20838 0.70841 0.66561 0.69774 0.40464 0.50386 0.28955 1.13242 0.85929 0.95009 0.90193 1.32982 0.94330 1.13368 0.47826 0.12841 0.36327 1.13267 0.85906 0.95956 0.97381 1.33191 0.90125 1.08175 0.50485 0.30368 0.40121 1.13236 0.85937 0.93885 0.92791 0.94862 1.33311 1.13690 0.16665 0.48264 0.37819 1.13232 0.85951 0.94061 0.91721 1.12302 1.14459 1.17925 0.39392 0.37735 0.39871 1.13234 0.85947 0.94474 0.92089 0.96252 1.33563 1.14240 0.22653 0.51943 0.39330 1.13290 0.85884 0.98561 1.01688 1.04716 1.07633 1.12771 0.39130 0.41960 0.43977 1.13288 0.85889 0.98146 1.02179 1.24824 1.18667 0.82195 0.51461 0.47980 0.27614 1.17443 0.81392 0.74347 0.58774 0.94826 0.77866 0.82762 0.18011 0.03158 0.02272 1.17443 0.81399 0.74124 0.56574 0.82471 0.88005 0.84489 0.12865 0.06772 0.12778 1.17442 0.81407 0.74225 0.55801 0.75868 0.91775 0.87991 0.00610 0.14735 0.08581 1.17456 0.81391 0.76038 0.54577 0.76830 0.84831 0.86901 0.00345 0.14409 0.13171 1.17439 0.81411 0.74517 0.62136 0.93798 0.76606 0.89361 0.14654 0.09805 0.14288 1.17437 0.81410 0.74174 0.66279 0.77657 0.96754 0.85880 0.02211 0.20233 0.10757 1.17440 0.81399 0.75631 0.41331 0.89487 0.77322 0.91565 -0.11869 0.19624 -0.18182 1.17432 0.81419 0.73988 0.81056 0.77043 0.97685 0.93751 0.11205 0.21273 0.18828 1.17438 0.81409 0.75007 0.54986 0.90319 0.77664 0.93584 0.03099 0.23504 0.20377 1.17438 0.81402 0.75034 0.56735 0.93553 0.76803 0.91085 0.14623 0.24713 0.10065 1.17442 0.81415 0.75616 0.51918 0.92178 0.76151 0.91824 0.12393 0.23691 -0.00218 1.17442 0.81413 0.75500 0.52287 0.90289 0.75986 0.93891 -0.03605 0.23296 0.16073 1.17442 0.81418 0.75555 0.52968 0.92052 0.76602 0.91627 0.11091 0.23677 0.01534 0.50755 0.20993 0.51155 0.23931 0.51278 0.26648 0.51262 0.19780 0.51167 0.28358 0.51145 0.23754 0.47610 0.15133 0.47563 0.15747 0.51136 0.27478 0.51115 0.24874 0.49980 0.21420 0.49743 0.18361 0.50042 0.21471 0.51547 0.25235 0.51270 0.21693 0.51585 0.25461 0.51609 0.25545 0.51564 0.25312 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 S O O O O O O O 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 1.066017 -0.220467 -0.449748 -0.304600 -0.466473 -0.437246 -0.496109 -0.522410 -0.108527 -0.169198 -0.084355 -0.059492 -0.340140 -0.327925 0.362517 -0.736807 -0.373868 -0.414516 -0.224111 -0.225708 -0.239654 0.282518 0.249148 0.220743 0.289582 0.204754 0.251011 0.372564 0.366896 0.213860 0.240109 0.285999 0.318962 0.284879 0.232186 0.270367 0.229538 0.228469 0.231237 0.00000 -2.18405547e+00 6.77678276e-02 9.49142619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5513 0.1722 2.4125 6.0553 -140.5174 -135.3287 -130.9813 9.8736 5.2419 -1.7769 -4.9082 0.2804 4.6278 9.8736 5.2419 -1.7769 -187.3245 101.0921 -25.7065 -84.4561 28.1156 -10.6232 -72.7703 14.8536 -4.8963 19.2504 -5676.5771 -2840.8687 -1083.5085 -75.0979 -6.1211 -145.8540 258.1038 -6.8932 275.0641 -1790.2624 -1175.7225 -713.1569 170.3048 -19.3408 -85.2205 0 -1429.2801242 3.697E-9 1.888E-5 -3.6491583,0.208487,3.4406713,7.340809,3.8972192,-1.3210508 C01 [X(C13H18O7S1)] -2.1840555 0.0677678 0.9491426 @ -0.000056622 -0.000080601 -0.000049127 0.000015588 -0.000036430 0.000035856 0.000018041 0.000103448 0.000012426 -0.000007002 0.000019494 -0.000034424 -0.000013029 0.000008590 0.000006665 -0.000019148 -0.000003939 0.000007925 0.000025831 -0.000004698 0.000030890 -0.000006631 -0.000012268 0.000005116 -0.000006271 -0.000053318 0.000022170 0.000004866 0.000014258 0.000013047 0.000028242 -0.000007575 -0.000010490 0.000011399 0.000035273 -0.000019294 0.000000426 -0.000002767 -0.000003835 0.000018634 -0.000018004 0.000017477 -0.000013931 -0.000002284 0.000004707 0.000031405 0.000026539 -0.000000643 0.000002215 0.000007861 -0.000006384 -0.000002490 0.000000801 0.000001089 0.000000503 0.000002836 0.000003260 -0.000001163 0.000002243 -0.000006004 0.000000939 0.000006235 -0.000006686 0.000002502 0.000000340 -0.000000319 0.000002954 0.000001207 -0.000004248 0.000008076 0.000003517 -0.000000386 -0.000006633 -0.000001264 -0.000002194 0.000008044 -0.000006033 0.000005032 -0.000004011 -0.000004965 -0.000003643 0.000001374 -0.000010477 -0.000004184 -0.000006241 -0.000001822 0.000002522 0.000001285 0.000010716 -0.000000705 -0.000009409 0.000004646 0.000000385 0.000000618 -0.000015040 0.000001847 -0.000010956 -0.000009507 -0.000001072 -0.000015323 0.000001755 -0.000008690 0.000001400 0.000000616 0.000003643 -0.000003086 0.000004832 -0.000002277 0.000000767 0.000004755 -0.000000909 -0.000003087 0.000004302 -0.000004548 -0.000000076 0.000006729 -0.000003995 300.19989999999984 AuxInfo=1/0/N:16,21,19,20,17,18,14,13,15,11,10,9,12,6,5,7,8,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:39SOOOOOO1O1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s3;s5s9;s6s10;s2s4s9;s2s11;s4;s14;s1;s15;s15;s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s5;s6;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000236627 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.19989999999984 0 1 AuxInfo=1/0/N:16,21,19,20,17,18,14,13,15,11,10,9,12,6,5,7,8,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:39SOOOOOO1O1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s3;s5s9;s6s10;s2s4s9;s2s11;s4;s14;s1;s15;s15;s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s5;s6;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8527.inp" -scrdir="/scratch/" chk=000236627-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 000236627 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000507 0.000095 0.098010 0.027724 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.526084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.9039967951 254 588 254 84 84 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 0 300.19989999999984 AuxInfo=1/0/N:16,21,19,20,17,18,14,13,15,11,10,9,12,6,5,7,8,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:39SOOOOOO1O1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s3;s5s9;s6s10;s2s4s9;s2s11;s4;s14;s1;s15;s15;s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s5;s6;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808342 0.000000 1.895665 3.793075 0.000000 3.743851 2.431278 2.812072 0.000000 4.542730 4.223473 2.813957 4.354802 0.000000 5.780769 3.040086 4.327675 4.648709 2.722333 0.000000 1.613032 6.124269 2.848086 5.250521 4.916083 6.479649 0.000000 1.622790 4.306253 2.876990 3.739426 5.307201 5.783593 2.810130 0.000000 2.893817 2.465529 1.474043 2.418528 2.478664 3.046500 3.950920 3.148131 0.000000 4.157989 2.924876 2.341107 2.991343 1.465445 2.463519 4.999304 4.668399 1.545540 0.000000 5.419448 2.516627 3.746745 3.593655 2.400244 1.459109 6.328212 5.583313 2.540732 1.543885 0.000000 3.440919 1.454670 2.545927 1.457128 3.843607 3.639246 4.851561 3.120247 1.548444 2.553759 2.964748 0.000000 5.663711 1.479413 4.231531 3.008156 3.770008 2.438214 6.857757 5.490178 2.914287 2.530340 1.532414 2.467960 0.000000 4.685144 3.005171 4.161325 1.472443 5.798430 5.746185 6.280547 4.334771 3.766222 4.394640 4.729125 2.444343 3.748733 0.000000 5.258379 4.446367 4.836896 2.440650 6.616403 6.980088 6.796676 5.183883 4.817430 5.291905 5.813415 3.749996 4.965755 1.519322 0.000000 1.900283 5.595268 2.792282 3.732632 5.524354 7.003256 2.886029 2.899722 3.966110 4.955932 6.290395 4.142603 6.354980 4.386481 4.385688 0.000000 6.356918 5.494819 6.166967 3.763302 8.019854 8.220515 7.898163 6.099254 6.134015 6.673354 7.090739 4.939773 6.090073 2.533628 1.418509 5.357842 0.000000 5.169453 5.074168 4.579315 2.761166 6.275300 7.149577 6.552115 5.525469 4.870627 5.112620 5.874620 4.203207 5.342361 2.564155 1.416003 4.022967 2.444216 0.000000 7.219701 6.811827 7.079507 4.893939 8.959812 9.410548 8.669832 7.143624 7.238291 7.683569 8.202142 6.180021 7.294726 3.838662 2.457600 5.924418 1.411731 2.825558 0.000000 6.201372 6.479027 5.751379 4.173982 7.441056 8.493221 7.465972 6.662109 6.205960 6.377020 7.178795 5.610476 6.684873 3.859414 2.455071 4.752296 2.820506 1.414868 2.443361 0.000000 7.155678 7.237570 6.906510 5.063373 8.710554 9.536170 8.479449 7.395583 7.273902 7.561268 8.245446 6.465730 7.556373 4.362302 2.843269 5.663111 2.450150 2.453589 1.415277 1.413051 0.000000 3.109991 2.733794 2.141747 3.364091 2.677145 2.754905 3.905602 3.107012 1.105984 2.183265 2.820057 2.161960 3.301156 4.571708 5.748583 4.579577 6.999491 5.915384 8.165100 7.259397 8.282963 0.000000 4.361672 3.340755 2.511669 2.679905 2.134364 3.416281 5.301233 5.028032 2.164230 1.107558 2.187790 2.823222 2.845051 4.056024 4.682704 4.720311 6.085120 4.295369 6.967218 5.475459 6.713706 3.082405 0.000000 6.284347 3.448567 4.493488 4.272484 2.696424 2.120338 7.131170 6.593728 3.482706 2.160195 1.112420 3.919809 2.163056 5.364869 6.282428 6.997156 7.553090 6.197556 8.566290 7.400529 8.504125 3.850353 2.436231 0.000000 3.203502 2.026864 2.955433 2.117239 4.661527 4.343363 4.656664 2.391876 2.208501 3.518044 3.927120 1.104537 3.359276 2.635504 3.968405 4.026284 4.972697 4.620968 6.256845 5.982808 6.690370 2.459351 3.858750 4.943530 0.000000 5.966225 2.126695 4.481671 2.769955 4.191713 3.384807 7.246160 5.914295 3.397710 2.866176 2.168671 2.803294 1.108260 3.355554 4.343627 6.329552 5.446324 4.640812 6.556431 5.905699 6.757870 4.048093 2.738484 2.402876 3.767367 0.000000 6.600698 2.053110 5.243577 3.993228 4.543221 2.583694 7.764745 6.271430 3.853633 3.476189 2.168858 3.354601 1.100324 4.514179 5.777804 7.383540 6.773458 6.279052 8.012184 7.600525 8.380820 4.024064 3.877554 2.591583 4.073757 1.808630 0.000000 3.960021 4.727158 2.370130 4.477471 0.991352 3.581497 4.129654 4.960125 2.568290 2.010634 3.265359 4.056493 4.497884 5.948310 6.650698 4.923786 8.057863 6.203142 8.928005 7.299835 8.599466 2.791477 2.466457 3.626797 4.755597 4.861571 5.354650 0.000000 5.707248 3.824927 4.233407 5.112095 2.183745 0.995158 6.174487 5.917445 3.186275 2.492727 1.983708 4.140390 3.274564 6.346221 7.498728 7.005956 8.802068 7.519556 9.937893 8.824311 9.952691 2.811402 3.494698 2.442670 4.831565 4.119464 3.544623 3.011779 0.000000 4.471053 3.208957 4.364926 2.117170 6.279794 6.091731 6.080595 3.782902 3.988379 4.932429 5.284402 2.588545 4.292779 1.111766 2.176180 4.304533 2.801136 3.331360 4.151890 4.527259 4.860674 4.603697 4.781132 6.065070 2.289877 4.134383 4.969396 6.364600 6.694573 0.000000 5.603613 2.796254 4.891508 2.116047 6.087261 5.611884 7.182069 5.154413 4.214345 4.626862 4.598739 2.804509 3.358904 1.108810 2.178410 5.459503 2.889810 3.257939 4.212629 4.473728 4.862307 4.946179 4.333730 5.149926 3.106921 2.872370 3.925548 6.403187 6.338099 1.788223 0.000000 2.435787 6.133770 2.889935 4.205908 5.335005 7.187665 2.980345 3.777381 4.257186 4.968233 6.418286 4.702915 6.682043 5.027415 4.891973 1.097976 5.938286 4.222047 6.362416 4.800992 5.864917 4.929494 4.620799 6.996573 4.792610 6.598159 7.753230 4.631331 7.074846 5.136816 6.063413 0.000000 2.438598 4.965608 2.835755 2.876180 5.492665 6.722500 3.758929 3.047129 3.727535 4.663535 5.865893 3.558382 5.719732 3.366136 3.288024 1.098004 4.291650 3.013840 4.927138 3.866044 4.751325 4.499199 4.308703 6.549667 3.513052 5.573687 6.742083 5.059406 6.863931 3.371810 4.454468 1.823662 0.000000 2.445026 6.388209 3.774384 4.593166 6.539726 7.929426 3.159402 3.125091 4.890106 5.991695 7.289068 4.952197 7.277902 5.017987 4.932094 1.099105 5.682373 4.686904 6.154406 5.249823 5.961772 5.383927 5.802723 8.042068 4.634321 7.276163 8.270764 5.908543 7.941755 4.745438 6.115239 1.829667 1.838719 0.000000 6.747551 5.475452 6.657916 4.152439 8.497044 8.379361 8.326692 6.226031 6.454308 7.100972 7.360967 5.100220 6.205925 2.730387 2.183256 5.951876 1.097640 3.440484 2.174804 3.918131 3.441921 7.206883 6.644207 7.895214 4.978148 5.657186 6.755912 8.593847 9.041065 2.693726 2.854810 6.659907 4.909246 6.201379 0.000000 4.602400 4.681409 3.735400 2.352711 5.269884 6.384996 5.896329 5.182103 4.104552 4.197411 5.098741 3.731990 4.810779 2.763983 2.168113 3.631995 3.431323 1.094200 3.919682 2.187366 3.448908 5.190037 3.321767 5.388663 4.321162 4.171302 5.827406 5.173997 6.660457 3.597628 3.470912 3.661118 2.740867 4.489393 4.338603 0.000000 8.138569 7.658422 8.105040 5.877838 10.020267 10.359409 9.588010 7.951478 8.232051 8.721242 9.177972 7.099544 8.187173 4.707898 3.447547 6.834818 2.174955 3.921275 1.095730 3.438136 2.181118 9.121236 8.030508 9.550160 7.091652 7.454201 8.833992 9.998506 10.925959 4.886099 4.977093 7.318324 5.869364 6.951679 2.498624 5.015378 0.000000 6.479018 7.126583 5.950597 4.790163 7.490487 8.837577 7.579040 7.173298 6.565052 6.586902 7.498644 6.202811 7.200970 4.738730 3.444973 4.949972 3.916565 2.176795 3.438145 1.096078 2.178342 7.640357 5.609921 7.620813 6.659772 6.412596 8.160252 7.279455 9.067303 5.448610 5.366746 4.753661 4.229629 5.480443 5.014196 2.517706 4.346397 0.000000 8.037600 8.322521 7.834927 6.126849 9.620845 10.560402 9.280761 8.350934 8.286967 8.528180 9.245419 7.537472 8.597257 5.457894 3.938895 6.429643 3.443244 3.447258 2.182257 2.181713 1.095626 9.307531 7.636082 9.449491 7.762672 7.765907 9.420836 9.472225 10.948754 5.934804 5.936099 6.538625 5.606193 6.647521 4.346180 4.357078 2.514880 2.513455 0.000000 C13H18O7S 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 0 300.19989999999984 AuxInfo=1/0/N:16,21,19,20,17,18,14,13,15,11,10,9,12,6,5,7,8,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,16.1,17.1/rA:39SOOOOOO1O1CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;;;s1;s1;s3;s5s9;s6s10;s2s4s9;s2s11;s4;s14;s1;s15;s15;s17;s18;s19s20;s9;s10;s11;s12;s13;s13;s5;s6;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422762 0.1907341 0.1455798 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= 69872 LenC2= 12074 LenP2D= 37576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.07D-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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1428.61576582063 -1428.05641435249 0.559351468131 -1428.74310371000 -0.686689357501 -1426.46561891507 2.277484794929 -1428.94508559912 -2.479466684050 -1429.13978091985 -0.194695320730 -1429.27349008107 -0.133709161224 -1429.27792238191 -0.004432300838 -1429.27920698438 -0.001284602470 -1429.27968406315 -0.000477078775 -1429.27983290552 -0.000148842362 -1429.27984928108 -0.000016375561 -1429.27985259584 -0.000003314763 -1429.28004532470 -0.000192728856 -1429.28004464523 0.000000679463 -1429.28004550442 -0.000000859187 -1429.28004564814 -0.000000143720 -1429.28004582499 -0.000000176854 -1429.28004583211 -0.000000007118 -1429.28004583461 -0.000000002500 -1429.28004583477 -0.000000000158 -1429.28004583479 -0.000000000023 -1429.28004583 22 1.423474998768e+03 -7.299140202351e+03 2.476481160953e+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=532712437. 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= 1.43D-14 1.00D-09 XBig12= 3.81D+02 9.84D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.68D+02 3.27D+00. 117 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.13D+00 1.51D-01. 117 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.98D-04 2.45D-03. 88 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.23D-07 3.85D-05. 9 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 7.21D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.53D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 568 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.069 13.024 187.553 -1.709 11.269 163.998 368.546 5.016 344.648 -15.468 33.141 386.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3820.700S 2017-12-16T00:12:23.000+01:00 -88.32508 -18.81775 -18.79718 -18.79665 -18.79092 -18.78266 -18.78211 -18.76026 -10.01040 -9.97985 -9.97689 -9.96973 -9.96814 -9.96490 -9.95601 -9.92976 -9.91796 -9.91753 -9.91713 -9.91579 -9.91349 -7.91592 -5.93580 -5.93444 -5.93286 -1.01115 -0.98860 -0.96180 -0.93854 -0.92789 -0.92232 -0.91161 -0.78881 -0.74575 -0.72429 -0.71859 -0.69443 -0.68436 -0.63367 -0.61935 -0.59731 -0.58085 -0.55812 -0.53917 -0.51685 -0.50216 -0.48970 -0.47608 -0.47251 -0.46184 -0.45493 -0.45260 -0.44315 -0.43292 -0.43091 -0.41862 -0.41354 -0.40588 -0.40384 -0.39813 -0.38654 -0.38281 -0.37974 -0.37350 -0.35993 -0.35256 -0.32962 -0.32816 -0.31553 -0.31079 -0.30877 -0.29938 -0.28358 -0.27546 -0.27439 -0.27219 -0.26654 -0.25614 -0.24962 -0.24454 -0.23701 -0.23096 -0.22761 -0.22372 -0.13772 -0.07620 -0.05071 -0.04660 -0.02754 0.00009 0.02420 0.03481 0.03823 0.07003 0.07597 0.07906 0.08452 0.08676 0.09407 0.10157 0.10769 0.11556 0.12337 0.12458 0.12654 0.12991 0.13390 0.13916 0.14574 0.14982 0.15842 0.16314 0.17015 0.17313 0.18197 0.18926 0.19296 0.19333 0.20083 0.20308 0.21227 0.22430 0.22960 0.23295 0.23764 0.24677 0.25350 0.27149 0.28176 0.29388 0.29824 0.31246 0.31624 0.32709 0.33370 0.34031 0.34739 0.35102 0.35521 0.35934 0.36203 0.36731 0.38143 0.39214 0.39310 0.39401 0.40714 0.41152 0.41509 0.42196 0.43013 0.43718 0.44160 0.45817 0.46840 0.47327 0.48963 0.49136 0.50062 0.50803 0.51459 0.53459 0.57320 0.58408 0.59263 0.60519 0.60795 0.62083 0.63107 0.64680 0.65109 0.67266 0.67791 0.68885 0.70547 0.72028 0.72816 0.74167 0.76316 0.77401 0.78530 0.79821 0.80877 0.84499 0.85315 0.87760 0.89088 0.90026 0.90280 0.90796 0.91148 0.92159 0.92608 0.94535 0.95723 0.96379 0.96901 0.98651 1.00914 1.02498 1.03336 1.03604 1.05756 1.06745 1.09025 1.10304 1.10503 1.11684 1.13026 1.14435 1.15787 1.17046 1.18317 1.20463 1.22660 1.25112 1.29310 1.31117 1.31972 1.35468 1.39725 1.43950 1.46779 1.48537 1.67500 1.69815 1.71387 1.77734 1.85513 5.02442 5.04901 5.08855 7.22298 22.30560 22.41314 22.49930 22.50770 22.52672 22.54599 22.56317 22.58613 22.61098 22.63001 22.64829 22.67157 22.76642 41.37824 41.39326 41.47480 41.50542 41.51355 41.53359 41.56848 191.43839 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 S O O O O O O O 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 1.065998 -0.220501 -0.449770 -0.304719 -0.466457 -0.437228 -0.496130 -0.522415 -0.108470 -0.169369 -0.084339 -0.059172 -0.339961 -0.327873 0.362529 -0.736783 -0.373902 -0.414531 -0.224122 -0.225739 -0.239643 0.282561 0.249200 0.220719 0.289386 0.204698 0.250961 0.372569 0.366892 0.213855 0.240085 0.286001 0.318940 0.284900 0.232178 0.270405 0.229545 0.228476 0.231226 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 S O O O O O O O C C C C C C C C C C C C C 1.065998 -0.220501 -0.449770 -0.304719 -0.093887 -0.070337 -0.496130 -0.522415 0.174091 0.079831 0.136380 0.230213 0.115699 0.126067 0.362529 0.153058 -0.141724 -0.144126 0.005423 0.002737 -0.008417 0.00000 2.14255117e+00 -1.88389993e-01 1.02431762e+00 2.21068753e+02 1.30239182e+01 1.87553012e+02 -1.70922557e+00 1.12691433e+01 1.63998207e+02 -12.7283 -8.7054 -0.0007 -0.0005 0.0014 8.6476 11.9114 15.4685 29.8969 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 -6.4574 13.8541 29.5893 39.6207 45.0511 71.5968 86.6970 117.0370 120.7574 149.9729 162.2207 178.4646 187.5776 195.1633 201.2939 231.8126 236.9721 254.3347 263.6236 316.1708 337.9871 347.9104 370.4285 389.1701 403.2001 404.1443 456.6406 459.8003 461.7481 498.4921 535.4472 548.7042 583.0546 592.2678 607.4477 617.7296 689.0245 703.5182 738.6728 744.6084 801.4353 803.6995 834.7899 859.7119 862.4010 888.8386 906.8620 915.5020 918.6271 941.7782 954.0840 984.3817 988.9452 990.8005 995.7117 998.6228 1015.8827 1025.6142 1028.7617 1040.6113 1043.1018 1064.7655 1082.9607 1091.6928 1119.4600 1172.8918 1186.0140 1190.9029 1203.4022 1215.0242 1216.9166 1235.4520 1256.0171 1294.5292 1310.4860 1316.4331 1317.1528 1323.2996 1339.8645 1344.2930 1359.6708 1366.3659 1373.9903 1388.9450 1393.1720 1411.5031 1420.9658 1438.2669 1443.7587 1474.1780 1486.6418 1593.5166 1617.9848 2943.2194 2950.2934 2994.4316 2998.1211 3016.0073 3032.1325 3039.6979 3048.2682 3110.4771 3115.3292 3127.4755 3141.5254 3158.1495 3168.8390 3184.1874 3188.9350 3506.8882 3562.4182 4.2868 6.2350 5.4506 5.3130 5.1829 4.2132 5.9057 5.0325 5.5802 5.8975 6.9082 1.1941 4.5600 4.1337 2.9829 5.4483 4.5196 5.0806 4.9989 5.0630 3.1717 5.5040 5.6955 5.8481 2.9453 3.4869 1.3626 2.9189 4.9192 1.1762 7.1287 6.7857 5.4264 6.7747 5.5142 6.1969 5.6341 2.6070 1.3645 4.6243 4.2083 4.1332 11.2046 2.2515 1.5975 3.3849 1.9816 1.9229 2.1596 4.6388 4.2898 1.3858 4.5894 1.9482 1.8923 2.1140 1.8156 4.4658 2.1720 2.2453 2.0337 4.9129 1.6207 2.1624 2.4630 1.0534 1.1172 1.2609 1.0876 2.4375 1.1717 1.3335 1.1248 1.2945 1.2798 1.3530 1.1561 1.2870 1.2000 1.3329 1.3033 1.5825 1.8273 1.6642 2.6979 1.0541 1.0518 2.1060 1.0928 1.1214 2.1672 6.1225 5.9887 1.0591 1.0825 1.0682 1.1011 1.0838 1.0243 1.0848 1.0874 1.0981 1.0876 1.0867 1.0927 1.0959 1.0992 1.1087 1.1076 1.0647 1.0657 0.0001 0.0007 0.0028 0.0049 0.0062 0.0127 0.0262 0.0406 0.0479 0.0782 0.1071 0.0224 0.0945 0.0928 0.0712 0.1725 0.1495 0.1936 0.2047 0.2982 0.2135 0.3925 0.4605 0.5218 0.2821 0.3356 0.1674 0.3636 0.6180 0.1722 1.2042 1.2037 1.0869 1.4002 1.1988 1.3932 1.5760 0.7602 0.4387 1.5106 1.5926 1.5730 4.6004 0.9805 0.7000 1.5756 0.9602 0.9496 1.0737 2.4241 2.3007 0.7912 2.6446 1.1269 1.1054 1.2421 1.1040 2.7677 1.3544 1.4325 1.3038 3.2817 1.1199 1.5184 1.8185 0.8538 0.9259 1.0536 0.9280 2.1201 1.0224 1.1992 1.0455 1.2781 1.2950 1.3815 1.1817 1.3278 1.2693 1.4192 1.4196 1.7407 2.0325 1.8916 3.0852 1.2373 1.2513 2.5667 1.3421 1.4359 2.8221 9.1599 9.2370 5.4052 5.5514 5.6431 5.8317 5.8085 5.5487 5.9055 5.9531 6.2597 6.2194 6.2623 6.3540 6.4403 6.5029 6.6228 6.6361 7.7147 7.9683 0.4280 0.2463 4.8323 2.3091 1.5347 1.4542 1.6839 7.4757 5.3081 2.0194 2.9862 0.4824 0.3491 4.4411 7.2729 6.8636 1.1982 3.5650 2.8456 17.1834 5.5863 49.1454 53.2185 3.6014 6.3138 42.2822 80.6952 28.0579 17.4821 206.1645 15.2720 29.9094 20.7610 37.6263 6.9981 0.4799 14.6626 18.0982 91.1704 45.5009 8.1246 19.4361 57.2172 21.8002 7.9059 14.8330 11.0470 17.3153 32.7680 211.8107 50.3939 0.5142 3.6543 26.3501 63.6746 86.3405 6.2072 88.2141 2.6583 48.8569 57.8445 75.9969 5.8881 30.9596 78.6428 0.1300 5.1458 42.0215 2.3306 2.2659 41.0391 18.6391 8.7399 7.8376 10.7517 30.7636 1.8724 23.6341 2.9721 12.4571 3.3120 40.7937 13.7030 25.8268 1.4608 7.9178 11.4725 7.4771 9.0311 15.9731 12.3260 1.2720 7.4374 26.4667 34.4827 43.1704 27.5200 39.2969 5.0996 7.7476 11.4422 12.4045 7.9216 0.5200 24.6049 30.5074 11.2755 2.9981 3.9212 23.8397 21.6999 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 0.04 -0.02 0.01 -0.04 0.09 -0.03 0.02 0.02 -0.10 0.03 0.03 0.00 -0.01 -0.04 0.08 -0.05 -0.09 -0.05 0.06 -0.02 0.03 0.03 0.05 0.00 0.01 0.01 -0.02 -0.02 -0.04 0.01 -0.05 0.04 -0.02 0.01 -0.06 0.00 -0.07 0.02 -0.12 0.04 0.02 -0.06 0.02 -0.03 0.11 0.02 0.03 -0.21 0.06 0.02 0.17 -0.05 0.03 -0.14 0.03 0.02 0.24 -0.08 0.02 0.09 -0.04 0.06 0.04 0.00 0.01 -0.07 -0.01 -0.06 -0.01 -0.07 0.08 0.00 0.03 -0.07 -0.06 -0.08 -0.09 0.03 -0.09 0.06 -0.01 0.01 -0.01 0.08 -0.04 0.01 -0.17 0.01 0.05 -0.14 0.10 -0.03 0.07 0.02 0.04 0.16 -0.02 -0.11 0.16 0.03 0.03 -0.39 0.11 0.01 0.27 -0.08 0.03 -0.26 0.06 0.01 0.40 -0.13 0.02 0.14 -0.06 0.13 -0.06 0.02 -0.08 -0.05 -0.01 0.06 -0.05 0.01 -0.03 -0.14 0.02 -0.03 0.03 -0.01 -0.10 0.07 -0.03 0.11 -0.04 -0.03 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